Changeset 863


Ignore:
Timestamp:
Mar 13, 2013 10:43:09 AM (9 years ago)
Author:
vondreele
Message:

fix to notebook & comment (not allowed) editing
avoid a dead window problem with comments/notebook
fix atom editing problems with no rigid bodies
work on help text

Location:
trunk
Files:
9 edited

Legend:

Unmodified
Added
Removed
  • trunk/Exercises/sucrose/11bmb_8714.fxye

    r823 r863  
    1 /home/beams/S11BM/data/jul12/11bmb_8714.mda JUL 26, 2012 14:03:07.372586 
     1/home/beams/S11BM/data/jul12/11bmb_8714.mda JUL 26, 2012 14:03:07.372586
    22# Run no. =               8714
    33# No. steps =             34000
     
    2020# Calibrated wavelength = 0.413259
    2121# Normalization factor  = 8.2762
    22 BANK 1 49494 49494 CONS 50.000000 0.099987  0 0 FXYE
     22BANK 1 49493 49493 CONS 50.000000 0.099987  0 0 FXYE
    2323 50.000000 142.728866 17.503056
    2424 50.099987 103.315073 14.975092
     
    4951449514 4998.443206 78.765120 24.675304
    4951549515 4998.543193 36.695248 16.901827
    49516  4998.643179 24.814326 13.941939
  • trunk/GSASII.py

    r858 r863  
    18881888
    18891889    def OnFileSave(self, event):
     1890       
    18901891        if self.GSASprojectfile:
    18911892            self.PatternTree.SetItemText(self.root,'Loaded Data: '+self.GSASprojectfile)
  • trunk/GSASIIgrid.py

    r862 r863  
    15151515################################################################################           
    15161516       
    1517 def UpdateNotebook(G2frame,data):       
    1518     if data:
    1519         G2frame.dataFrame.SetLabel('Notebook')
    1520         G2frame.dataDisplay = wx.TextCtrl(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize(),
    1521             style=wx.TE_MULTILINE|wx.TE_PROCESS_ENTER | wx.TE_DONTWRAP)
    1522         for line in data:
    1523             G2frame.dataDisplay.AppendText(line+"\n")
    1524             G2frame.dataDisplay.AppendText('Notebook entry @ '+time.ctime()+"\n")
     1517def UpdateNotebook(G2frame,data):
     1518   
     1519    def OnNoteBook(event):
     1520        data = G2frame.dataDisplay.GetValue()
     1521        G2frame.PatternTree.SetItemPyData(GetPatternTreeItemId(G2frame,G2frame.root,'Notebook'),data)
     1522                   
     1523    if G2frame.dataDisplay:
     1524        G2frame.dataDisplay.Destroy()
     1525    G2frame.dataFrame.SetLabel('Notebook')
     1526    G2frame.dataDisplay = wx.TextCtrl(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize(),
     1527        style=wx.TE_MULTILINE|wx.TE_PROCESS_ENTER | wx.TE_DONTWRAP)
     1528    G2frame.dataDisplay.Bind(wx.EVT_TEXT_ENTER,OnNoteBook)
     1529    G2frame.dataDisplay.Bind(wx.EVT_KILL_FOCUS,OnNoteBook)
     1530    for line in data:
     1531        G2frame.dataDisplay.AppendText(line+"\n")
     1532    G2frame.dataDisplay.AppendText('Notebook entry @ '+time.ctime()+"\n")
     1533    G2frame.dataFrame.setSizePosLeft([400,250])
    15251534           
    15261535################################################################################
     
    16911700       
    16921701def UpdateComments(G2frame,data):                   
     1702
     1703    if G2frame.dataDisplay:
     1704        G2frame.dataDisplay.Destroy()
    16931705    G2frame.dataFrame.SetLabel('Comments')
    16941706    G2frame.dataDisplay = wx.TextCtrl(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize(),
    1695         style=wx.TE_MULTILINE|wx.TE_PROCESS_ENTER | wx.TE_DONTWRAP)
     1707        style=wx.TE_MULTILINE|wx.TE_READONLY|wx.TE_DONTWRAP)
    16961708    for line in data:
    1697         if line[-1] == '\n':
    1698             G2frame.dataDisplay.AppendText(line)
    1699         else:
    1700             G2frame.dataDisplay.AppendText(line+'\n')
     1709        G2frame.dataDisplay.AppendText(line+'\n')
     1710    G2frame.dataFrame.setSizePosLeft([400,250])
    17011711           
    17021712################################################################################
     
    20172027        SetDataMenuBar(G2frame)
    20182028        if G2frame.dataFrame.GetLabel() == 'Comments':
    2019             data = [G2frame.dataDisplay.GetValue()]
    2020             G2frame.dataDisplay.Clear()
    2021             Id = GetPatternTreeItemId(G2frame,G2frame.root, 'Comments')
    2022             if Id: G2frame.PatternTree.SetItemPyData(Id,data)
     2029            try:
     2030                data = [G2frame.dataDisplay.GetValue()]
     2031                G2frame.dataDisplay.Clear()
     2032                Id = GetPatternTreeItemId(G2frame,G2frame.root, 'Comments')
     2033                if Id: G2frame.PatternTree.SetItemPyData(Id,data)
     2034            except:     #clumsy but avoids dead window problem when opening another project
     2035                pass
    20232036        elif G2frame.dataFrame.GetLabel() == 'Notebook':
    2024             data = [G2frame.dataDisplay.GetValue()]
    2025             G2frame.dataDisplay.Clear()
    2026             Id = GetPatternTreeItemId(G2frame,G2frame.root, 'Notebook')
    2027             if Id: G2frame.PatternTree.SetItemPyData(Id,data)
     2037            try:
     2038                data = [G2frame.dataDisplay.GetValue()]
     2039                G2frame.dataDisplay.Clear()
     2040                Id = GetPatternTreeItemId(G2frame,G2frame.root, 'Notebook')
     2041                if Id: G2frame.PatternTree.SetItemPyData(Id,data)
     2042            except:     #clumsy but avoids dead window problem when opening another project
     2043                pass
    20282044        elif 'Phase Data for' in G2frame.dataFrame.GetLabel():
    20292045            if G2frame.dataDisplay:
  • trunk/GSASIIphsGUI.py

    r862 r863  
    916916                            if Atoms.GetColLabelValue(c) == 'refine':
    917917                                rbExcl = rbAtmDict.get(atomData[r][-1],'')
    918                                 for excl in rbExcl:
    919                                     atomData[r][c] = parms.replace(excl,'')
     918                                if rbExcl:
     919                                    for excl in rbExcl:
     920                                        atomData[r][c] = parms.replace(excl,'')
     921                                else:
     922                                    atomData[r][c] = parms
    920923                            else:
    921924                                atomData[r][c] = parms
     
    10991102                atId = atomData[row][-1]
    11001103                rbExcl = rbAtmDict.get(atId,'')
    1101                 if 'X' in rbExcl:
    1102                     for c in range(0,colX+3):
    1103                         if c != colR:
    1104                             Atoms.SetCellStyle(row,c,VERY_LIGHT_GREY,True)                       
    1105                 Atoms.SetReadOnly(row,colType,True)
    11061104                Atoms.SetReadOnly(row,colSS,True)                         #site sym
    11071105                Atoms.SetReadOnly(row,colSS+1,True)                       #Mult
     
    11251123                        Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True)
    11261124                        Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY)
     1125                if 'X' in rbExcl:
     1126                    for c in range(0,colX+3):
     1127                        if c != colR:
     1128                            Atoms.SetCellStyle(row,c,VERY_LIGHT_GREY,True)
    11271129            Atoms.AutoSizeColumns(False)
    11281130
     
    40754077    def OnShowBonds(event):
    40764078        generalData = data['General']
    4077         if generalData['Map']['Show bonds']:
     4079        if generalData['Map'].get('Show bonds',False):
    40784080            generalData['Map']['Show bonds'] = False
    40794081            G2frame.dataFrame.MapPeaksEdit.SetLabel(G2gd.wxID_SHOWBONDS,'Show bonds')
  • trunk/GSASIIplot.py

    r860 r863  
    17321732
    17331733    def OnMotion(event):
     1734        #there is a problem here - reports wrong values
    17341735        if event.button:
    17351736            ytics = imgAx.get_yticks()
     
    26242625    if 'Map' in generalData:
    26252626        mapData = generalData['Map']
    2626         showBonds = mapData['Show bonds']
     2627        showBonds = mapData.get('Show bonds',False)
    26272628    if 'Flip' in generalData:
    26282629        flipData = generalData['Flip']                       
  • trunk/GSASIIrestrGUI.py

    r848 r863  
    210210        if len(Lists['origin']) and len(Lists['target']):
    211211            bond = 1.54
    212             dlg = G2phG.SingleFloatDialog(G2frame,'Distance','Enter restraint distance for bond',bond,[0.01,4.],'%.4f')
     212            dlg = G2gd.SingleFloatDialog(G2frame,'Distance','Enter restraint distance for bond',bond,[0.01,4.],'%.4f')
    213213            if dlg.ShowModal() == wx.ID_OK:
    214214                bond = dlg.GetValue()
  • trunk/GSASIIstruct.py

    r860 r863  
    39663966        GetFobsSq(Histo,Phases,parmDict,calcControls)
    39673967        sigDict = dict(zip(varyList,sig))
    3968         newCellDict = GetNewCellParms(parmDict,varyList)
    3969         newAtomDict = ApplyXYZshifts(parmDict,varyList)
     3968        newCellDict = copy.deepcopy(GetNewCellParms(parmDict,varyList))
     3969        newAtomDict = copy.deepcopy(ApplyXYZshifts(parmDict,varyList))
    39703970        covData = {'variables':result[0],'varyList':varyList,'sig':sig,'Rvals':Rvals,
    39713971            'covMatrix':covMatrix,'title':histogram,'newAtomDict':newAtomDict,'newCellDict':newCellDict}
  • trunk/help/gsasII.html

    r791 r863  
    2525  <o:Author>Von Dreele</o:Author>
    2626  <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>103</o:Revision>
    28   <o:TotalTime>3119</o:TotalTime>
     27  <o:Revision>111</o:Revision>
     28  <o:TotalTime>3720</o:TotalTime>
    2929  <o:Created>2011-11-28T16:49:00Z</o:Created>
    30   <o:LastSaved>2012-10-19T18:11:00Z</o:LastSaved>
    31   <o:Pages>9</o:Pages>
    32   <o:Words>8495</o:Words>
    33   <o:Characters>48423</o:Characters>
     30  <o:LastSaved>2013-03-12T17:43:00Z</o:LastSaved>
     31  <o:Pages>11</o:Pages>
     32  <o:Words>10078</o:Words>
     33  <o:Characters>57446</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    35   <o:Lines>403</o:Lines>
    36   <o:Paragraphs>113</o:Paragraphs>
    37   <o:CharactersWithSpaces>56805</o:CharactersWithSpaces>
     35  <o:Lines>478</o:Lines>
     36  <o:Paragraphs>134</o:Paragraphs>
     37  <o:CharactersWithSpaces>67390</o:CharactersWithSpaces>
    3838  <o:Version>14.00</o:Version>
    3939 </o:DocumentProperties>
     
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     1422        margin-left:45.0pt;
    14271423        text-indent:-.25in;}
    14281424@list l11:level2
    1429         {mso-level-tab-stop:1.0in;
    1430         mso-level-number-position:left;
    1431         text-indent:-.25in;}
    1432 @list l11:level3
    1433         {mso-level-tab-stop:1.5in;
    1434         mso-level-number-position:left;
    1435         text-indent:-.25in;}
    1436 @list l11:level4
    1437         {mso-level-tab-stop:2.0in;
    1438         mso-level-number-position:left;
    1439         text-indent:-.25in;}
    1440 @list l11:level5
    1441         {mso-level-tab-stop:2.5in;
    1442         mso-level-number-position:left;
    1443         text-indent:-.25in;}
    1444 @list l11:level6
    1445         {mso-level-tab-stop:3.0in;
    1446         mso-level-number-position:left;
    1447         text-indent:-.25in;}
    1448 @list l11:level7
    1449         {mso-level-tab-stop:3.5in;
    1450         mso-level-number-position:left;
    1451         text-indent:-.25in;}
    1452 @list l11:level8
    1453         {mso-level-tab-stop:4.0in;
    1454         mso-level-number-position:left;
    1455         text-indent:-.25in;}
    1456 @list l11:level9
    1457         {mso-level-tab-stop:4.5in;
    1458         mso-level-number-position:left;
    1459         text-indent:-.25in;}
    1460 @list l12
    1461         {mso-list-id:742676264;
    1462         mso-list-template-ids:326264828;}
    1463 @list l12:level1
    1464         {mso-level-tab-stop:none;
    1465         mso-level-number-position:left;
    1466         text-indent:-.25in;}
    1467 @list l12:level2
    14681425        {mso-level-number-format:alpha-lower;
    14691426        mso-level-tab-stop:1.0in;
     
    14741431        mso-ansi-font-weight:normal;
    14751432        mso-ansi-font-style:normal;}
     1433@list l11:level3
     1434        {mso-level-tab-stop:1.5in;
     1435        mso-level-number-position:left;
     1436        text-indent:-.25in;}
     1437@list l11:level4
     1438        {mso-level-number-format:alpha-lower;
     1439        mso-level-tab-stop:2.0in;
     1440        mso-level-number-position:left;
     1441        text-indent:-.25in;}
     1442@list l11:level5
     1443        {mso-level-tab-stop:2.5in;
     1444        mso-level-number-position:left;
     1445        text-indent:-.25in;}
     1446@list l11:level6
     1447        {mso-level-tab-stop:3.0in;
     1448        mso-level-number-position:left;
     1449        text-indent:-.25in;}
     1450@list l11:level7
     1451        {mso-level-tab-stop:3.5in;
     1452        mso-level-number-position:left;
     1453        text-indent:-.25in;}
     1454@list l11:level8
     1455        {mso-level-tab-stop:4.0in;
     1456        mso-level-number-position:left;
     1457        text-indent:-.25in;}
     1458@list l11:level9
     1459        {mso-level-tab-stop:4.5in;
     1460        mso-level-number-position:left;
     1461        text-indent:-.25in;}
     1462@list l12
     1463        {mso-list-id:850026630;
     1464        mso-list-type:hybrid;
     1465        mso-list-template-ids:120980256 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1466@list l12:level1
     1467        {mso-level-tab-stop:none;
     1468        mso-level-number-position:left;
     1469        text-indent:-.25in;}
     1470@list l12:level2
     1471        {mso-level-number-format:alpha-lower;
     1472        mso-level-tab-stop:none;
     1473        mso-level-number-position:left;
     1474        text-indent:-.25in;}
    14761475@list l12:level3
    14771476        {mso-level-tab-stop:1.5in;
     
    14791478        text-indent:-.25in;}
    14801479@list l12:level4
    1481         {mso-level-number-format:alpha-lower;
    1482         mso-level-tab-stop:2.0in;
     1480        {mso-level-tab-stop:2.0in;
    14831481        mso-level-number-position:left;
    14841482        text-indent:-.25in;}
     
    16301628        text-indent:-.25in;}
    16311629@list l16
    1632         {mso-list-id:1162892763;
     1630        {mso-list-id:1211770204;
    16331631        mso-list-type:hybrid;
    1634         mso-list-template-ids:2091276960 -1984140816 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1632        mso-list-template-ids:-399582512 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    16351633@list l16:level1
     1634        {mso-level-tab-stop:none;
     1635        mso-level-number-position:left;
     1636        margin-left:.25in;
     1637        text-indent:-.25in;}
     1638@list l16:level2
    16361639        {mso-level-number-format:alpha-lower;
    16371640        mso-level-tab-stop:none;
    16381641        mso-level-number-position:left;
    1639         margin-left:1.0in;
    1640         text-indent:-.25in;}
    1641 @list l16:level2
    1642         {mso-level-tab-stop:1.0in;
    1643         mso-level-number-position:left;
     1642        margin-left:.75in;
    16441643        text-indent:-.25in;}
    16451644@list l16:level3
    1646         {mso-level-tab-stop:1.5in;
    1647         mso-level-number-position:left;
    1648         text-indent:-.25in;}
     1645        {mso-level-number-format:roman-lower;
     1646        mso-level-tab-stop:none;
     1647        mso-level-number-position:right;
     1648        margin-left:1.25in;
     1649        text-indent:-9.0pt;}
    16491650@list l16:level4
    1650         {mso-level-tab-stop:2.0in;
    1651         mso-level-number-position:left;
     1651        {mso-level-tab-stop:none;
     1652        mso-level-number-position:left;
     1653        margin-left:1.75in;
    16521654        text-indent:-.25in;}
    16531655@list l16:level5
    1654         {mso-level-tab-stop:2.5in;
    1655         mso-level-number-position:left;
     1656        {mso-level-number-format:alpha-lower;
     1657        mso-level-tab-stop:none;
     1658        mso-level-number-position:left;
     1659        margin-left:2.25in;
    16561660        text-indent:-.25in;}
    16571661@list l16:level6
    1658         {mso-level-tab-stop:3.0in;
    1659         mso-level-number-position:left;
    1660         text-indent:-.25in;}
     1662        {mso-level-number-format:roman-lower;
     1663        mso-level-tab-stop:none;
     1664        mso-level-number-position:right;
     1665        margin-left:2.75in;
     1666        text-indent:-9.0pt;}
    16611667@list l16:level7
    1662         {mso-level-tab-stop:3.5in;
    1663         mso-level-number-position:left;
     1668        {mso-level-tab-stop:none;
     1669        mso-level-number-position:left;
     1670        margin-left:3.25in;
    16641671        text-indent:-.25in;}
    16651672@list l16:level8
    1666         {mso-level-tab-stop:4.0in;
    1667         mso-level-number-position:left;
     1673        {mso-level-number-format:alpha-lower;
     1674        mso-level-tab-stop:none;
     1675        mso-level-number-position:left;
     1676        margin-left:3.75in;
    16681677        text-indent:-.25in;}
    16691678@list l16:level9
    1670         {mso-level-tab-stop:4.5in;
    1671         mso-level-number-position:left;
    1672         text-indent:-.25in;}
     1679        {mso-level-number-format:roman-lower;
     1680        mso-level-tab-stop:none;
     1681        mso-level-number-position:right;
     1682        margin-left:4.25in;
     1683        text-indent:-9.0pt;}
    16731684@list l17
    16741685        {mso-list-id:1323200535;
     
    17991810        text-indent:-.25in;}
    18001811@list l20
    1801         {mso-list-id:1574588387;
     1812        {mso-list-id:1413820461;
    18021813        mso-list-type:hybrid;
    1803         mso-list-template-ids:553137230 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1814        mso-list-template-ids:-399582512 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    18041815@list l20:level1
    18051816        {mso-level-tab-stop:none;
    18061817        mso-level-number-position:left;
     1818        margin-left:.25in;
    18071819        text-indent:-.25in;}
    18081820@list l20:level2
     
    18101822        mso-level-tab-stop:none;
    18111823        mso-level-number-position:left;
     1824        margin-left:.75in;
    18121825        text-indent:-.25in;}
    18131826@list l20:level3
     
    18151828        mso-level-tab-stop:none;
    18161829        mso-level-number-position:right;
     1830        margin-left:1.25in;
    18171831        text-indent:-9.0pt;}
    18181832@list l20:level4
    18191833        {mso-level-tab-stop:none;
    18201834        mso-level-number-position:left;
     1835        margin-left:1.75in;
    18211836        text-indent:-.25in;}
    18221837@list l20:level5
     
    18241839        mso-level-tab-stop:none;
    18251840        mso-level-number-position:left;
     1841        margin-left:2.25in;
    18261842        text-indent:-.25in;}
    18271843@list l20:level6
     
    18291845        mso-level-tab-stop:none;
    18301846        mso-level-number-position:right;
     1847        margin-left:2.75in;
    18311848        text-indent:-9.0pt;}
    18321849@list l20:level7
    18331850        {mso-level-tab-stop:none;
    18341851        mso-level-number-position:left;
     1852        margin-left:3.25in;
    18351853        text-indent:-.25in;}
    18361854@list l20:level8
     
    18381856        mso-level-tab-stop:none;
    18391857        mso-level-number-position:left;
     1858        margin-left:3.75in;
    18401859        text-indent:-.25in;}
    18411860@list l20:level9
     
    18431862        mso-level-tab-stop:none;
    18441863        mso-level-number-position:right;
     1864        margin-left:4.25in;
    18451865        text-indent:-9.0pt;}
    18461866@list l21
     
    19691989        text-indent:-.25in;}
    19701990@list l24
     1991        {mso-list-id:1773695911;
     1992        mso-list-type:hybrid;
     1993        mso-list-template-ids:-1704541642 595615172 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1994@list l24:level1
     1995        {mso-level-tab-stop:none;
     1996        mso-level-number-position:left;
     1997        margin-left:.75in;
     1998        text-indent:-.25in;}
     1999@list l24:level2
     2000        {mso-level-number-format:alpha-lower;
     2001        mso-level-tab-stop:none;
     2002        mso-level-number-position:left;
     2003        margin-left:1.25in;
     2004        text-indent:-.25in;}
     2005@list l24:level3
     2006        {mso-level-number-format:roman-lower;
     2007        mso-level-tab-stop:none;
     2008        mso-level-number-position:right;
     2009        margin-left:1.75in;
     2010        text-indent:-9.0pt;}
     2011@list l24:level4
     2012        {mso-level-tab-stop:none;
     2013        mso-level-number-position:left;
     2014        margin-left:2.25in;
     2015        text-indent:-.25in;}
     2016@list l24:level5
     2017        {mso-level-number-format:alpha-lower;
     2018        mso-level-tab-stop:none;
     2019        mso-level-number-position:left;
     2020        margin-left:2.75in;
     2021        text-indent:-.25in;}
     2022@list l24:level6
     2023        {mso-level-number-format:roman-lower;
     2024        mso-level-tab-stop:none;
     2025        mso-level-number-position:right;
     2026        margin-left:3.25in;
     2027        text-indent:-9.0pt;}
     2028@list l24:level7
     2029        {mso-level-tab-stop:none;
     2030        mso-level-number-position:left;
     2031        margin-left:3.75in;
     2032        text-indent:-.25in;}
     2033@list l24:level8
     2034        {mso-level-number-format:alpha-lower;
     2035        mso-level-tab-stop:none;
     2036        mso-level-number-position:left;
     2037        margin-left:4.25in;
     2038        text-indent:-.25in;}
     2039@list l24:level9
     2040        {mso-level-number-format:roman-lower;
     2041        mso-level-tab-stop:none;
     2042        mso-level-number-position:right;
     2043        margin-left:4.75in;
     2044        text-indent:-9.0pt;}
     2045@list l25
    19712046        {mso-list-id:2029942403;
    19722047        mso-list-template-ids:1555050902;}
    1973 @list l24:level1
     2048@list l25:level1
    19742049        {mso-level-tab-stop:none;
    19752050        mso-level-number-position:left;
    19762051        text-indent:-.25in;}
    1977 @list l24:level2
     2052@list l25:level2
    19782053        {mso-level-tab-stop:1.0in;
    19792054        mso-level-number-position:left;
    19802055        text-indent:-.25in;}
    1981 @list l24:level3
     2056@list l25:level3
    19822057        {mso-level-tab-stop:1.5in;
    19832058        mso-level-number-position:left;
    19842059        text-indent:-.25in;}
    1985 @list l24:level4
     2060@list l25:level4
    19862061        {mso-level-tab-stop:2.0in;
    19872062        mso-level-number-position:left;
    19882063        text-indent:-.25in;}
    1989 @list l24:level5
     2064@list l25:level5
    19902065        {mso-level-tab-stop:2.5in;
    19912066        mso-level-number-position:left;
    19922067        text-indent:-.25in;}
    1993 @list l24:level6
     2068@list l25:level6
    19942069        {mso-level-tab-stop:3.0in;
    19952070        mso-level-number-position:left;
    19962071        text-indent:-.25in;}
    1997 @list l24:level7
     2072@list l25:level7
    19982073        {mso-level-tab-stop:3.5in;
    19992074        mso-level-number-position:left;
    20002075        text-indent:-.25in;}
    2001 @list l24:level8
     2076@list l25:level8
    20022077        {mso-level-tab-stop:4.0in;
    20032078        mso-level-number-position:left;
    20042079        text-indent:-.25in;}
    2005 @list l24:level9
     2080@list l25:level9
    20062081        {mso-level-tab-stop:4.5in;
    20072082        mso-level-number-position:left;
    20082083        text-indent:-.25in;}
    2009 @list l25
     2084@list l26
    20102085        {mso-list-id:2095858496;
    20112086        mso-list-type:hybrid;
    20122087        mso-list-template-ids:-2088890812 709683864 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    2013 @list l25:level1
     2088@list l26:level1
    20142089        {mso-level-tab-stop:none;
    20152090        mso-level-number-position:left;
    20162091        text-indent:-.25in;}
    2017 @list l25:level2
     2092@list l26:level2
    20182093        {mso-level-tab-stop:1.0in;
    20192094        mso-level-number-position:left;
    20202095        text-indent:-.25in;}
    2021 @list l25:level3
     2096@list l26:level3
    20222097        {mso-level-tab-stop:1.5in;
    20232098        mso-level-number-position:left;
    20242099        text-indent:-.25in;}
    2025 @list l25:level4
     2100@list l26:level4
    20262101        {mso-level-tab-stop:2.0in;
    20272102        mso-level-number-position:left;
    20282103        text-indent:-.25in;}
    2029 @list l25:level5
     2104@list l26:level5
    20302105        {mso-level-tab-stop:2.5in;
    20312106        mso-level-number-position:left;
    20322107        text-indent:-.25in;}
    2033 @list l25:level6
     2108@list l26:level6
    20342109        {mso-level-tab-stop:3.0in;
    20352110        mso-level-number-position:left;
    20362111        text-indent:-.25in;}
    2037 @list l25:level7
     2112@list l26:level7
    20382113        {mso-level-tab-stop:3.5in;
    20392114        mso-level-number-position:left;
    20402115        text-indent:-.25in;}
    2041 @list l25:level8
     2116@list l26:level8
    20422117        {mso-level-tab-stop:4.0in;
    20432118        mso-level-number-position:left;
    20442119        text-indent:-.25in;}
    2045 @list l25:level9
     2120@list l26:level9
    20462121        {mso-level-tab-stop:4.5in;
    20472122        mso-level-number-position:left;
    20482123        text-indent:-.25in;}
    2049 @list l26
     2124@list l27
    20502125        {mso-list-id:2114591880;
    20512126        mso-list-template-ids:-445226636;}
    2052 @list l26:level1
     2127@list l27:level1
    20532128        {mso-level-tab-stop:none;
    20542129        mso-level-number-position:left;
    20552130        text-indent:-.25in;}
    2056 @list l26:level2
     2131@list l27:level2
    20572132        {mso-level-number-format:alpha-lower;
    20582133        mso-level-tab-stop:1.0in;
    20592134        mso-level-number-position:left;
    20602135        text-indent:-.25in;}
    2061 @list l26:level3
     2136@list l27:level3
    20622137        {mso-level-tab-stop:1.5in;
    20632138        mso-level-number-position:left;
    20642139        text-indent:-.25in;}
    2065 @list l26:level4
     2140@list l27:level4
    20662141        {mso-level-number-format:alpha-lower;
    20672142        mso-level-tab-stop:2.0in;
    20682143        mso-level-number-position:left;
    20692144        text-indent:-.25in;}
    2070 @list l26:level5
     2145@list l27:level5
    20712146        {mso-level-tab-stop:2.5in;
    20722147        mso-level-number-position:left;
    20732148        text-indent:-.25in;}
    2074 @list l26:level6
     2149@list l27:level6
    20752150        {mso-level-tab-stop:3.0in;
    20762151        mso-level-number-position:left;
    20772152        text-indent:-.25in;}
    2078 @list l26:level7
     2153@list l27:level7
    20792154        {mso-level-tab-stop:3.5in;
    20802155        mso-level-number-position:left;
    20812156        text-indent:-.25in;}
    2082 @list l26:level8
     2157@list l27:level8
    20832158        {mso-level-tab-stop:4.0in;
    20842159        mso-level-number-position:left;
    20852160        text-indent:-.25in;}
    2086 @list l26:level9
     2161@list l27:level9
    20872162        {mso-level-tab-stop:4.5in;
    20882163        mso-level-number-position:left;
     
    22562331class=SpellE>gpx</span> file (e.g. name.bak3.gpx) to recover a previous version
    22572332of your project. Remember to <b style='mso-bidi-font-weight:normal'>Save As</b>&#8230;
    2258 to e.g. name.gpx to overwrite the current version. Otherwise you may get
     2333to e.g. name.gpx to overwrite the current version. Otherwise you will get
    22592334backups of your backup file (e.g. name.bak3.bak0.gpx, etc.).</p>
    22602335
     
    23092384style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    23102385style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2311 style='mso-bidi-font-weight:normal'>Read image data&#8230; - Read in 2-D powder
    2312 diffraction images (multiple patterns can be selected). GSAS-II can read many
    2313 different image file</b> formats including MAR345 files, Quantum ADSC files,
     2386style='mso-bidi-font-weight:normal'>Read image data&#8230; - </b>Read in 2-D
     2387powder diffraction images (multiple patterns can be selected). GSAS-II can read
     2388many different image file formats including MAR345 files, Quantum ADSC files,
    23142389and tiff files from Perkin-Elmer, Pilatus, and GE. Although many of these
    23152390formats have data fields that should contain relevant information for the
     
    23312406style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    23322407style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2333 style='mso-bidi-font-weight:normal'>Sum powder data</b> - </p>
     2408style='mso-bidi-font-weight:normal'>Sum powder data</b> &#8211; Form the sum of
     2409previously read powder patterns; each with a multiplier. Can be used to
     2410accumulate data, subtract background or empty container patterns, etc. Patterns
     2411used to form the sum must be of identical range and step size. Result is a new
     2412PWDR entry in the GSAS-II data tree.</p>
    23342413
    23352414<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    23372416style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    23382417style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2339 style='mso-bidi-font-weight:normal'>Sum image data</b> - </p>
     2418style='mso-bidi-font-weight:normal'>Sum image data</b> &#8211; Form the sum of
     2419previously read 2-D images; each with a multiplier. Can be used to accumulate
     2420data, subtract background or empty container patterns, etc. Images used to form
     2421the sum must be of identical size and source. Result is a new IMG entry in the
     2422GSAS-II data tree, and a GSAS-II image file is written for future use.</p>
    23402423
    23412424<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    23652448style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    23662449style='mso-bidi-font-weight:normal'>Rename data</b> &#8211; This might be a bad
    2367 idea!!</p>
     2450idea!! Don&#8217;t use this unless the data to be renamed has not been used
     2451anywhere in GSAS-II, e.g. only rename freshly read data.</p>
    23682452
    23692453<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    23862470pair distribution function (PDF) controls for each powder pattern selected in
    23872471the dialog box. See <b style='mso-bidi-font-weight:normal'><span
    2388 style='color:#4F81BD;mso-themecolor:accent1'><a href="#PDF_Controls">PDF
    2389 Controls</a></span></b> for further directions.</p>
     2472style='color:#4F81BD;mso-themecolor:accent1'><a href="#PDF_Controls">PDF Controls</a></span></b>
     2473for further directions.</p>
    23902474
    23912475<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    24062490class=GramE>:Ax:0&#8217;</span> for the x-position of the <span class=SpellE>zeroth</span>
    24072491atom in the <span class=SpellE>zeroth</span> phase while shift names have a
    2408 &#8216;d&#8217; in then, e.g. &#8216;0::dAx:0&#8217;. </p>
     2492&#8216;d&#8217; in then, e.g. &#8216;0::dAx:0&#8217;. Press the window exit
     2493button to exit this dialog box.</p>
    24092494
    24102495<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    24282513style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    24292514style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    2430 &#8216;<b style='mso-bidi-font-weight:normal'>Import</b>&#8217; &#8211; </p>
     2515&#8216;<b style='mso-bidi-font-weight:normal'>Import</b>&#8217; &#8211; A sub
     2516menu appears with choices for import of data. Each entry when selected with the
     2517mouse shows further submenus with specific imports that are available. Any of
     2518these files can be accessed from a zip file.</p>
    24312519
    24322520<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    24582546macromolecular phase information from a Protein Data Base file (name.PDB or
    24592547name.ENT). The file name is found in a directory dialog; you can change
    2460 directories as needed. Only .PDB or .ENT file names are shown. Be careful that
    2461 the space group symbol on the &#8216;CRYST1&#8217; record in the PDB file
    2462 follows the GSAS-II conventions (e.g. with spaces between axial fields). A
    2463 dialog box is shown with the proposed phase name. You can change it if desired.</p>
     2548directories as needed. Only .PDB (or .<span class=SpellE>pdb</span>) or .ENT
     2549(or .<span class=SpellE>ent</span>) file names are shown. Be careful that the
     2550space group symbol on the &#8216;CRYST1&#8217; record in the PDB file follows
     2551the GSAS-II conventions (e.g. with spaces between axial fields). A dialog box
     2552is shown with the proposed phase name. You can change it if desired.</p>
    24642553
    24652554<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    24842573class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b
    24852574style='mso-bidi-font-weight:normal'> GSAS-II <span class=SpellE>gpx</span> file</b>
    2486 This reads one phase from a GSAS-II project file (name.GPX). The file name is
    2487 found in a directory dialog; you can change directories as needed. Only .GPX
    2488 (or .<span class=SpellE>gpx</span>) file names are shown. If the selected file
    2489 has more than one phase, a dialog is shown with the choices; only one can be
    2490 chosen. If you want more than one, redo the <b style='mso-bidi-font-weight:
    2491 normal'>Import/Phase/from GSAS-II <span class=SpellE>gpx</span> file</b>
    2492 command. After selecting a phase, a dialog box is shown with the proposed phase
    2493 name. You can change it if desired.</p>
     2575This reads one phase from a GSAS-II project file (<span class=SpellE>name.gpx</span>).
     2576The file name is found in a directory dialog; you can change directories as
     2577needed. Only .<span class=SpellE>gpx</span> (or .GPX) file names are shown. If
     2578the selected file has more than one phase, a dialog is shown with the choices;
     2579only one can be chosen. If you want more than one, redo the <b
     2580style='mso-bidi-font-weight:normal'>Import/Phase/from GSAS-II <span
     2581class=SpellE>gpx</span> file</b> command. After selecting a phase, a dialog box
     2582is shown with the proposed phase name. You can change it if desired.</p>
    24942583
    24952584<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    25062595style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    25072596</span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Powder
    2508 Data &#8211; <o:p></o:p></b></p>
     2597Data </b>&#8211; results are<b style='mso-bidi-font-weight:normal'> </b>placed
     2598in the GSAS-II<b style='mso-bidi-font-weight:normal'> </b>data tree as
     2599&#8216;PWDR file name&#8217;.<b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
    25092600
    25102601<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    25122603style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    25132604style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2514 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from
    2515 CIF file <o:p></o:p></b></p>
     2605</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
     2606normal'>from</b></span><b style='mso-bidi-font-weight:normal'> CIF file </b>This
     2607reads one powder pattern (histogram) from a Crystallographic Information File (<span
     2608class=SpellE>name.CIF</span>). The file name is found in a directory dialog;
     2609you can change directories as needed. Only .CIF (or .<span class=SpellE>cif</span>)
     2610file names are shown. If the selected file has more than one powder pattern, a
     2611dialog is shown with the choices; only one can be chosen. If you want more than
     2612one, redo the <b style='mso-bidi-font-weight:normal'>Import/Powder Data/from
     2613CIF</b> <b style='mso-bidi-font-weight:normal'>file</b> command. <b
     2614style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
    25162615
    25172616<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    25192618style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    25202619style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2521 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from
    2522 GSAS file <o:p></o:p></b></p>
    2523 
    2524 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    2525 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    2526 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2527 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2528 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from <span
    2529 class=SpellE>Topas</span> <span class=SpellE>xye</span> file <o:p></o:p></b></p>
    2530 
    2531 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    2532 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    2533 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    2534 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2535 class=GramE><b style='mso-bidi-font-weight:normal'>guess</b></span><b
    2536 style='mso-bidi-font-weight:normal'> format from file </b>This attempts to read
    2537 one powder diffraction pattern (histogram) from a file trying the formats as
    2538 described above.</p>
    2539 
    2540 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2541 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><b
    2542 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2543 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2544 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Structure
    2545 Factor &#8211; <o:p></o:p></b></p>
    2546 
    2547 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    2548 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    2549 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2550 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2551 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from
    2552 HKL file<o:p></o:p></b></p>
    2553 
    2554 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    2555 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    2556 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2557 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2558 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from
    2559 CIF file<o:p></o:p></b></p>
     2620</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
     2621normal'>from</b></span><b style='mso-bidi-font-weight:normal'> GSAS file </b>This
     2622reads powder patterns (histograms) from the defined GSAS format powder data
     2623files. GSAS file types STD, ESD, FXY and FXYE are recognized. Neutron TOF data
     2624with a &#8216;TIME-MAP&#8217; are also recognized. The file names are found in
     2625a directory dialog; you can change directories as needed. If the selected files
     2626have more than one powder pattern, a dialog is shown with the choices. <b
     2627style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
    25602628
    25612629<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    25642632style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    25652633</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
     2634normal'>from</b></span><b style='mso-bidi-font-weight:normal'> <span
     2635class=SpellE>Topas</span> <span class=SpellE>xye</span> file </b>This reads
     2636powder patterns (histograms) from the defined <span class=SpellE>topas</span> <span
     2637class=SpellE>xye</span> format powder data files. This format is a simple
     26383-column (2-theta, intensity &amp; sig) text file. The file names are found in
     2639a directory dialog; you can change directories as needed. <b style='mso-bidi-font-weight:
     2640normal'><o:p></o:p></b></p>
     2641
     2642<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2643auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
     2644style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
     2645style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2646class=GramE><b style='mso-bidi-font-weight:normal'>guess</b></span><b
     2647style='mso-bidi-font-weight:normal'> format from file </b>This attempts to read
     2648one powder diffraction pattern (histogram) from a file trying the formats as
     2649described above.</p>
     2650
     2651<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2652auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><b
     2653style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
     2654style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2655</span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Structure
     2656Factor &#8211; </b>&#8211; results are<b style='mso-bidi-font-weight:normal'> </b>placed
     2657in the GSAS-II<b style='mso-bidi-font-weight:normal'> </b>data tree as
     2658&#8216;HKLF file name&#8217;.<b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
     2659
     2660<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2661auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
     2662style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
     2663style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2664</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
     2665normal'>from</b></span><b style='mso-bidi-font-weight:normal'> F**2 HKL file </b>This
     2666reads structure factors (as F**2) and sig(F**2) from a SHELX format .<span
     2667class=SpellE>hkl</span> file. The file names are found in a directory dialog;
     2668you can change directories as needed. You must know this is the content of this
     2669file as it will have no internal indication of its contents.<b
     2670style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
     2671
     2672<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2673auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
     2674style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
     2675style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2676</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
     2677normal'>from</b></span><b style='mso-bidi-font-weight:normal'> F HKL file</b>
     2678This reads structure factors (as F) and sig(F) from a SHELX format .<span
     2679class=SpellE>hkl</span> file. The file names are found in a directory dialog;
     2680you can change directories as needed. You must know this is the content of this
     2681file as it will have no internal indication of its contents.<b
     2682style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
     2683
     2684<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2685auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
     2686style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
     2687style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2688</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
     2689normal'>from</b></span><b style='mso-bidi-font-weight:normal'> CIF file</b>
     2690This reads structure factors (as F**2 or F) and sig(F**2 or F) from a .CIF (or
     2691.<span class=SpellE>cif</span>) or .FCF (or .<span class=SpellE>fcf</span>)
     2692format file. The file names are found in a directory dialog; you can change
     2693directories as needed. The internal structure of this file indicates in which
     2694form the structure factors are used.<b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
     2695
     2696<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2697auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
     2698style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
     2699style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2700</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    25662701normal'>guess</b></span><b style='mso-bidi-font-weight:normal'> format from
    25672702file</b> This attempts to read one set of single crystal structure factors from
    2568 a file trying the formats as described above.<b style='mso-bidi-font-weight:
    2569 normal'><o:p></o:p></b></p>
     2703a file trying the formats as described above. One should not use this for SHELX
     2704format files as the form of the structure factors is not indicated from within
     2705the file.<b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
    25702706
    25712707<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><span
     
    25782714style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    25792715style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2580 style='mso-bidi-font-weight:normal'>Export Powder Patterns&#8230;</b> - </p>
     2716style='mso-bidi-font-weight:normal'>Export Powder Patterns&#8230;</b> - not yet
     2717implemented</p>
    25812718
    25822719<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    25842721style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    25852722style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2586 style='mso-bidi-font-weight:normal'>Export All Peak Lists&#8230;</b> - </p>
     2723style='mso-bidi-font-weight:normal'>Export All Peak <span class=GramE>Lists</span>&#8230;</b>
     2724- This writes the contents of the Peak List for all PWDR data onto a simple
     2725text file. There will be a heading for each PWDR GSAS-II tree item and columns
     2726of values for position, intensity, sigma and gamma follow.</p>
    25872727
    25882728<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    25902730style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    25912731style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2592 style='mso-bidi-font-weight:normal'>Export HKLs&#8230;</b> - </p>
     2732style='mso-bidi-font-weight:normal'>Export HKLs&#8230;</b> - not yet
     2733implemented</p>
    25932734
    25942735<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    25962737style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    25972738style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2598 style='mso-bidi-font-weight:normal'>Export PDF&#8230;</b> - </p>
     2739style='mso-bidi-font-weight:normal'>Export PDF&#8230;</b> - This writes two
     2740simple text files name.gr and <span class=SpellE>name.sq</span> containing g(r)
     2741and s(q), respectively as 2 <span class=SpellE>colums</span> of data; a header
     2742on each indicated the source file name and the column headings. The name comes
     2743from the PDF entry in the GSAS-II data tree.</p>
    25992744
    26002745<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    26022747style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    26032748style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2604 style='mso-bidi-font-weight:normal'>Export Phase&#8230;</b> - </p>
     2749style='mso-bidi-font-weight:normal'>Export Phase&#8230;</b> - not yet
     2750implemented</p>
    26052751
    26062752<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
     
    26082754style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    26092755style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2610 style='mso-bidi-font-weight:normal'>Export CIF&#8230;</b> - </p>
     2756style='mso-bidi-font-weight:normal'>Export CIF&#8230;</b> - not yet implemented</p>
    26112757
    26122758<div class=MsoNormal align=center style='text-align:center'><span
     
    26402786window provides a place for you to enter whatever text commentary you wish.
    26412787Each time you enter this window, a date/time entry is provided for you. A
    2642 possibly useful technique is to select a portion of the console window after a
    2643 refinement completes (it will contain refinement results with residuals, new
    2644 values &amp; <span class=SpellE>esds</span>) and paste it into this Notebook
    2645 window so it becomes a part of your project file.<o:p></o:p></span></p>
     2788possibly useful technique is to select a portion of the <span class=SpellE>project.lst</span>
     2789file after a refinement completes (it will contain refinement results with
     2790residuals, new values &amp; <span class=SpellE>esds</span>) and paste it into
     2791this Notebook window so it becomes a part of your project file.<o:p></o:p></span></p>
    26462792
    26472793<h4><a name=Controls><span style='mso-fareast-font-family:"Times New Roman"'>Controls</span></a><span
     
    26492795
    26502796<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    2651 window provides the main controls for the major calculations in GSAS-II. At
    2652 present only Refinement Controls are presented. <o:p></o:p></span></p>
    2653 
    2654 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Two
    2655 of the main refinement tools are the <span class=SpellE><span class=GramE>fortran</span></span>
     2797window provides the main controls for the refinement calculations in GSAS-II.
     2798Two of the main refinement tools are the <span class=SpellE><span class=GramE>fortran</span></span>
    26562799MINPACK <span class=SpellE>lmdif</span> and <span class=SpellE>lmder</span>
    26572800algorithms wrapped in python as provided in the <span class=SpellE>Scipy</span>
     
    26672810Recipes (Press, Flannery, <span class=SpellE><span class=GramE>Teulosky</span></span>
    26682811&amp; <span class=SpellE>Vetterling</span>) for the <span class=SpellE>Levenberg</span>-Marquardt
    2669 algorithm.<span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
     2812algorithm and is the default.<span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    26702813
    26712814<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
     
    26862829style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    26872830style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2688 style='mso-fareast-font-family:"Times New Roman"'>Select &#8216;Min delta-M/M&#8217;
    2689 for convergence; the refinement will stop when the change in the minimization
    2690 function is less than this value. Set Min delta-M/M = 1.0 to force just a
    2691 single cycle to be performed. A value less than 10<sup>-4</sup> (the default)
    2692 generally gives no better result. The allowed range is 10<sup>-9</sup> to 1.0.<o:p></o:p></span></p>
     2831style='mso-fareast-font-family:"Times New Roman"'>Select &#8216;Min
     2832delta-M/M&#8217; for convergence; the refinement will stop when the change in
     2833the minimization function is less than this value. Set Min delta-M/M = 1.0 to
     2834force just a single cycle to be performed. A value less than 10<sup>-4</sup>
     2835(the default) generally gives no better result. The allowed range is 10<sup>-9</sup>
     2836to 1.0.<o:p></o:p></span></p>
    26932837
    26942838<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span
     
    27252869
    27262870<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    2727 window is blank; the GSASII Plots window &#8216;<a href="#Covariance">Covariance&#8217;</a>
    2728 shows a graphical representation of the variance-covariance matrix <o:p></o:p></span></p>
     2871window contains final residual information; the GSASII Plots window &#8216;<a
     2872href="#Covariance">Covariance&#8217;</a> shows a graphical representation of
     2873the variance-covariance matrix <o:p></o:p></span></p>
    27292874
    27302875<h4><a name=Constraints><span style='mso-fareast-font-family:"Times New Roman"'>Constraints<o:p></o:p></span></a></h4>
     
    27342879<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    27352880window shows the constraints to be used in a refinement. It is organized into
    2736 three tabbed pages. &#8216;Phase constraints&#8217; contain those involving
    2737 parameters that describe aspects of the crystalline phases to be used in the
    2738 refinement (e.g. atom coordinates, thermal motion and site fraction
    2739 parameters). &#8216;Histogram/Phase constraints&#8217; are those which describe
    2740 aspects of the pattern that depend on both the phase and the data set used in
    2741 the refinement (e.g. </span><span style='font-family:Symbol;mso-fareast-font-family:
     2881three tabbed pages. &#8216;Phase constraints&#8217; contain those involving parameters
     2882that describe aspects of the crystalline phases to be used in the refinement
     2883(e.g. atom coordinates, thermal motion and site fraction parameters).
     2884&#8216;Histogram/Phase constraints&#8217; are those which describe aspects of
     2885the pattern that depend on both the phase and the data set used in the
     2886refinement (e.g. </span><span style='font-family:Symbol;mso-fareast-font-family:
    27422887"Times New Roman"'>m</span><span style='mso-fareast-font-family:"Times New Roman"'>strain
    27432888and crystallite size parameters). &#8216;Histogram constraints&#8217; are those
     
    27522897style='mso-fareast-font-family:"Times New Roman"'>Select the tab for the
    27532898parameter types you wish to constrain. Each will have the same possibilities in
    2754 the &#8216;Edit menu.<o:p></o:p></span></p>
     2899the &#8216;<b style='mso-bidi-font-weight:normal'>Edit&#8217;</b> menu.<o:p></o:p></span></p>
    27552900
    27562901<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l21 level1 lfo3'><![if !supportLists]><span
     
    28122957M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>+&#8230;=C; the
    28132958multipliers M1, <span class=GramE>M2, &#8230;</span> and C can be changed via
    2814 the &#8216;Edit&#8217; button. The keyword &#8216;CONSTR&#8217; marks it as a
    2815 constraint. A Delete button can be used to remove it.<o:p></o:p></span></p>
     2959the &#8216;Edit&#8217; button. The keyword &#8216;CONSTR&#8217; marks it as a constraint.
     2960A Delete button can be used to remove it.<o:p></o:p></span></p>
    28162961
    28172962<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
     
    28312976
    28322977<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    2833 window is empty<o:p></o:p></span></p>
     2978window shows the restraints to be used in a refinement. It is organized into
     2979several tabbed pages, one page for each type of restraint. Restraints are developed
     2980for an individual phase and act as additional observations to be
     2981&#8220;fitted&#8221; during the refinement.<o:p></o:p></span></p>
    28342982
    28352983<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
    28362984
    2837 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Nothing
    2838 just yet<o:p></o:p></span></p>
     2985<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
     2986style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
     2987style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2988style='mso-fareast-font-family:"Times New Roman"'>Select the tab for the
     2989restraint type you wish to use. Each will have the same possibilities in the
     2990&#8216;<b style='mso-bidi-font-weight:normal'>Edit&#8217;</b> menu.<o:p></o:p></span></p>
     2991
     2992<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
     2993style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
     2994style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2995style='mso-fareast-font-family:"Times New Roman"'>You can change the <b
     2996style='mso-bidi-font-weight:normal'>Restraint weight factor</b> &#8211; this is
     2997used to scale the weights for the entire set of restraints of this type.
     2998Default value for the weight factor is 1.0.<o:p></o:p></span></p>
     2999
     3000<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
     3001style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
     3002style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3003style='mso-fareast-font-family:"Times New Roman"'>You can choose to use or not
     3004use the restraints in subsequent refinements. Default is to use the restraints.<o:p></o:p></span></p>
     3005
     3006<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
     3007style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
     3008style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3009style='mso-fareast-font-family:"Times New Roman"'>You can change the search
     3010range used to find the bonds/angles that meet your criteria for restraint.<o:p></o:p></span></p>
     3011
     3012<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
     3013style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
     3014style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3015style='mso-fareast-font-family:"Times New Roman"'>You can examine the table of
     3016restraints and change individual values; grayed out regions cannot be changed.
     3017The &#8216;<span class=SpellE>calc</span>&#8217; values are determined from the
     3018atom positions in your structure, &#8216;<span class=SpellE>obs</span>&#8217;
     3019values are the target values for the restraint and &#8216;<span class=SpellE>esd</span>&#8217;
     3020is the uncertainty used to weight the restraint in the refinement (multiplied
     3021by the weight factor).<o:p></o:p></span></p>
     3022
     3023<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
     3024style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
     3025style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3026style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
     3027style='mso-bidi-font-weight:normal'>Edit</b>&#8217; &#8211; some entries may be
     3028grayed out if not appropriate for your phase or for the selected restraint.<o:p></o:p></span></p>
     3029
     3030<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3031auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
     3032style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
     3033style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3034style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Select
     3035phase</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     3036&#8211; active if there is more than one phase in your project. A dialog box
     3037will appear with a list of the phases, select the one you want for restraint
     3038development.<o:p></o:p></span></p>
     3039
     3040<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3041auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
     3042style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
     3043style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3044style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
     3045restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     3046&#8211; this takes you through a sequence of dialog boxes which ask for the
     3047identities of the atoms involved in the restraint and the value to be assigned
     3048to the restraint. The <span class=SpellE>esd</span> is given a default value
     3049which can be changed after the restraints are created.<o:p></o:p></span></p>
     3050
     3051<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3052auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
     3053style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
     3054style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3055style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
     3056residue restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     3057&#8211; if the phase is a &#8216;macromolecule&#8217; then develop the
     3058restraints from a selected &#8216;macro&#8217; file based on those used in GSAS
     3059for this purpose. A file dialog box is shown directed to /<span class=SpellE>GSASIImacros</span>;
     3060be sure to select the correct file.<o:p></o:p></span></p>
     3061
     3062<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3063auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
     3064style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
     3065style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3066style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Plot
     3067residue restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     3068&#8211; if the phase is a &#8216;macromolecule&#8217; and the restraint type is
     3069either &#8216;<b style='mso-bidi-font-weight:normal'>Torsion restraints</b>&#8217;
     3070or &#8216;<span class=SpellE><b style='mso-bidi-font-weight:normal'>Ramachandran</b></span><b
     3071style='mso-bidi-font-weight:normal'> restraints</b>&#8217;, then a plot will be
     3072made of the restraint distribution; torsions as 1-D plots of angle vs. <span
     3073class=SpellE>pseudopotential</span> energy and <span class=SpellE>Ramachandran</span>
     3074ones as 2-D plot of psi <span class=SpellE>vs</span> phi. In each case a dialog
     3075box will appear asking for the residue types or specific torsion angles to
     3076plot. Each plot will show the observed distribution (blue) obtained from a wide
     3077variety of high resolution protein structures and those found (red dots) for
     3078your structure. The restraints are based on a <span class=SpellE>pseudopotential</span>
     3079(red curve or contours &#8211; favorable values at the peaks) which has been
     3080developed from the observed distributions for each residue type.<o:p></o:p></span></p>
     3081
     3082<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3083auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
     3084style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
     3085style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3086style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change
     3087value</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     3088&#8211; this changes the &#8216;<span class=SpellE>obsd</span>&#8217; value for
     3089selected restraints; a dialog box will appear asking for the new value. <o:p></o:p></span></p>
     3090
     3091<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3092auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
     3093style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
     3094style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3095style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change
     3096<span class=SpellE>esd</span></span></b><span style='mso-fareast-font-family:
     3097"Times New Roman"'> &#8211; this changes the &#8216;<span class=SpellE>esd</span>&#8217;
     3098value for selected restraints; a dialog box will appear asking for the new
     3099value.<o:p></o:p></span></p>
     3100
     3101<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
     3102text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
     3103style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
     3104style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3105style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Delete
     3106restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     3107&#8211; this deletes selected restraints from the list. A single click in the
     3108blank box in the upper left corner of the table will select/deselect all
     3109restraints.<o:p></o:p></span></p>
    28393110
    28403111<h4><a name=Sequential></a><u><span style='mso-fareast-font-family:"Times New Roman"'>Sequential</span></u><span
     
    28433114<p class=MsoNormal>In this window is tabulated the results of your sequential
    28443115refinement. The columns are the parameter names; the naming convention is
    2845 &#8216;p<span class=GramE>:h:name:n&#8217;</span> where p is the phase number,
    2846 h is the histogram number, name is the parameter name, and num (if needed) is
    2847 the item number (e.g. atom number). The rows are the data sets used in the
    2848 sequential refinement.</p>
     3116&#8216;p:h:name:n&#8217; where &#8216;p&#8217; is the phase number,&#8217;
     3117h&#8217; is the histogram number, &#8216;name&#8217; is the parameter name, and
     3118&#8216;n&#8217; (if needed) is the item number (e.g. atom number). The rows are
     3119the data sets used in the sequential refinement.</p>
    28493120
    28503121<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
    28513122
    2852 <h5><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></h5>
     3123<h5 style='margin-left:.75in;text-indent:-.25in;mso-list:l24 level1 lfo25'><![if !supportLists]><span
     3124style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3125normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>1.<span
     3126style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3127style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Select a row</span><span
     3128style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3129normal;mso-bidi-font-weight:bold'> &#8211; this will display the
     3130variance-covariance matrix for the refinement with that data set.<o:p></o:p></span></h5>
     3131
     3132<h5 style='margin-left:.75in;text-indent:-.25in;mso-list:l24 level1 lfo25'><![if !supportLists]><span
     3133style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3134normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>2.<span
     3135style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3136style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Select a
     3137column</span><span style='mso-fareast-font-family:"Times New Roman";color:windowtext;
     3138font-weight:normal;mso-bidi-font-weight:bold'> &#8211; this will display a plot
     3139of that parameter across the sequence of data sets. Error bars for each value
     3140are also shown.<o:p></o:p></span></h5>
     3141
     3142<h5 style='margin-left:.75in;text-indent:-.25in;mso-list:l24 level1 lfo25'><![if !supportLists]><span
     3143style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3144normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>3.<span
     3145style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3146style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3147normal;mso-bidi-font-weight:bold'>Menu &#8216;</span><span style='mso-fareast-font-family:
     3148"Times New Roman";color:windowtext'>File&#8217; &#8211; </span><span
     3149style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3150normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5>
     3151
     3152<h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l24 level2 lfo25'><![if !supportLists]><span
     3153style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3154normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>a.<span
     3155style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3156style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Save</span><span
     3157style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3158normal;mso-bidi-font-weight:bold'> &#8211; this will create a text file of
     3159selected columns with values and corresponding <span class=SpellE>esds</span>.
     3160A file dialog box will appear; give a suitable file name; you may change
     3161directory if desired.<o:p></o:p></span></h5>
    28533162
    28543163<h3>Histograms</h3>
    28553164
    28563165<p class=MsoNormal>These are shown in the data tree with a prefix of
    2857 &#8216;PWDR&#8217;, &#8217;HKLF&#8217;, &#8216;IMG&#8217;, &#8216;PDF&#8217; or
    2858 &#8216;XXXX&#8217; (future &#8211; restraints??) and usually a file name. These
    2859 constitute the data sets (&#8216;Histograms&#8217;) to be used by GSAS-II for
    2860 analysis. Selection of these items does not produce any information in the data
    2861 window but does display the data in the Plots Window. They are described below.</p>
     3166&#8216;PWDR&#8217;, &#8217;HKLF&#8217;, &#8216;IMG&#8217;, or &#8216;PDF&#8217;
     3167and usually a file name. These constitute the data sets
     3168(&#8216;Histograms&#8217;) to be used by GSAS-II for analysis. Selection of
     3169these items does not produce any information in the data window but does
     3170display the data in the Plots Window. They are described below.</p>
    28623171
    28633172<h3><a name="PWD_Analysis"></a>Powder Histograms - PWDR</h3>
     
    28653174<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>When
    28663175a powder diffraction data set (prefix &#8216;PWDR&#8217;) is selected from the </span><a
    2867 href="#Data_tree"><span style='mso-fareast-font-family:"Times New Roman"'>data tree</span></a><span
    2868 style='mso-fareast-font-family:"Times New Roman"'>, a variety of subcategories
    2869 in the tree are shown. The items that are shown depend on the data set type.
    2870 Selecting a subcategory raises the window listed below. <o:p></o:p></span></p>
     3176href="#Data_tree"><span style='mso-fareast-font-family:"Times New Roman"'>data
     3177tree</span></a><span style='mso-fareast-font-family:"Times New Roman"'>, a
     3178variety of subcategories in the tree are shown. The items that are shown depend
     3179on the data set type. Selecting a subcategory raises the window listed below. <o:p></o:p></span></p>
    28713180
    28723181<h5><a name=Comments></a><a name=""></a><span style='mso-bookmark:Comments'><span
    28733182style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></span></h5>
    28743183
    2875 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l24 level1 lfo4'><span
     3184<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l25 level1 lfo5'><span
    28763185style='mso-bookmark:Comments'><![if !supportLists]><span style='mso-fareast-font-family:
    28773186"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     
    28803189
    28813190<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    2882 text-indent:-.25in;mso-list:l22 level1 lfo5'><span style='mso-bookmark:Comments'><![if !supportLists]><span
     3191text-indent:-.25in;mso-list:l22 level1 lfo6'><span style='mso-bookmark:Comments'><![if !supportLists]><span
    28833192style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    28843193style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    29013210whatever comment lines (preceded by &#8220;#&#8221;) found when the powder data
    29023211file was read by GSAS-II. If you are lucky, there will be useful information
    2903 here (e.g. sample name, date collected, wavelength used, etc.). If not, this window
    2904 will be blank. The text is read-only in that anything you try to enter here is
    2905 not saved.</span></p>
     3212here (e.g. sample name, date collected, wavelength used, etc.). If not, this
     3213window will be blank. The text is read-only.</span></p>
    29063214
    29073215<span style='mso-bookmark:Comments'></span>
     
    29183226<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
    29193227
    2920 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l4 level1 lfo6'><![if !supportLists]><span
     3228<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l4 level1 lfo7'><![if !supportLists]><span
    29213229style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    29223230style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    29233231style='mso-fareast-font-family:"Times New Roman"'>You can change <span
    29243232class=SpellE>Tmin</span> and <span class=SpellE>Tmax</span> in the
    2925 &#8216;changed&#8217; row as needed. Use the mouse to select the value to be changed
    2926 (the background on the box will be blue or have a black border or a vertical
    2927 bar will appear in the value), then enter the new value and press Enter or
    2928 click the mouse elsewhere in the Background window. This will set the new
    2929 value.<o:p></o:p></span></p>
    2930 
    2931 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo6'><![if !supportLists]><span
     3233&#8216;changed&#8217; row as needed. Use the mouse to select the value to be
     3234changed (the background on the box will be blue or have a black border or a
     3235vertical bar will appear in the value), then enter the new value and press
     3236Enter or click the mouse elsewhere in the Background window. This will set the
     3237new value.<o:p></o:p></span></p>
     3238
     3239<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo7'><![if !supportLists]><span
    29323240style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    29333241style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    29393247&#8216;changed&#8217; row will be updated immediately.<o:p></o:p></span></p>
    29403248
    2941 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo6'><![if !supportLists]><span
     3249<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo7'><![if !supportLists]><span
    29423250style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    29433251style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    29463254
    29473255<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    2948 text-indent:-.25in;mso-list:l4 level2 lfo6;tab-stops:list 1.0in'><![if !supportLists]><span
     3256text-indent:-.25in;mso-list:l4 level2 lfo7;tab-stops:list 1.0in'><![if !supportLists]><span
    29493257style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    29503258style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    29703278&#8216;cosine&#8217;, &#8216;<span class=SpellE><span class=GramE>lin</span></span>
    29713279interpolate&#8217;, &#8216;inv interpolate&#8217; &amp; &#8216;log
    2972 interpolate&#8217;). The latter three select fixed points with spacing that is <span
    2973 class=GramE>either equal</span>, inversely equal or equal on a log scale of the
    2974 x-coordinate. The set of magnitudes at each point then comprise the background
    2975 variables. All are refined when refine is selected.<o:p></o:p></span></p>
     3280interpolate&#8217;). The latter three select fixed points with spacing that is equal,
     3281inversely equal or equal on a log scale of the x-coordinate. The set of
     3282magnitudes at each point then comprise the background variables. All are
     3283refined when refine is selected.<o:p></o:p></span></p>
    29763284
    29773285<p class=MsoNormal style='tab-stops:0in'><span style='mso-fareast-font-family:
     
    30343342<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
    30353343
    3036 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l23 level1 lfo7'><![if !supportLists]><span
     3344<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l23 level1 lfo8'><![if !supportLists]><span
    30373345style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    30383346style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    30413349
    30423350<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3043 auto;text-indent:-.25in;mso-list:l3 level1 lfo8'><![if !supportLists]><span
     3351auto;text-indent:-.25in;mso-list:l3 level1 lfo9'><![if !supportLists]><span
    30443352style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    30453353style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    30463354style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span
    3047 style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the
    3048 background parameters shown to other selected powder patterns. If used, a
    3049 dialog box (Copy Parameters) will appear showing the list of available powder
    3050 patterns, you can copy the background parameters to any or all of them; select
    3051 &#8216;All&#8217; to copy them to all patterns. Then select &#8216;OK&#8217; to
    3052 do the copy; &#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
    3053 
    3054 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3055 auto;text-indent:-.25in;mso-list:l3 level1 lfo8'><![if !supportLists]><span
     3355style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the background
     3356parameters shown to other selected powder patterns. If used, a dialog box (Copy
     3357Parameters) will appear showing the list of available powder patterns, you can
     3358copy the background parameters to any or all of them; select &#8216;All&#8217;
     3359to copy them to all patterns. Then select &#8216;OK&#8217; to do the copy;
     3360&#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
     3361
     3362<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3363auto;text-indent:-.25in;mso-list:l3 level1 lfo9'><![if !supportLists]><span
    30563364style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    30573365style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    30623370appear showing the list of available powder patterns, you can copy the
    30633371refinement flags to any or all of them; select &#8216;All&#8217; to copy them
    3064 to all patterns. Then select &#8216;OK&#8217; to do the copy; &#8216;Cancel&#8217;
    3065 to cancel the operation.<o:p></o:p></span></p>
    3066 
    3067 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo7'><![if !supportLists]><span
     3372to all patterns. Then select &#8216;OK&#8217; to do the copy;
     3373&#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
     3374
     3375<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo8'><![if !supportLists]><span
    30683376style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    30693377style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    30713379Background function from the pull down tab.<o:p></o:p></span></p>
    30723380
    3073 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo7'><![if !supportLists]><span
     3381<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo8'><![if !supportLists]><span
    30743382style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    30753383style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    30773385refine the background coefficients.<o:p></o:p></span></p>
    30783386
    3079 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo7'><![if !supportLists]><span
     3387<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo8'><![if !supportLists]><span
    30803388style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    30813389style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    30833391background coefficients to be used (1-36).<o:p></o:p></span></p>
    30843392
    3085 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo7'><![if !supportLists]><span
     3393<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo8'><![if !supportLists]><span
    30863394style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    30873395style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    30903398mouse elsewhere in the Background window. This will set the new value.<o:p></o:p></span></p>
    30913399
    3092 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo7'><![if !supportLists]><span
     3400<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo8'><![if !supportLists]><span
    30933401style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    30943402style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    30993407with the &#8216;A&#8217; coefficients.<o:p></o:p></span></p>
    31003408
    3101 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l23 level1 lfo7'><![if !supportLists]><span
     3409<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l23 level1 lfo8'><![if !supportLists]><span
    31023410style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
    31033411style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    31123420
    31133421<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    3114 window shows the instrument parameters for the selected powder data set. <o:p></o:p></span></p>
    3115 
    3116 <h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
    3117 
    3118 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l11 level1 lfo9'><![if !supportLists]><span
    3119 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3120 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3121 style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
    3122 style='mso-bidi-font-weight:normal'>Operations</b>&#8217; &#8211;<o:p></o:p></span></p>
    3123 
    3124 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3125 auto;text-indent:-.25in;mso-list:l19 level2 lfo10;tab-stops:list 1.0in'><![if !supportLists]><span
    3126 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3127 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3128 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Load
    3129 profile&#8230; </span></b><span style='mso-fareast-font-family:"Times New Roman"'>-
    3130 loads a GSAS-II instrument parameter file (<span class=SpellE>name.instprm</span>),
    3131 replacing the existing instrument parameter values. All refinement flags are
    3132 unset.<b style='mso-bidi-font-weight:normal'><o:p></o:p></b></span></p>
    3133 
    3134 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3135 auto;text-indent:-.25in;mso-list:l19 level2 lfo10;tab-stops:list 1.0in'><![if !supportLists]><span
    3136 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3137 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3138 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Save
    3139 profile&#8230; - </span></b><span style='mso-fareast-font-family:"Times New Roman"'>saves
    3140 the current instrument parameter values in a simple text file (<span
    3141 class=SpellE>name.instprm</span>); you will be prompted for the file name
    3142 &#8211; do not change the extension. This file may be edited but heed the
    3143 warning to not change the parameter names, the order of the parameter records
    3144 or add new parameter records as this will invalidate the file. You may only change
    3145 the numeric values if necessary. You can change or add comment records (begins
    3146 with &#8216;#&#8217;).<b style='mso-bidi-font-weight:normal'><o:p></o:p></b></span></p>
    3147 
    3148 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3149 auto;text-indent:-.25in;mso-list:l19 level2 lfo10;tab-stops:list 1.0in'><![if !supportLists]><span
    3150 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3151 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3152 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Reset
    3153 profile </span></b><span style='mso-fareast-font-family:"Times New Roman"'>&#8211;
    3154 resets the values for the instrument parameters to the default values shown in
    3155 parentheses for each entry.<b style='mso-bidi-font-weight:normal'><o:p></o:p></b></span></p>
    3156 
    3157 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3158 auto;text-indent:-.25in;mso-list:l19 level2 lfo10;tab-stops:list 1.0in'><![if !supportLists]><span
    3159 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    3160 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3161 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span
    3162 style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the
    3163 instrument parameters shown to other selected powder patterns. If used, a
    3164 dialog box (Copy parameters) will appear showing the list of available powder
     3422window shows the instrument parameters for the selected powder data set. The
     3423plot window shows the corresponding resolution curves. Solid lines are for the
     3424default values (in parentheses), dashed lines from the refined values and &#8216;+&#8217;
     3425for individual entries in the &#8216;<span class=SpellE><span style='color:
     3426#0070C0'><a href="#Peak_List">Peak_List</a></span></span></span></p>
     3427
     3428<span style='font-size:12.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
     3429"Times New Roman";color:#0070C0;mso-ansi-language:EN-US;mso-fareast-language:
     3430EN-US;mso-bidi-language:AR-SA'>&#8217;</span><span style='font-size:12.0pt;
     3431font-family:"Times New Roman","serif";mso-fareast-font-family:"Times New Roman";
     3432mso-ansi-language:EN-US;mso-fareast-language:EN-US;mso-bidi-language:AR-SA'>.<o:p></o:p></span>
     3433
     3434<h5><span style='mso-fareast-font-family:"Times New Roman"'><a href="#Peak_List"><span
     3435style='color:#4F4FFF;text-decoration:none;text-underline:none'>What can I do
     3436here?</span><span style='color:#00B0F0;text-decoration:none;text-underline:
     3437none'><o:p></o:p></span></a></span></h5>
     3438
     3439<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l10 level1 lfo10'><span
     3440style='mso-fareast-font-family:"Times New Roman"'><a href="#Peak_List"><![if !supportLists]><span
     3441style='color:windowtext;text-decoration:none;text-underline:none'><span
     3442style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3443</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     3444none;text-underline:none'>Menu &#8216;<b style='mso-bidi-font-weight:normal'>Operations</b>&#8217;
     3445&#8211;<o:p></o:p></span></a></span></p>
     3446
     3447<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3448auto;text-indent:-.25in;mso-list:l19 level2 lfo11;tab-stops:list 1.0in'><b
     3449style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     3450href="#Peak_List"><![if !supportLists]><span style='color:windowtext;
     3451font-weight:normal;text-decoration:none;text-underline:none'><span
     3452style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3453</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     3454none;text-underline:none'>Load profile&#8230; </span><span style='color:windowtext;
     3455font-weight:normal;text-decoration:none;text-underline:none'>- loads a GSAS-II
     3456instrument parameter file (<span class=SpellE>name.instprm</span>), replacing
     3457the existing instrument parameter values. All refinement flags are unset.</span><span
     3458style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></a></span></b></p>
     3459
     3460<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3461auto;text-indent:-.25in;mso-list:l19 level2 lfo11;tab-stops:list 1.0in'><b
     3462style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     3463href="#Peak_List"><![if !supportLists]><span style='color:windowtext;
     3464font-weight:normal;text-decoration:none;text-underline:none'><span
     3465style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3466</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     3467none;text-underline:none'>Save profile&#8230; - </span><span style='color:windowtext;
     3468font-weight:normal;text-decoration:none;text-underline:none'>saves the current
     3469instrument parameter values in a simple text file (<span class=SpellE>name.instprm</span>);
     3470you will be prompted for the file name &#8211; do not change the extension.
     3471This file may be edited but heed the warning to not change the parameter names,
     3472the order of the parameter records or add new parameter records as this will
     3473invalidate the file. You may only change the numeric values if necessary. You
     3474can change or add comment records (begins with &#8216;#&#8217;).</span><span
     3475style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></a></span></b></p>
     3476
     3477<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3478auto;text-indent:-.25in;mso-list:l19 level2 lfo11;tab-stops:list 1.0in'><b
     3479style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     3480href="#Peak_List"><![if !supportLists]><span style='color:windowtext;
     3481font-weight:normal;text-decoration:none;text-underline:none'><span
     3482style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3483</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     3484none;text-underline:none'>Reset profile </span><span style='color:windowtext;
     3485font-weight:normal;text-decoration:none;text-underline:none'>&#8211; resets the
     3486values for the instrument parameters to the default values shown in parentheses
     3487for each entry.</span><span style='color:windowtext;text-decoration:none;
     3488text-underline:none'><o:p></o:p></span></a></span></b></p>
     3489
     3490<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3491auto;text-indent:-.25in;mso-list:l19 level2 lfo11;tab-stops:list 1.0in'><b
     3492style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     3493href="#Peak_List"><![if !supportLists]><span style='color:windowtext;
     3494font-weight:normal;text-decoration:none;text-underline:none'><span
     3495style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3496</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     3497none;text-underline:none'>Copy</span><span style='color:windowtext;font-weight:
     3498normal;text-decoration:none;text-underline:none'> &#8211; this copies the
     3499instrument parameters shown to other selected powder patterns. If used, a dialog
     3500box (Copy parameters) will appear showing the list of available powder
    31653501patterns, you can copy the instrument parameters to any or all of them; select
    31663502&#8216;All&#8217; to copy them to all patterns. Then select &#8216;OK&#8217; to
     
    31683504work for instrument parameters that are commensurate with the one that is
    31693505shown, e.g. single radiation patterns will not be updated from K</span><sub><span
    3170 style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
    3171 style='mso-fareast-font-family:"Times New Roman"'>1</span></sub><span
    3172 style='mso-fareast-font-family:"Times New Roman"'>/K</span><sub><span
    3173 style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
    3174 style='mso-fareast-font-family:"Times New Roman"'>2</span></sub><span
    3175 style='mso-fareast-font-family:"Times New Roman"'> ones.<o:p></o:p></span></p>
    3176 
    3177 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3178 auto;text-indent:-.25in;mso-list:l19 level2 lfo10;tab-stops:list 1.0in'><![if !supportLists]><span
    3179 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    3180 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3181 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy
    3182 flags </span></b><span style='mso-fareast-font-family:"Times New Roman"'>-
    3183 &#8211; this copies the instrument parameter refinement flags shown to other
    3184 selected powder patterns. If used, a dialog box (Copy refinement flags) will
    3185 appear showing the list of available powder patterns, you can copy the
    3186 instrument parameter refinement flags to any or all of them; select
    3187 &#8216;All&#8217; to copy them to all patterns. Then select &#8216;OK&#8217; to
    3188 do the copy; &#8216;Cancel&#8217; to cancel the operation. The copy will only
    3189 work for instrument parameters that are commensurate with the one that is
    3190 shown, e.g. single radiation patterns will not be updated from K</span><sub><span
    3191 style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
    3192 style='mso-fareast-font-family:"Times New Roman"'>1</span></sub><span
    3193 style='mso-fareast-font-family:"Times New Roman"'>/K</span><sub><span
    3194 style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
    3195 style='mso-fareast-font-family:"Times New Roman"'>2</span></sub><span
    3196 style='mso-fareast-font-family:"Times New Roman"'> ones.<o:p></o:p></span></p>
    3197 
    3198 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3199 auto;text-indent:-.25in;mso-list:l19 level2 lfo10;tab-stops:list 1.0in'><![if !supportLists]><span
    3200 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    3201 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3202 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change
    3203 radiation</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    3204 &#8211; this changes the radiation between single wavelength (e.g. for
    3205 synchrotron source) and K</span><sub><span style='font-family:Symbol;
    3206 mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
    3207 style='mso-fareast-font-family:"Times New Roman"'>1</span></sub><span
    3208 style='mso-fareast-font-family:"Times New Roman"'>/K</span><sub><span
    3209 style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
    3210 style='mso-fareast-font-family:"Times New Roman"'>2</span></sub><span
    3211 style='mso-fareast-font-family:"Times New Roman"'> wavelength pairs (e.g. a
    3212 laboratory tube source).<o:p></o:p></span></p>
    3213 
    3214 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo9'><![if !supportLists]><span
    3215 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    3216 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3217 style='mso-fareast-font-family:"Times New Roman"'>You can change any of the
    3218 profile coefficients<o:p></o:p></span></p>
    3219 
    3220 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l11 level1 lfo9'><![if !supportLists]><span
    3221 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    3222 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3223 style='mso-fareast-font-family:"Times New Roman"'>You can choose to refine any
    3224 profile coefficients. <b style='mso-bidi-font-weight:normal'>NB</b>: In certain
    3225 circumstances some choices are ignored e.g. Zero is not refined during peak
    3226 fitting. Also some choices may lead to unstable refinement, e.g. <span
    3227 class=GramE>Lam</span> refinement and lattice parameter refinement. Examine the
    3228 &#8216;</span><a href="#Covariance"><span style='mso-fareast-font-family:"Times New Roman"'>Covariance&#8217;</span></a><span
    3229 style='mso-fareast-font-family:"Times New Roman"'> display for highly
    3230 correlated parameters.<o:p></o:p></span></p>
     3506style='font-family:Symbol;color:windowtext;font-weight:normal;text-decoration:
     3507none;text-underline:none'>a</span></sub><sub><span style='color:windowtext;
     3508font-weight:normal;text-decoration:none;text-underline:none'>1</span></sub><span
     3509style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     3510none'>/K</span><sub><span style='font-family:Symbol;color:windowtext;
     3511font-weight:normal;text-decoration:none;text-underline:none'>a</span></sub><sub><span
     3512style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     3513none'>2</span></sub><span style='color:windowtext;font-weight:normal;
     3514text-decoration:none;text-underline:none'> ones.<o:p></o:p></span></a></span></b></p>
     3515
     3516<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3517auto;text-indent:-.25in;mso-list:l19 level2 lfo11;tab-stops:list 1.0in'><b
     3518style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     3519href="#Peak_List"><![if !supportLists]><span style='color:windowtext;
     3520font-weight:normal;text-decoration:none;text-underline:none'><span
     3521style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3522</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     3523none;text-underline:none'>Copy flags </span><span style='color:windowtext;
     3524font-weight:normal;text-decoration:none;text-underline:none'>- &#8211; this
     3525copies the instrument parameter refinement flags shown to other selected powder
     3526patterns. If used, a dialog box (Copy refinement flags) will appear showing the
     3527list of available powder patterns, you can copy the instrument parameter
     3528refinement flags to any or all of them; select &#8216;All&#8217; to copy them
     3529to all patterns. Then select &#8216;OK&#8217; to do the copy;
     3530&#8216;Cancel&#8217; to cancel the operation. The copy will only work for
     3531instrument parameters that are commensurate with the one that is shown, e.g.
     3532single radiation patterns will not be updated from K</span><sub><span
     3533style='font-family:Symbol;color:windowtext;font-weight:normal;text-decoration:
     3534none;text-underline:none'>a</span></sub><sub><span style='color:windowtext;
     3535font-weight:normal;text-decoration:none;text-underline:none'>1</span></sub><span
     3536style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     3537none'>/K</span><sub><span style='font-family:Symbol;color:windowtext;
     3538font-weight:normal;text-decoration:none;text-underline:none'>a</span></sub><sub><span
     3539style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     3540none'>2</span></sub><span style='color:windowtext;font-weight:normal;
     3541text-decoration:none;text-underline:none'> ones.<o:p></o:p></span></a></span></b></p>
     3542
     3543<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l10 level1 lfo10'><span
     3544style='mso-fareast-font-family:"Times New Roman"'><a href="#Peak_List"><![if !supportLists]><span
     3545style='color:windowtext;text-decoration:none;text-underline:none'><span
     3546style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3547</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     3548none;text-underline:none'>You can change any of the profile coefficients<o:p></o:p></span></a></span></p>
     3549
     3550<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l10 level1 lfo10'><span
     3551style='mso-fareast-font-family:"Times New Roman"'><a href="#Peak_List"><![if !supportLists]><span
     3552style='color:windowtext;text-decoration:none;text-underline:none'><span
     3553style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3554</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     3555none;text-underline:none'>You can choose to refine any profile coefficients. <b
     3556style='mso-bidi-font-weight:normal'>NB</b>: In certain circumstances some
     3557choices are ignored e.g. Zero is not refined during peak fitting. Also some
     3558choices may lead to unstable refinement, e.g. <span class=GramE>Lam</span>
     3559refinement and lattice parameter refinement. Examine the &#8216;</span><span
     3560style='mso-fareast-font-family:"Times New Roman";mso-fareast-theme-font:minor-fareast;
     3561color:windowtext;text-decoration:none;text-underline:none'><span
     3562style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><u><span
     3563style='mso-fareast-font-family:"Times New Roman";color:blue'>Covariance&#8217;</span></u></span></span><span
     3564style='color:windowtext;text-decoration:none;text-underline:none'> display for
     3565highly correlated parameters.<o:p></o:p></span></a></span></p>
    32313566
    32323567<h4><a name="Sample_Parameters"></a><u><span style='mso-fareast-font-family:
    3233 "Times New Roman"'>Sample Parameters<o:p></o:p></span></u></h4>
    3234 
    3235 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    3236 window show the various sample dependent parameters for this powder pattern.
    3237 The presence of a refine button indicates which can be refined while others are
    3238 fixed. All values can be changed in this window.<o:p></o:p></span></p>
    3239 
    3240 <h5><a name="Peak_List"></a><a name="Powder_Peaks"><span style='mso-bookmark:
    3241 Peak_List'><span style='mso-fareast-font-family:"Times New Roman"'>What can I
    3242 do here?</span></span></a><span style='mso-bookmark:Powder_Peaks'><span
    3243 style='mso-bookmark:Peak_List'><span style='mso-fareast-font-family:"Times New Roman";
    3244 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'><o:p></o:p></span></span></span></h5>
    3245 
    3246 <h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo11'><span
    3247 style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><![if !supportLists]><span
     3568"Times New Roman"'><a href="#Covariance"><span style='color:#4F81BD;mso-themecolor:
     3569accent1'>Sample Parameters<o:p></o:p></span></a></span></u></h4>
     3570
     3571<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><a
     3572href="#Covariance"><span style='color:windowtext;text-decoration:none;
     3573text-underline:none'>This window show the various sample dependent parameters
     3574for this powder pattern. The presence of a refine button indicates which can be
     3575refined while others are fixed. All values can be changed in this window. NB:
     3576for powder data <span class=GramE>be</span> sure the correct instrument type is
     3577selected (<b style='mso-bidi-font-weight:normal'>Debye-Scherrer</b> or <b
     3578style='mso-bidi-font-weight:normal'>Bragg-Brentano</b>).<o:p></o:p></span></a></span></p>
     3579
     3580<h5><a name="Powder_Peaks"></a><a href="#Covariance"><span style='mso-bookmark:
     3581Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     3582color:#4F4FFF;text-decoration:none;text-underline:none'>What can I do here?</span></span><span
     3583style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     3584color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
     3585none;text-underline:none'><o:p></o:p></span></span></a></h5>
     3586
     3587<h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo12'><span
     3588style='mso-bookmark:Powder_Peaks'></span><a href="#Covariance"><span
     3589style='mso-bookmark:Powder_Peaks'><![if !supportLists]><span style='mso-fareast-font-family:
     3590"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
     3591bold;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>1.<span
     3592style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    32483593style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3249 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>1.<span
    3250 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3594normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'>Menu
     3595&#8216;</span></span><span style='mso-bookmark:Powder_Peaks'><span
     3596style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     3597none;text-underline:none'>File&#8217;</span></span><span style='mso-bookmark:
     3598Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     3599color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
     3600none;text-underline:none'> &#8211; <o:p></o:p></span></span></a></h5>
     3601
     3602<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo12;
     3603tab-stops:list 1.0in'><span style='mso-bookmark:Powder_Peaks'></span><a
     3604href="#Covariance"><span style='mso-bookmark:Powder_Peaks'><![if !supportLists]><span
    32513605style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3252 normal;mso-bidi-font-weight:bold'>Menu &#8216;</span></span></span><span
    3253 style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><span
    3254 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>File&#8217;</span></span></span><span
    3255 style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><span
     3606normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
     3607style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3608</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
     3609color:windowtext;text-decoration:none;text-underline:none'>Load</span></span><span
     3610style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     3611color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
     3612none;text-underline:none'> &#8211; this loads sample parameters from a
     3613previously saved .<span class=SpellE>samprm</span> file.<o:p></o:p></span></span></a></h5>
     3614
     3615<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo12;
     3616tab-stops:list 1.0in'><span style='mso-bookmark:Powder_Peaks'></span><a
     3617href="#Covariance"><span style='mso-bookmark:Powder_Peaks'><![if !supportLists]><span
    32563618style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3257 normal;mso-bidi-font-weight:bold'> &#8211; <o:p></o:p></span></span></span></h5>
     3619normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
     3620style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3621</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
     3622color:windowtext;text-decoration:none;text-underline:none'>Save</span></span><span
     3623style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     3624color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
     3625none;text-underline:none'> &#8211; this saves the sample parameters to a file
     3626with the extension &#8217;.<span class=SpellE>samprm</span>&#8217;. A file
     3627dialog box will appear to ask for the file name.<o:p></o:p></span></span></a></h5>
    32583628
    32593629<p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
    3260 text-indent:-.25in;mso-list:l8 level2 lfo11;tab-stops:list 1.0in'><span
    3261 style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><![if !supportLists]><span
    3262 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3263 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3264 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b></span></span><span
    3265 style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><span
    3266 style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the
    3267 sample parameters shown to other selected powder patterns. If used, a dialog
    3268 box (Copy parameters) will appear showing the list of available powder
    3269 patterns, you can copy the sample parameters to any or all of them; select
    3270 &#8216;All&#8217; to copy them to all patterns. Then select &#8216;OK&#8217; to
    3271 do the copy; &#8216;Cancel&#8217; to cancel the operation. <o:p></o:p></span></span></span></p>
     3630text-indent:-.25in;mso-list:l8 level2 lfo12;tab-stops:list 1.0in'><span
     3631style='mso-bookmark:Powder_Peaks'></span><a href="#Covariance"><span
     3632style='mso-bookmark:Powder_Peaks'><![if !supportLists]><span style='mso-fareast-font-family:
     3633"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     3634style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3635</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     3636style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     3637none;text-underline:none'>Copy</span></b></span><span style='mso-bookmark:Powder_Peaks'><span
     3638style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     3639none;text-underline:none'> &#8211; this copies the sample parameters shown to
     3640other selected powder patterns. If used, a dialog box (Copy parameters) will
     3641appear showing the list of available powder patterns, you can copy the sample
     3642parameters to any or all of them; select &#8216;All&#8217; to copy them to all
     3643patterns. Then select &#8216;OK&#8217; to do the copy; &#8216;Cancel&#8217; to
     3644cancel the operation. <o:p></o:p></span></span></a></p>
    32723645
    32733646<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    3274 text-indent:-.25in;mso-list:l8 level2 lfo11;tab-stops:list 1.0in'><span
    3275 style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><![if !supportLists]><span
    3276 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3277 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3278 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy
    3279 flags</span></b></span></span><span style='mso-bookmark:Powder_Peaks'><span
    3280 style='mso-bookmark:Peak_List'><span style='mso-fareast-font-family:"Times New Roman"'>
    3281 - &#8211; this copies the sample parameter refinement flags shown to other
    3282 selected powder patterns. If used, a dialog box (Copy refinement flags) will
    3283 appear showing the list of available powder patterns, you can copy the sample
    3284 parameter refinement flags to any or all of them; select &#8216;All&#8217; to
    3285 copy them to all patterns. Then select &#8216;OK&#8217; to do the copy;
    3286 &#8216;Cancel&#8217; to cancel the operation. <o:p></o:p></span></span></span></p>
    3287 
    3288 <h4><span style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><span
    3289 style='mso-fareast-font-family:"Times New Roman"'>Peak List</span></span></span><span
    3290 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h4>
    3291 
    3292 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    3293 window shows the list of peaks that will be used by the peak fitting
    3294 refinement. It is filled by picking peaks in the powder pattern displayed in
    3295 the GSASII Plots window as a sequence of &#8216;+&#8217; marks.<o:p></o:p></span></p>
    3296 
    3297 <h5><a name="Index_Peaks"></a><a name="Index_Peak_List"></a><span
    3298 style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman"'>What
    3299 can I do here? </span></span><span style='mso-bookmark:Index_Peaks'><span
    3300 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3301 normal;mso-bidi-font-weight:bold'><o:p></o:p></span></span></h5>
    3302 
    3303 <h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l12 level1 lfo12'><span
     3647text-indent:-.25in;mso-list:l8 level2 lfo12;tab-stops:list 1.0in'><span
     3648style='mso-bookmark:Powder_Peaks'></span><a href="#Covariance"><span
     3649style='mso-bookmark:Powder_Peaks'><![if !supportLists]><span style='mso-fareast-font-family:
     3650"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     3651style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3652</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     3653style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     3654none;text-underline:none'>Copy flags</span></b></span><span style='mso-bookmark:
     3655Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     3656color:windowtext;text-decoration:none;text-underline:none'> - &#8211; this
     3657copies the sample parameter refinement flags shown to other selected powder
     3658patterns. If used, a dialog box (Copy refinement flags) will appear showing the
     3659list of available powder patterns, you can copy the sample parameter refinement
     3660flags to any or all of them; select &#8216;All&#8217; to copy them to all
     3661patterns. Then select &#8216;OK&#8217; to do the copy; &#8216;Cancel&#8217; to
     3662cancel the operation. <o:p></o:p></span></span></a></p>
     3663
     3664<h4><span style='mso-bookmark:Powder_Peaks'><a name="_Ref350849079"></a><a
     3665name="Peak_List"></a></span><a href="#Covariance"><span style='mso-bookmark:
     3666Powder_Peaks'><span style='mso-bookmark:_Ref350849079'><span style='mso-fareast-font-family:
     3667"Times New Roman";color:#4F81BD;mso-themecolor:accent1;text-decoration:none;
     3668text-underline:none'>Peak List</span></span></span><span style='mso-fareast-font-family:
     3669"Times New Roman";color:#4F81BD;mso-themecolor:accent1;text-decoration:none;
     3670text-underline:none'><o:p></o:p></span></a></h4>
     3671
     3672<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><a
     3673href="#Covariance"><span style='color:windowtext;text-decoration:none;
     3674text-underline:none'>This window shows the list of peaks that will be used by
     3675the peak fitting refinement. It is filled by picking peaks in the powder
     3676pattern displayed in the GSASII Plots window as a sequence of &#8216;+&#8217;
     3677marks.<o:p></o:p></span></a></span></p>
     3678
     3679<h5><a name="Index_Peaks"></a><a href="#Covariance"><span style='mso-bookmark:
     3680Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";color:#4F4FFF;
     3681text-decoration:none;text-underline:none'>What can I do here? </span></span><span
     3682style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     3683color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
     3684none;text-underline:none'><o:p></o:p></span></span></a></h5>
     3685
     3686<h5 style='margin-left:45.0pt;text-indent:-.25in;mso-list:l11 level1 lfo13'><span
     3687style='mso-bookmark:Index_Peaks'></span><a href="#Covariance"><span
    33043688style='mso-bookmark:Index_Peaks'><![if !supportLists]><span style='mso-fareast-font-family:
    33053689"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
    3306 bold'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3690bold;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>1.<span
     3691style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3692style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3693normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'>Menu
     3694&#8216;</span></span><span style='mso-bookmark:Index_Peaks'><span
     3695style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     3696none;text-underline:none'>Peak Fitting</span></span><span style='mso-bookmark:
     3697Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";color:windowtext;
     3698font-weight:normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:
     3699none'>&#8217; &#8211; <o:p></o:p></span></span></a></h5>
     3700
     3701<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo13;
     3702tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'></span><a
     3703href="#Covariance"><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
     3704style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3705normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
     3706style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    33073707</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
    3308 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>Menu &#8216;</span></span><span
     3708color:windowtext;text-decoration:none;text-underline:none'>Auto search</span></span><span
    33093709style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    3310 color:windowtext'>Peak Fitting</span></span><span style='mso-bookmark:Index_Peaks'><span
     3710color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
     3711none;text-underline:none'> &#8211; this fills the table with peak positions.
     3712These are selected based on peak tops that are substantially above background.
     3713Noisy data will give spurious peaks and small peaks or shoulders will not be
     3714found. Examine results &amp; modify as needed.<o:p></o:p></span></span></a></h5>
     3715
     3716<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo13;
     3717tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'></span><a
     3718href="#Covariance"><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
    33113719style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3312 normal;mso-bidi-font-weight:bold'>&#8217; &#8211; <o:p></o:p></span></span></h5>
    3313 
    3314 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l12 level2 lfo12;
    3315 tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
     3720normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
     3721style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3722</span></span></span><![endif]><span class=SpellE><span style='mso-fareast-font-family:
     3723"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'>UnDo</span></span></span><span
     3724style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     3725color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
     3726none;text-underline:none'> &#8211; resets peak parameters, background and
     3727instrument parameter values varied in the last peak fitting refinement back to
     3728their original values. Use this to recover from a failed refinement. Note:<span
     3729style='mso-spacerun:yes'>&nbsp; </span>there is only a single level of recovery
     3730available.<o:p></o:p></span></span></a></h5>
     3731
     3732<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo13;
     3733tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'></span><a
     3734href="#Covariance"><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
    33163735style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3317 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>a.<span
    3318 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3319 class=SpellE><span style='mso-fareast-font-family:"Times New Roman";color:windowtext'>UnDo</span></span></span><span
    3320 style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    3321 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> &#8211; resets
    3322 peak parameters, background and instrument parameter values varied in the last
    3323 peak fitting refinement back to their original values. Use this to recover from
    3324 a failed refinement. Note:<span style='mso-spacerun:yes'>&nbsp; </span>there is
    3325 only a single level of recovery available.<o:p></o:p></span></span></h5>
    3326 
    3327 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l12 level2 lfo12;
    3328 tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
    3329 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3330 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>b.<span
    3331 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3332 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>LSQ <span
     3736normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
     3737style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3738</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
     3739color:windowtext;text-decoration:none;text-underline:none'>LSQ <span
    33333740class=SpellE>PeakFit</span></span></span><span style='mso-bookmark:Index_Peaks'><span
    33343741style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3335 normal;mso-bidi-font-weight:bold'> &#8211; perform a least squares fit of the
    3336 peaks in <span class=SpellE>PeakList</span> to the data. Any peak parameters,
    3337 background parameters and instrument parameters with refine checked will be
    3338 varied in this refinement. The refinement will proceed until convergence. We
    3339 suggest you vary the intensity along with the background first (the default),
    3340 then vary the position and instrument parameters after. The order will depend
    3341 on how poor is the initial estimate of the instrument parameters (U, V, W, X, Y
    3342 &amp; SH/L). To determine how to proceed, examine in detail the powder pattern
    3343 difference curve displayed in the GSASII Plots window. If individual peaks show
    3344 peak widths that are widely different, their individual sigma and gamma
    3345 parameters may be refined. If the refinement results in negative peak
    3346 coefficients, these will be highlighted in red. If this happens, you should </span></span><span
     3742normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'>
     3743&#8211; perform a least squares fit of the peaks in <span class=SpellE>PeakList</span>
     3744to the data. Any peak parameters, background parameters and instrument
     3745parameters with refine checked will be varied in this refinement. The
     3746refinement will proceed until convergence. We suggest you vary the intensity
     3747along with the background first (the default), then vary the position and
     3748instrument parameters after. The order will depend on how poor is the initial
     3749estimate of the instrument parameters (U, V, W, X, Y &amp; SH/L). To determine
     3750how to proceed, examine in detail the powder pattern difference curve displayed
     3751in the GSASII Plots window. If individual peaks show peak widths that are
     3752widely different, their individual sigma and gamma parameters may be refined.
     3753If the refinement results in negative peak coefficients, these will be
     3754highlighted in red. If this happens, you should </span></span><span
    33473755style='mso-bookmark:Index_Peaks'><span class=SpellE><span style='mso-fareast-font-family:
    3348 "Times New Roman";color:windowtext'>UnDo</span></span></span><span
     3756"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'>UnDo</span></span></span><span
    33493757style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    3350 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> the refinement
    3351 and reconsider your choice of parameters to be varied.<o:p></o:p></span></span></h5>
    3352 
    3353 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l12 level2 lfo12;
    3354 tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
     3758color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
     3759none;text-underline:none'> the refinement and reconsider your choice of
     3760parameters to be varied.<o:p></o:p></span></span></a></h5>
     3761
     3762<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo13;
     3763tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'></span><a
     3764href="#Covariance"><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
    33553765style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3356 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>c.<span
    3357 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3358 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>LSQ one
    3359 cycle </span></span><span style='mso-bookmark:Index_Peaks'><span
     3766normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
     3767style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3768</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
     3769color:windowtext;text-decoration:none;text-underline:none'>LSQ one cycle </span></span><span
     3770style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     3771color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
     3772none;text-underline:none'>&#8211; perform a single cycle of least squares
     3773refinement. This can be used in difficult cases to get a refinement started
     3774toward convergence.<o:p></o:p></span></span></a></h5>
     3775
     3776<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo13;
     3777tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'></span><a
     3778href="#Covariance"><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
    33603779style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3361 normal;mso-bidi-font-weight:bold'>&#8211; perform a single cycle of least
    3362 squares refinement. This can be used in difficult cases to get a refinement
    3363 started toward convergence.<o:p></o:p></span></span></h5>
    3364 
    3365 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l12 level2 lfo12;
    3366 tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
     3780normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
     3781style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3782</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
     3783color:windowtext;text-decoration:none;text-underline:none'>Reset sig and gam </span></span><span
     3784style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     3785color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
     3786none;text-underline:none'>&#8211; this resets the values of sigma and gamma to
     3787those computed from the instrument parameters U, V, W, <span class=GramE>X</span>
     3788&amp; Y.<o:p></o:p></span></span></a></h5>
     3789
     3790<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo13;
     3791tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'></span><a
     3792href="#Covariance"><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
    33673793style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3368 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>d.<span
    3369 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3370 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Reset sig
    3371 and gam </span></span><span style='mso-bookmark:Index_Peaks'><span
    3372 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3373 normal;mso-bidi-font-weight:bold'>&#8211; this resets the values of sigma and
    3374 gamma to those computed from the instrument parameters U, V, W, <span
    3375 class=GramE>X</span> &amp; Y.<o:p></o:p></span></span></h5>
    3376 
    3377 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l12 level2 lfo12;
    3378 tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
    3379 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3380 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>e.<span
    3381 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3382 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Clear peaks </span></span><span
     3794normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
     3795style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3796</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
     3797color:windowtext;text-decoration:none;text-underline:none'>Clear peaks </span></span><span
    33833798style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    3384 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>&#8211; this
    3385 removes all the peaks from the Peak List.<o:p></o:p></span></span></h5>
    3386 
    3387 <h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l12 level1 lfo12'><span
     3799color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
     3800none;text-underline:none'>&#8211; this removes all the peaks from the Peak
     3801List.<o:p></o:p></span></span></a></h5>
     3802
     3803<h5 style='margin-left:45.0pt;text-indent:-.25in;mso-list:l11 level1 lfo13'><span
     3804style='mso-bookmark:Index_Peaks'></span><a href="#Covariance"><span
    33883805style='mso-bookmark:Index_Peaks'><![if !supportLists]><span style='mso-fareast-font-family:
    33893806"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
    3390 bold'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3391 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
    3392 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>You can add
    3393 peaks to the Peak list using the mouse on the plot by: 1) position the pointer
    3394 near to the top point on a peak, 2) press the left mouse button. The selected
    3395 peak will be added to the Peak List in its correct sorted order and a blue
    3396 vertical line will be plotted on that position. Be sure that the Zoom/Pan
    3397 buttons are not selected on the Plot window. We recommend that you begin picking
    3398 peaks from the right side of the pattern; that way the tool tip won&#8217;t be
    3399 in your way as you select peaks.<o:p></o:p></span></span></h5>
    3400 
    3401 <h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l12 level1 lfo12'><span
     3807bold;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>2.<span
     3808style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3809style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3810normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'>You
     3811can add peaks to the Peak list using the mouse on the plot by: 1) position the
     3812pointer near to the top point on a peak, 2) press the left mouse button. The
     3813selected peak will be added to the Peak List in its correct sorted order and a
     3814blue vertical line will be plotted on that position. Be sure that the Zoom/Pan
     3815buttons are not selected on the Plot window. We recommend that you begin
     3816picking peaks from the right side of the pattern; that way the tool tip won&#8217;t
     3817be in your way as you select peaks.<o:p></o:p></span></span></a></h5>
     3818
     3819<h5 style='margin-left:45.0pt;text-indent:-.25in;mso-list:l11 level1 lfo13'><span
     3820style='mso-bookmark:Index_Peaks'></span><a href="#Covariance"><span
    34023821style='mso-bookmark:Index_Peaks'><![if !supportLists]><span style='mso-fareast-font-family:
    34033822"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
    3404 bold'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3405 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
    3406 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>You can move a
    3407 Peak List item using the mouse on the plot by: 1) position the pointer on the
    3408 blue line for the peak you wish to move, 2) holding the left mouse button down,
    3409 drag to the desired position &amp; then release the button. The peak line will
    3410 be drawn in the new position. Be sure that the Zoom/Pan buttons are not
    3411 selected on the Plot window.<o:p></o:p></span></span></h5>
    3412 
    3413 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l12 level1 lfo12'><span
    3414 style='mso-bookmark:Index_Peaks'><![if !supportLists]><span style='mso-fareast-font-family:
    3415 "Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3416 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>You
    3417 can change individual peak coefficient values. Enter the value then press Enter
    3418 or Tab or click the mouse elsewhere in the Peak List window. This will set the
    3419 new value.<o:p></o:p></span></span></p>
    3420 
    3421 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l12 level1 lfo12'><span
    3422 style='mso-bookmark:Index_Peaks'><![if !supportLists]><span style='mso-fareast-font-family:
    3423 "Times New Roman"'><span style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3424 </span></span></span><![endif]>You can change the refine flags either by
    3425 clicking on the box or by selecting one and then selecting the column (a single
    3426 click on the column heading; column should show in blue). Then type
    3427 &#8216;y&#8217; to set the refine flags or &#8216;n&#8217; to clear the flags. </span><span
    3428 style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></p>
    3429 
    3430 <h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l12 level1 lfo12'><span
     3823bold;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>3.<span
     3824style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3825style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3826normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'>You
     3827can move a Peak List item using the mouse on the plot by: 1) position the
     3828pointer on the blue line for the peak you wish to move, 2) holding the left
     3829mouse button down, drag to the desired position &amp; then release the button.
     3830The peak line will be drawn in the new position. Be sure that the Zoom/Pan
     3831buttons are not selected on the Plot window.<o:p></o:p></span></span></a></h5>
     3832
     3833<p class=MsoListParagraphCxSpFirst style='margin-left:45.0pt;mso-add-space:
     3834auto;text-indent:-.25in;mso-list:l11 level1 lfo13'><span style='mso-bookmark:
     3835Index_Peaks'></span><a href="#Covariance"><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
     3836style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     3837none;text-underline:none'><span style='mso-list:Ignore'>4.<span
     3838style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3839style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     3840none;text-underline:none'>You can change individual peak coefficient values.
     3841Enter the value then press Enter or Tab or click the mouse elsewhere in the
     3842Peak List window. This will set the new value.<o:p></o:p></span></span></a></p>
     3843
     3844<p class=MsoListParagraphCxSpLast style='margin-left:45.0pt;mso-add-space:auto;
     3845text-indent:-.25in;mso-list:l11 level1 lfo13'><span style='mso-bookmark:Index_Peaks'></span><a
     3846href="#Covariance"><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
     3847style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     3848none;text-underline:none'><span style='mso-list:Ignore'>5.<span
     3849style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3850style='color:windowtext;text-decoration:none;text-underline:none'>You can
     3851change the refine flags either by clicking on the box or by selecting one and
     3852then selecting the column (a single click on the column heading; column should
     3853show in blue). Then type &#8216;y&#8217; to set the refine flags or
     3854&#8216;n&#8217; to clear the flags. </span></span><span style='mso-bookmark:
     3855Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";color:windowtext;
     3856text-decoration:none;text-underline:none'><o:p></o:p></span></span></a></p>
     3857
     3858<h5 style='margin-left:45.0pt;text-indent:-.25in;mso-list:l11 level1 lfo13'><span
     3859style='mso-bookmark:Index_Peaks'></span><a href="#Covariance"><span
    34313860style='mso-bookmark:Index_Peaks'><![if !supportLists]><span style='mso-fareast-font-family:
    34323861"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
    3433 bold'><span style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3434 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
    3435 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>You can delete
    3436 peaks in the Peak List by selecting rows (should appear in blue) and then
    3437 pressing the Delete key. You can also delete peaks using the mouse on the plot
    3438 by positioning the pointer on the blue line for the peak to be deleted and then
    3439 pressing the right mouse button. The blue line should vanish and the
     3862bold;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>6.<span
     3863style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3864style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3865normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'>You
     3866can delete peaks in the Peak List by selecting rows (should appear in blue) and
     3867then pressing the Delete key. You can also delete peaks using the mouse on the
     3868plot by positioning the pointer on the blue line for the peak to be deleted and
     3869then pressing the right mouse button. The blue line should vanish and the
    34403870corresponding peak will be removed from the Peak List. Be sure that the
    3441 Zoom/Pan buttons are not selected on the Plot window.<o:p></o:p></span></span></h5>
    3442 
    3443 <h4><span style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:
    3444 "Times New Roman"'>Index Peak List</span></span><span style='mso-fareast-font-family:
    3445 "Times New Roman"'><o:p></o:p></span></h4>
    3446 
    3447 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    3448 window shows the list of peaks that will be used for indexing (see </span><a
    3449 href="#Unit_Cells_List"><span style='mso-fareast-font-family:"Times New Roman"'>Unit
    3450 Cells List</span></a><span style='mso-fareast-font-family:"Times New Roman"'>).
    3451 It must be filled before indexing can proceed. When indexing is completed, this
    3452 display will show the resulting <span class=SpellE>hkl</span> values for every
    3453 indexed reflection along with the calculated d-spacing (&#8216;d-<span
    3454 class=SpellE>calc</span>&#8217;) for the selected unit cell in </span><a
    3455 href="#Unit_Cells_List"><span style='mso-fareast-font-family:"Times New Roman"'>Unit
    3456 Cells List</span></a><span style='mso-fareast-font-family:"Times New Roman"'>.<o:p></o:p></span></p>
    3457 
    3458 <h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
    3459 
    3460 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l25 level1 lfo13'><![if !supportLists]><span
    3461 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3462 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3463 style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
    3464 style='mso-bidi-font-weight:normal'>Operations</b>&#8217; &#8211; <b
    3465 style='mso-bidi-font-weight:normal'>Load/Reload</b> &#8211; loads the peak
    3466 positions &amp; intensities from the </span><a href="#Peak_List"><span
    3467 style='mso-fareast-font-family:"Times New Roman"'>Peak List</span></a><span
    3468 style='mso-fareast-font-family:"Times New Roman"'> to make them available for
    3469 the indexing routine. The d-<span class=SpellE>obs</span> is obtained from
    3470 Bragg&#8217;s Law after applying the Zero correction shown on the </span><a
    3471 href="#Instrument_Parameters"><span style='mso-fareast-font-family:"Times New Roman"'>Instrument
    3472 Parameters</span></a><span style='mso-fareast-font-family:"Times New Roman"'>
    3473 table to the position shown here.<o:p></o:p></span></p>
    3474 
    3475 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l25 level1 lfo13'><![if !supportLists]><span
    3476 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    3477 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3478 style='mso-fareast-font-family:"Times New Roman"'>You may deselect individual
    3479 peaks from indexing by unchecking the corresponding &#8216;use&#8217; box.<o:p></o:p></span></p>
     3871Zoom/Pan buttons are not selected on the Plot window.<o:p></o:p></span></span></a></h5>
     3872
     3873<h4><span style='mso-bookmark:Index_Peaks'><a name="Index_Peak_List"></a></span><a
     3874href="#Covariance"><span style='mso-bookmark:Index_Peaks'><span
     3875style='mso-fareast-font-family:"Times New Roman";color:#4F81BD;mso-themecolor:
     3876accent1;text-decoration:none;text-underline:none'>Index Peak List</span></span><span
     3877style='mso-fareast-font-family:"Times New Roman";color:#4F81BD;mso-themecolor:
     3878accent1;text-decoration:none;text-underline:none'><o:p></o:p></span></a></h4>
     3879
     3880<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><a
     3881href="#Covariance"><span style='color:windowtext;text-decoration:none;
     3882text-underline:none'>This window shows the list of peaks that will be used for
     3883indexing (see </span><span style='mso-fareast-font-family:"Times New Roman";
     3884mso-fareast-theme-font:minor-fareast;color:windowtext;text-decoration:none;
     3885text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Unit_Cells_List\0022 "'><u><span
     3886style='mso-fareast-font-family:"Times New Roman";color:blue'>Unit Cells List</span></u></span></span><span
     3887style='color:windowtext;text-decoration:none;text-underline:none'>). It must be
     3888filled before indexing can proceed. When indexing is completed, this display
     3889will show the resulting <span class=SpellE>hkl</span> values for every indexed
     3890reflection along with the calculated d-spacing (&#8216;d-<span class=SpellE>calc</span>&#8217;)
     3891for the selected unit cell in </span><span style='mso-fareast-font-family:"Times New Roman";
     3892mso-fareast-theme-font:minor-fareast;color:windowtext;text-decoration:none;
     3893text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Unit_Cells_List\0022 "'><u><span
     3894style='mso-fareast-font-family:"Times New Roman";color:blue'>Unit Cells List</span></u></span></span><span
     3895style='color:windowtext;text-decoration:none;text-underline:none'>.<o:p></o:p></span></a></span></p>
     3896
     3897<h5><span style='mso-fareast-font-family:"Times New Roman"'><a
     3898href="#Unit_Cells_List"><span style='color:#4F4FFF;text-decoration:none;
     3899text-underline:none'>What can I do here?<o:p></o:p></span></a></span></h5>
     3900
     3901<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l26 level1 lfo14'><span
     3902style='mso-fareast-font-family:"Times New Roman"'><a href="#Unit_Cells_List"><![if !supportLists]><span
     3903style='color:windowtext;text-decoration:none;text-underline:none'><span
     3904style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3905</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     3906none;text-underline:none'>Menu &#8216;<b style='mso-bidi-font-weight:normal'>Operations</b>&#8217;
     3907&#8211; <b style='mso-bidi-font-weight:normal'>Load/Reload</b> &#8211; loads
     3908the peak positions &amp; intensities from the </span><span style='mso-fareast-font-family:
     3909"Times New Roman";mso-fareast-theme-font:minor-fareast;color:windowtext;
     3910text-decoration:none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Peak_List\0022 "'><u><span
     3911style='mso-fareast-font-family:"Times New Roman";color:blue'>Peak List</span></u></span></span><span
     3912style='color:windowtext;text-decoration:none;text-underline:none'> to make them
     3913available for the indexing routine. The d-<span class=SpellE>obs</span> is
     3914obtained from Bragg&#8217;s Law after applying the Zero correction shown on the
     3915</span><span style='mso-fareast-font-family:"Times New Roman";mso-fareast-theme-font:
     3916minor-fareast;color:windowtext;text-decoration:none;text-underline:none'><span
     3917style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Instrument_Parameters\0022 "'><u><span
     3918style='mso-fareast-font-family:"Times New Roman";color:blue'>Instrument Parameters</span></u></span></span><span
     3919style='color:windowtext;text-decoration:none;text-underline:none'> table to the
     3920position shown here.<o:p></o:p></span></a></span></p>
     3921
     3922<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l26 level1 lfo14'><span
     3923style='mso-fareast-font-family:"Times New Roman"'><a
     3924href="#Instrument_Parameters"><![if !supportLists]><span style='color:windowtext;
     3925text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>2.<span
     3926style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3927style='color:windowtext;text-decoration:none;text-underline:none'>You may
     3928deselect individual peaks from indexing by unchecking the corresponding
     3929&#8216;use&#8217; box.<o:p></o:p></span></a></span></p>
    34803930
    34813931<h4><a name="Cell_Indexing_Refine"></a><a name="Unit_Cells_List"></a><span
    3482 style='mso-bookmark:Cell_Indexing_Refine'><span style='mso-fareast-font-family:
    3483 "Times New Roman"'>Unit Cells List</span></span><span style='mso-fareast-font-family:
    3484 "Times New Roman"'><o:p></o:p></span></h4>
    3485 
    3486 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    3487 window... <o:p></o:p></span></p>
    3488 
    3489 <h4><a name="Reflection_List"><span style='mso-fareast-font-family:"Times New Roman"'>Reflection
    3490 List</span></a><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h4>
    3491 
    3492 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    3493 window... <o:p></o:p></span></p>
    3494 
    3495 <h3>Single Crystal Histograms - HKLF</h3>
    3496 
    3497 <h3><span style='mso-fareast-font-family:"Times New Roman"'>Pair Distribution
    3498 Functions - PDF<o:p></o:p></span></h3>
    3499 
    3500 <h4><a name="PDF_Controls"></a><span style='mso-fareast-font-family:"Times New Roman"'>PDF
    3501 Controls<o:p></o:p></span></h4>
    3502 
    3503 <p class=MsoNormal>This window </p>
    3504 
    3505 <h4><a name="I_Q"></a><span class=GramE><span style='mso-fareast-font-family:
    3506 "Times New Roman"'>I(</span></span><span style='mso-fareast-font-family:"Times New Roman"'>Q),
    3507 <a name="S_Q"></a>S(Q), <a name="F_Q"></a>F(Q) &amp; <a name="G_R"></a>G(R)<o:p></o:p></span></h4>
    3508 
    3509 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    3510 window... <o:p></o:p></span></p>
    3511 
    3512 <h3><span style='mso-fareast-font-family:"Times New Roman"'>2-D Images &#8211;
    3513 IMG<o:p></o:p></span></h3>
    3514 
    3515 <h4>Image Controls<a name="Image_Controls"></a></h4>
    3516 
    3517 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    3518 window... <o:p></o:p></span></p>
    3519 
    3520 <h4><a href="#_Image_Masks"><span style='color:#4F81BD;mso-themecolor:accent1;
    3521 text-decoration:none;text-underline:none'>Image Ma<span style='mso-bookmark:
    3522 Image_Masks'></span>sks</span></a><![if !supportNestedAnchors]><a
     3932style='mso-fareast-font-family:"Times New Roman"'><a
     3933href="#Instrument_Parameters"><span style='mso-bookmark:Cell_Indexing_Refine'><span
     3934style='color:#4F81BD;mso-themecolor:accent1;text-decoration:none;text-underline:
     3935none'>Unit Cells List</span></span><span style='color:#4F81BD;mso-themecolor:
     3936accent1;text-decoration:none;text-underline:none'><o:p></o:p></span></a></span></h4>
     3937
     3938<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><a
     3939href="#Instrument_Parameters"><span style='color:windowtext;text-decoration:
     3940none;text-underline:none'>This window shows the controls and results from
     3941indexing of the peaks in the <span style='mso-field-code:" HYPERLINK  \\l \0022Index_Peak_List\0022 "'><span
     3942class=SpellE><u><span style='color:blue'>Index_Peak_List</span></u></span></span></span><!--[if supportFields]><span
     3943style='color:windowtext;text-decoration:none;text-underline:none'><span
     3944style='mso-element:field-begin'></span> REF Index_Peak_List \h </span><![endif]--><span
     3945style='color:windowtext;text-decoration:none;text-underline:none'><!--[if gte mso 9]><xml>
     3946 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
     3947</xml><![endif]--></span><!--[if supportFields]><span style='color:windowtext;
     3948text-decoration:none;text-underline:none'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
     3949style='color:windowtext;text-decoration:none;text-underline:none'><span
     3950style='mso-element:field-begin'></span><span
     3951style='mso-spacerun:yes'>&nbsp;</span>REF Index_Peak_List \h </span><![endif]--><span
     3952style='color:windowtext;text-decoration:none;text-underline:none'><!--[if gte mso 9]><xml>
     3953 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
     3954</xml><![endif]--></span><!--[if supportFields]><span style='color:windowtext;
     3955text-decoration:none;text-underline:none'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
     3956style='color:windowtext;text-decoration:none;text-underline:none'><span
     3957style='mso-element:field-begin'></span><span
     3958style='mso-spacerun:yes'>&nbsp;</span>REF Index_Peak_List \h </span><![endif]--><span
     3959style='color:windowtext;text-decoration:none;text-underline:none'><!--[if gte mso 9]><xml>
     3960 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
     3961</xml><![endif]--></span><!--[if supportFields]><span style='color:windowtext;
     3962text-decoration:none;text-underline:none'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
     3963style='color:windowtext;text-decoration:none;text-underline:none'><span
     3964style='mso-element:field-begin'></span><span
     3965style='mso-spacerun:yes'>&nbsp;</span>REF Index_Peak_List \h </span><![endif]--><span
     3966style='color:windowtext;text-decoration:none;text-underline:none'><!--[if gte mso 9]><xml>
     3967 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
     3968</xml><![endif]--></span><!--[if supportFields]><span style='color:windowtext;
     3969text-decoration:none;text-underline:none'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
     3970style='color:windowtext;text-decoration:none;text-underline:none'><span
     3971style='mso-element:field-begin'></span><span
     3972style='mso-spacerun:yes'>&nbsp;</span>REF Index_Peak_List \h </span><![endif]--><span
     3973style='color:windowtext;text-decoration:none;text-underline:none'><!--[if gte mso 9]><xml>
     3974 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
     3975</xml><![endif]--></span><!--[if supportFields]><span style='color:windowtext;
     3976text-decoration:none;text-underline:none'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
     3977style='color:windowtext;text-decoration:none;text-underline:none'><span
     3978style='mso-element:field-begin'></span><span
     3979style='mso-spacerun:yes'>&nbsp;</span>REF Index_Peak_List \h </span><![endif]--><span
     3980style='color:windowtext;text-decoration:none;text-underline:none'><!--[if gte mso 9]><xml>
     3981 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
     3982</xml><![endif]--></span><!--[if supportFields]><span style='color:windowtext;
     3983text-decoration:none;text-underline:none'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
     3984style='color:windowtext;text-decoration:none;text-underline:none'><span
     3985style='mso-element:field-begin'></span><span
     3986style='mso-spacerun:yes'>&nbsp;</span>REF Index_Peak_List \h </span><![endif]--><span
     3987style='color:windowtext;text-decoration:none;text-underline:none'><!--[if gte mso 9]><xml>
     3988 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
     3989</xml><![endif]--></span><!--[if supportFields]><span style='color:windowtext;
     3990text-decoration:none;text-underline:none'><span style='mso-element:field-end'></span></span><![endif]--><span
     3991style='color:windowtext;text-decoration:none;text-underline:none'>. <o:p></o:p></span></a></span></p>
     3992
     3993<h5><a name="Reflection_List"></a><a href="#Index_Peak_List"><span
     3994style='mso-bookmark:Reflection_List'><span style='mso-fareast-font-family:"Times New Roman";
     3995color:#4F4FFF;text-decoration:none;text-underline:none'>What can I do here?<o:p></o:p></span></span></a></h5>
     3996
     3997<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l16 level1 lfo28'><span
     3998style='mso-bookmark:Reflection_List'></span><a href="#Index_Peak_List"><span
     3999style='mso-bookmark:Reflection_List'><![if !supportLists]><span
     4000style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     4001none;text-underline:none'><span style='mso-list:Ignore'>1.<span
     4002style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     4003style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman";
     4004color:windowtext;text-decoration:none;text-underline:none'>Select <span
     4005class=SpellE>Bravais</span> Lattices</span></b></span><span style='mso-bookmark:
     4006Reflection_List'><span style='mso-fareast-font-family:"Times New Roman";
     4007color:windowtext;text-decoration:none;text-underline:none'> &#8211; the
     4008selected are tried for indexing the powder pattern. <o:p></o:p></span></span></a></p>
     4009
     4010<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo28'><span
     4011style='mso-bookmark:Reflection_List'></span><a href="#Index_Peak_List"><span
     4012style='mso-bookmark:Reflection_List'><![if !supportLists]><span
     4013style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     4014none;text-underline:none'><span style='mso-list:Ignore'>2.<span
     4015style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     4016style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman";
     4017color:windowtext;text-decoration:none;text-underline:none'>Max <span
     4018class=SpellE>Nc</span>/Nobs </span></b></span><span style='mso-bookmark:Reflection_List'><span
     4019style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     4020none;text-underline:none'>&#8211; this controls the extent of the search for
     4021the correct indexing. This may need to be increased if an indexing trial
     4022terminates too quickly. It rarely needs to be changed.<o:p></o:p></span></span></a></p>
     4023
     4024<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo28'><span
     4025style='mso-bookmark:Reflection_List'></span><a href="#Index_Peak_List"><span
     4026style='mso-bookmark:Reflection_List'><![if !supportLists]><span
     4027style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     4028none;text-underline:none'><span style='mso-list:Ignore'>3.<span
     4029style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4030class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
     4031"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'>Start</span></b></span></span><span
     4032style='mso-bookmark:Reflection_List'><b style='mso-bidi-font-weight:normal'><span
     4033style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     4034none;text-underline:none'> Volume </span></b></span><span style='mso-bookmark:
     4035Reflection_List'><span style='mso-fareast-font-family:"Times New Roman";
     4036color:windowtext;text-decoration:none;text-underline:none'>&#8211; this sets an
     4037initial unit cell volume for the indexing. It rarely needs to be changed.<o:p></o:p></span></span></a></p>
     4038
     4039<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo28'><span
     4040style='mso-bookmark:Reflection_List'></span><a href="#Index_Peak_List"><span
     4041style='mso-bookmark:Reflection_List'><![if !supportLists]><span
     4042style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     4043none;text-underline:none'><span style='mso-list:Ignore'>4.<span
     4044style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4045style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     4046none;text-underline:none'>Menu<b style='mso-bidi-font-weight:normal'> &#8216;Cell
     4047Index/Refine&#8217; </b>&#8211; <o:p></o:p></span></span></a></p>
     4048
     4049<p class=MsoListParagraphCxSpMiddle style='margin-left:.75in;mso-add-space:
     4050auto;text-indent:-.25in;mso-list:l16 level2 lfo28'><span style='mso-bookmark:
     4051Reflection_List'></span><a href="#Index_Peak_List"><span style='mso-bookmark:
     4052Reflection_List'><![if !supportLists]><span style='mso-fareast-font-family:
     4053"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     4054style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4055</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     4056style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     4057none;text-underline:none'>Index Cell</span></b></span><span style='mso-bookmark:
     4058Reflection_List'><span style='mso-fareast-font-family:"Times New Roman";
     4059color:windowtext;text-decoration:none;text-underline:none'> &#8211; this starts
     4060the indexing process. Output will appear on the console and a progress bar
     4061dialog will appear which tracks trial volume. A <b style='mso-bidi-font-weight:
     4062normal'>Cancel</b> button will terminate indexing; it may need to be pressed
     4063more than once to fully terminate the indexing process. Console output shows
     4064possible solutions with a computed <b style='mso-bidi-font-weight:normal'>M20</b>
     4065for each; good solutions are indicated by high <b style='mso-bidi-font-weight:
     4066normal'>M20</b> values. <b style='mso-bidi-font-weight:normal'>X20</b> gives number
     4067of <span class=SpellE>unindexed</span> lines out of the 1<sup>st</sup> 20 lines
     4068and <span class=SpellE><span class=GramE><b style='mso-bidi-font-weight:normal'>Nc</b></span></span>
     4069gives total number of reflections generated for each solution.<o:p></o:p></span></span></a></p>
     4070
     4071<p class=MsoListParagraphCxSpMiddle style='margin-left:.75in;mso-add-space:
     4072auto;text-indent:-.25in;mso-list:l16 level2 lfo28'><span style='mso-bookmark:
     4073Reflection_List'></span><a href="#Index_Peak_List"><span style='mso-bookmark:
     4074Reflection_List'><![if !supportLists]><span style='mso-fareast-font-family:
     4075"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     4076style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4077</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     4078style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     4079none;text-underline:none'>Copy Cell</span></b></span><span style='mso-bookmark:
     4080Reflection_List'><span style='mso-fareast-font-family:"Times New Roman";
     4081color:windowtext;text-decoration:none;text-underline:none'> &#8211; this copies
     4082selected solution to the Unit cell values; attention is paid to the <span
     4083class=SpellE>Bravais</span> lattice shown for the choice and you may select a <b
     4084style='mso-bidi-font-weight:normal'>Space group</b> from the pull down box.
     4085Press <b style='mso-bidi-font-weight:normal'>Show <span class=SpellE>hkl</span>
     4086positions</b> to give the allowed peaks; to confirm the indexing compare these
     4087to peak positions and any unfitted peaks in the pattern.<o:p></o:p></span></span></a></p>
     4088
     4089<p class=MsoListParagraphCxSpMiddle style='margin-left:.75in;mso-add-space:
     4090auto;text-indent:-.25in;mso-list:l16 level2 lfo28'><span style='mso-bookmark:
     4091Reflection_List'></span><a href="#Index_Peak_List"><span style='mso-bookmark:
     4092Reflection_List'><![if !supportLists]><span style='mso-fareast-font-family:
     4093"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     4094style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4095</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     4096style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     4097none;text-underline:none'>Refine cell</span></b></span><span style='mso-bookmark:
     4098Reflection_List'><span style='mso-fareast-font-family:"Times New Roman";
     4099color:windowtext;text-decoration:none;text-underline:none'> &#8211; this
     4100refines the copied lattice parameters and optionally the <b style='mso-bidi-font-weight:
     4101normal'>Zero offset. </b>The results will be placed in the <b style='mso-bidi-font-weight:
     4102normal'>Indexing Result</b> table with &#8216;<b style='mso-bidi-font-weight:
     4103normal'>use&#8217;</b> selected.<o:p></o:p></span></span></a></p>
     4104
     4105<p class=MsoListParagraphCxSpMiddle style='margin-left:.75in;mso-add-space:
     4106auto;text-indent:-.25in;mso-list:l16 level2 lfo28'><span style='mso-bookmark:
     4107Reflection_List'></span><a href="#Index_Peak_List"><span style='mso-bookmark:
     4108Reflection_List'><![if !supportLists]><span style='mso-fareast-font-family:
     4109"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     4110style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4111</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     4112style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     4113none;text-underline:none'>Make new phase</span></b></span><span
     4114style='mso-bookmark:Reflection_List'><span style='mso-fareast-font-family:"Times New Roman";
     4115color:windowtext;text-decoration:none;text-underline:none'> &#8211; this
     4116creates a new phase from the selected unit cell and chosen space group. A
     4117dialog box will appear asking for a name for this phase. See the new entry
     4118under Phases and the new lattice parameters will be in the <span
     4119style='mso-field-code:" HYPERLINK  \\l \0022General\0022 "'><u><span
     4120style='color:blue'>General</span></u></span> window for that phase.<o:p></o:p></span></span></a></p>
     4121
     4122<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo28'><span
     4123style='mso-bookmark:Reflection_List'></span><a href="#General"><span
     4124style='mso-bookmark:Reflection_List'><![if !supportLists]><span
     4125style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     4126none;text-underline:none'><span style='mso-list:Ignore'>5.<span
     4127style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     4128style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman";
     4129color:windowtext;text-decoration:none;text-underline:none'>Select another solution
     4130&#8211; </span></b></span><span style='mso-bookmark:Reflection_List'><span
     4131style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     4132none;text-underline:none'>the plot will show (red dashed lines) the<b
     4133style='mso-bidi-font-weight:normal'> </b>generated reflection positions for the
     4134choice; compare them to the peak positions (blue lines) and any unfitted peaks
     4135for conformation.<o:p></o:p></span></span></a></p>
     4136
     4137<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l16 level1 lfo28'><span
     4138style='mso-bookmark:Reflection_List'></span><a href="#General"><span
     4139style='mso-bookmark:Reflection_List'><![if !supportLists]><span
     4140style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     4141none;text-underline:none'><span style='mso-list:Ignore'>6.<span
     4142style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     4143style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman";
     4144color:windowtext;text-decoration:none;text-underline:none'>Select &#8216;keep&#8217;
     4145&#8211;</span></b></span><span style='mso-bookmark:Reflection_List'><span
     4146style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     4147none;text-underline:none'> this preserves this solution for a subsequent
     4148indexing run; otherwise all solutions are erased before the indexing trial
     4149begins.<o:p></o:p></span></span></a></p>
     4150
     4151<h4><span style='mso-bookmark:Reflection_List'></span><a href="#General"><span
     4152style='mso-bookmark:Reflection_List'><span style='mso-fareast-font-family:"Times New Roman";
     4153color:#4F81BD;mso-themecolor:accent1;text-decoration:none;text-underline:none'>Reflection
     4154List</span></span><span style='mso-fareast-font-family:"Times New Roman";
     4155color:#4F81BD;mso-themecolor:accent1;text-decoration:none;text-underline:none'><o:p></o:p></span></a></h4>
     4156
     4157<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><a
     4158href="#General"><span style='color:windowtext;text-decoration:none;text-underline:
     4159none'>This window shows the reflections for the selected phase found in this powder
     4160data set. It is generated by a Rietveld or Pawley refinement. <o:p></o:p></span></a></span></p>
     4161
     4162<h5><span style='mso-fareast-font-family:"Times New Roman"'><a href="#General"><span
     4163style='color:#4F4FFF;text-decoration:none;text-underline:none'>What can I do
     4164here?<o:p></o:p></span></a></span></h5>
     4165
     4166<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l20 level1 lfo29'><span
     4167style='mso-fareast-font-family:"Times New Roman"'><a href="#General"><![if !supportLists]><span
     4168style='color:windowtext;text-decoration:none;text-underline:none'><span
     4169style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4170</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4171none;text-underline:none'>Menu<b style='mso-bidi-font-weight:normal'> &#8216;Reflection
     4172List&#8217; </b>&#8211; <o:p></o:p></span></a></span></p>
     4173
     4174<p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto;
     4175text-indent:-.25in;mso-list:l20 level2 lfo29'><span style='mso-fareast-font-family:
     4176"Times New Roman"'><a href="#General"><![if !supportLists]><span
     4177style='color:windowtext;text-decoration:none;text-underline:none'><span
     4178style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4179</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4180none;text-underline:none'>Select phase &#8211; if there is more than one phase;
     4181you can select another phase; the window title will show which phase is shown. <o:p></o:p></span></a></span></p>
     4182
     4183<h3><a href="#General"><span style='color:windowtext;text-decoration:none;
     4184text-underline:none'>Single Crystal Histograms &#8211; HKLF</span></a></h3>
     4185
     4186<h4><span style='mso-fareast-font-family:"Times New Roman"'><a href="#General"><span
     4187style='color:#4F81BD;mso-themecolor:accent1;text-decoration:none;text-underline:
     4188none'>Reflection List<o:p></o:p></span></a></span></h4>
     4189
     4190<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><a
     4191href="#General"><span style='color:windowtext;text-decoration:none;text-underline:
     4192none'>This window shows the reflections for the selected phase found in this data
     4193set (single crystal or powder). For powder data, it is generated by a Rietveld
     4194or Pawley refinement. <o:p></o:p></span></a></span></p>
     4195
     4196<h3><a href="#General"><span style='color:windowtext;text-decoration:none;
     4197text-underline:none'><o:p>&nbsp;</o:p></span></a></h3>
     4198
     4199<h3><span style='mso-fareast-font-family:"Times New Roman"'><a href="#General"><span
     4200style='color:windowtext;text-decoration:none;text-underline:none'>Pair
     4201Distribution Functions - PDF<o:p></o:p></span></a></span></h3>
     4202
     4203<h4><a name="PDF_Controls"></a><span style='mso-fareast-font-family:"Times New Roman"'><a
     4204href="#General"><span style='color:#4F81BD;mso-themecolor:accent1;text-decoration:
     4205none;text-underline:none'>PDF Controls<o:p></o:p></span></a></span></h4>
     4206
     4207<p class=MsoNormal><a href="#General"><span style='color:windowtext;text-decoration:
     4208none;text-underline:none'>This window </span></a></p>
     4209
     4210<h4><a name="I_Q"></a><span style='mso-fareast-font-family:"Times New Roman"'><a
     4211href="#General"><span class=GramE><span style='color:#4F81BD;mso-themecolor:
     4212accent1;text-decoration:none;text-underline:none'>I(</span></span><span
     4213style='color:#4F81BD;mso-themecolor:accent1;text-decoration:none;text-underline:
     4214none'>Q), <span style='mso-bookmark:S_Q'></span>S(Q), <span style='mso-bookmark:
     4215F_Q'></span>F(Q) &amp; <span style='mso-bookmark:G_R'></span>G(R)<o:p></o:p></span></a><![if !supportNestedAnchors]><a
     4216name="G_R"></a><a name="F_Q"></a><a name="S_Q"></a><![endif]></span></h4>
     4217
     4218<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><a
     4219href="#General"><span style='color:windowtext;text-decoration:none;text-underline:
     4220none'>This window... <o:p></o:p></span></a></span></p>
     4221
     4222<h3><span style='mso-fareast-font-family:"Times New Roman"'><a href="#General"><span
     4223style='color:windowtext;text-decoration:none;text-underline:none'>2-D Images
     4224&#8211; IMG<o:p></o:p></span></a></span></h3>
     4225
     4226<h4><a href="#General"><span style='color:#4F81BD;mso-themecolor:accent1;
     4227text-decoration:none;text-underline:none'>Image Controls<span style='mso-bookmark:
     4228Image_Controls'></span></span></a><![if !supportNestedAnchors]><a
     4229name="Image_Controls"></a><![endif]></h4>
     4230
     4231<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><a
     4232href="#General"><span style='color:windowtext;text-decoration:none;text-underline:
     4233none'>This window... <o:p></o:p></span></a></span></p>
     4234
     4235<h4><a href="#General"><span style='color:#4F81BD;mso-themecolor:accent1;
     4236text-decoration:none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022_Image_Masks\0022 "'>Image
     4237Ma<span style='mso-bookmark:Image_Masks'></span>sks</span></span></a><![if !supportNestedAnchors]><a
    35234238name="Image_Masks"></a><![endif]></h4>
    35244239
    3525 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    3526 window... <o:p></o:p></span></p>
    3527 
    3528 <h3>Phase Windows</h3>
    3529 
    3530 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>When
    3531 a phase is selected from the <a href="#Data_tree">data tree</a>, parameters are
    3532 shown for that selected phase in a tabbed window. Clicking on each tab raises
    3533 the windows listed below. Each tab is identified by the underlined phrase in
    3534 the following:<o:p></o:p></span></p>
    3535 
    3536 <h4><a name=General><u>General</u> Phase Parameters</a></h4>
     4240<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><a
     4241href="#_Image_Masks"><span style='color:windowtext;text-decoration:none;
     4242text-underline:none'>This window... <o:p></o:p></span></a></span></p>
     4243
     4244<h3><a href="#_Image_Masks"><span style='color:windowtext;text-decoration:none;
     4245text-underline:none'>Phase Windows</span></a></h3>
     4246
     4247<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><a
     4248href="#_Image_Masks"><span style='color:windowtext;text-decoration:none;
     4249text-underline:none'>When a phase is selected from the <span style='mso-field-code:
     4250" HYPERLINK \0022\0022 \\l \0022Data_tree\0022 "'><u><span style='color:blue'>data
     4251tree</span></u></span>, parameters are shown for that selected phase in a
     4252tabbed window. Clicking on each tab raises the windows listed below. Each tab
     4253is identified by the underlined phrase in the following:<o:p></o:p></span></a></span></p>
     4254
     4255<h4><a name=General></a><a href="#Data_tree"><span style='mso-bookmark:General'><span
     4256style='color:#4F81BD;mso-themecolor:accent1'>General</span></span><span
     4257style='mso-bookmark:General'><span style='color:#4F81BD;mso-themecolor:accent1;
     4258text-decoration:none;text-underline:none'> Phase Parameters</span></span></a></h4>
    35374259
    35384260<span style='mso-bookmark:General'></span>
    35394261
    3540 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    3541 gives overall parameters describing the phase such as the name, space group,
    3542 the unit cell parameters and overall parameters for the atom present in the
    3543 phase. It also has the controls for computing Fourier maps for this phase.<o:p></o:p></span></p>
    3544 
    3545 <h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
    3546 
    3547 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo14'><![if !supportLists]><span
    3548 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3549 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3550 style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
    3551 style='mso-bidi-font-weight:normal'>Compute&#8217;</b> &#8211; The compute menu
    3552 shows computations that are possible for this phase.<o:p></o:p></span></p>
    3553 
    3554 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3555 auto;text-indent:-.25in;mso-list:l0 level2 lfo14'><![if !supportLists]><span
    3556 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3557 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3558 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Fourier
    3559 maps</span></b><span style='mso-fareast-font-family:"Times New Roman"'> &#8211;
    3560 compute Fourier maps according to the controls set at bottom of General page.<o:p></o:p></span></p>
    3561 
    3562 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3563 auto;text-indent:-.25in;mso-list:l0 level2 lfo14'><![if !supportLists]><span
    3564 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3565 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3566 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Search
    3567 maps </span></b><span style='mso-fareast-font-family:"Times New Roman"'>&#8211;
    3568 search the computed Fourier map. Peaks that are above &#8216;Peak cutoff&#8217;
    3569 % of the maximum will be found in this procedure; they will be printed on the
    3570 console and will be shown in the &#8216;<a name="Map_peaks"></a><a
    3571 href="gsasII.html"><span style='mso-bookmark:Map_peaks'>Map peaks</span><span
    3572 style='mso-bookmark:Map_peaks'></span></a><span style='mso-bookmark:Map_peaks'></span>&#8217;
    3573 page. This page will immediately be shown and the peaks will be shown on the
    3574 structure drawing for this phase as white 3-D crosses.<o:p></o:p></span></p>
    3575 
    3576 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3577 auto;text-indent:-.25in;mso-list:l0 level2 lfo14'><![if !supportLists]><span
    3578 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3579 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3580 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Charge
    3581 flipping </span></b><span style='mso-fareast-font-family:"Times New Roman"'>&#8211;
    3582 This performs a charge flipping <span class=SpellE><i style='mso-bidi-font-style:
     4262<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><a
     4263href="#Data_tree"><span style='color:windowtext;text-decoration:none;
     4264text-underline:none'>This gives overall parameters describing the phase such as
     4265the name, space group, the unit cell parameters and overall parameters for the
     4266atom present in the phase. It also has the controls for computing Fourier maps
     4267for this phase.<o:p></o:p></span></a></span></p>
     4268
     4269<h5><span style='mso-fareast-font-family:"Times New Roman"'><a href="#Data_tree"><span
     4270style='color:#4F4FFF;text-decoration:none;text-underline:none'>What can I do
     4271here?<o:p></o:p></span></a></span></h5>
     4272
     4273<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo15'><span
     4274style='mso-fareast-font-family:"Times New Roman"'><a href="#Data_tree"><![if !supportLists]><span
     4275style='color:windowtext;text-decoration:none;text-underline:none'><span
     4276style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4277</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4278none;text-underline:none'>Menu &#8216;<b style='mso-bidi-font-weight:normal'>Compute&#8217;</b>
     4279&#8211; The compute menu shows computations that are possible for this phase.<o:p></o:p></span></a></span></p>
     4280
     4281<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4282auto;text-indent:-.25in;mso-list:l0 level2 lfo15'><b style='mso-bidi-font-weight:
     4283normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     4284href="#Data_tree"><![if !supportLists]><span style='color:windowtext;
     4285font-weight:normal;text-decoration:none;text-underline:none'><span
     4286style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4287</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4288none;text-underline:none'>Fourier maps</span><span style='color:windowtext;
     4289font-weight:normal;text-decoration:none;text-underline:none'> &#8211; compute
     4290Fourier maps according to the controls set at bottom of General page.<o:p></o:p></span></a></span></b></p>
     4291
     4292<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4293auto;text-indent:-.25in;mso-list:l0 level2 lfo15'><b style='mso-bidi-font-weight:
     4294normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     4295href="#Data_tree"><![if !supportLists]><span style='color:windowtext;
     4296font-weight:normal;text-decoration:none;text-underline:none'><span
     4297style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4298</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4299none;text-underline:none'>Search maps </span><span style='color:windowtext;
     4300font-weight:normal;text-decoration:none;text-underline:none'>&#8211; search the
     4301computed Fourier map. Peaks that are above &#8216;Peak cutoff&#8217; % of the
     4302maximum will be found in this procedure; they will be printed on the console
     4303and will be shown in the &#8216;<span style='mso-bookmark:Map_peaks'><span
     4304style='mso-field-code:" HYPERLINK \0022gsasII\.html\0022 "'><u><span
     4305style='color:blue'>Map peaks</span></u></span></span>&#8217; page. This page
     4306will immediately be shown and the peaks will be shown on the structure drawing
     4307for this phase as white 3-D crosses.<o:p></o:p></span></a><![if !supportNestedAnchors]><a
     4308name="Map_peaks"></a><![endif]></span></b></p>
     4309
     4310<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4311auto;text-indent:-.25in;mso-list:l0 level2 lfo15'><b style='mso-bidi-font-weight:
     4312normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     4313href="gsasII.html"><![if !supportLists]><span style='color:windowtext;
     4314font-weight:normal;text-decoration:none;text-underline:none'><span
     4315style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4316</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4317none;text-underline:none'>Charge flipping </span><span style='color:windowtext;
     4318font-weight:normal;text-decoration:none;text-underline:none'>&#8211; This
     4319performs a charge flipping <span class=SpellE><i style='mso-bidi-font-style:
    35834320normal'>ab</i></span><i style='mso-bidi-font-style:normal'> initio</i>
    35844321structure solution using the method of <span class=SpellE>Oszlanyi</span> &amp;
     
    35874324source for the reflection set and perhaps select an element for normalization
    35884325by its form factor, a resolution limit (usually 0.5A) and a charge flip
    3589 threshold (usually 0.1); these are found at the bottom of the <b
    3590 style='mso-bidi-font-weight:normal'>General</b> window. A progress bar showing
    3591 the charge flip residual is shown while the charge flip is in operation. When the
    3592 residual is no longer decreasing (be patient &#8211; it doesn&#8217;t
    3593 necessarily fall continuously), press the Cancel button to stop the charge
    3594 flipping. The resulting map will be positioned to properly place symmetry
    3595 operators (NB: depends on the quality of the resulting phases), searched for
    3596 peaks and the display shifts to <b style='mso-bidi-font-weight:normal'>Map
    3597 peaks</b> to show them.<o:p></o:p></span></p>
    3598 
    3599 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3600 auto;text-indent:-.25in;mso-list:l0 level2 lfo14'><![if !supportLists]><span
    3601 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    3602 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3603 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Clear
    3604 map </span></b><span style='mso-fareast-font-family:"Times New Roman"'>&#8211;
    3605 This clears any Fourier/charge flip map from memory; the Fourier map controls are
    3606 also cleared.<o:p></o:p></span></p>
    3607 
    3608 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo14'><![if !supportLists]><span
    3609 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    3610 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3611 style='mso-fareast-font-family:"Times New Roman"'>The items in the upper part
    3612 of the General page that can be changed are Phase name, Phase type, Space
    3613 group, unit cell parameters &amp; refine flag. These are described in turn:<u><o:p></o:p></u></span></p>
    3614 
    3615 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3616 auto;text-indent:-.25in;mso-list:l0 level2 lfo14'><![if !supportLists]><span
    3617 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3618 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3619 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Phase
    3620 name</span></b><span style='mso-fareast-font-family:"Times New Roman"'> &#8211;
    3621 this is the name assigned to this phase. It should only be changed when the
    3622 phase is initialized or imported.<u><o:p></o:p></u></span></p>
    3623 
    3624 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3625 auto;text-indent:-.25in;mso-list:l0 level2 lfo14'><![if !supportLists]><span
    3626 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3627 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3628 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Phase
    3629 type &#8211; </span></b><span style='mso-fareast-font-family:"Times New Roman"'>this
    3630 can only be set when there are no atoms in the Atoms page for this phase.
    3631 Select it when the phase is initialized.<u><o:p></o:p></u></span></p>
    3632 
    3633 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3634 auto;text-indent:-.25in;mso-list:l0 level2 lfo14'><![if !supportLists]><span
    3635 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3636 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3637 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Space
    3638 group</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    3639 &#8211; this should be set when the phase is initialized; it can be changed
    3640 later. Be careful about the impact on Atom site symmetry and multiplicity if
    3641 you do. GSAS-II will recognize any legal space group symbol using the short
    3642 Hermann-<span class=SpellE>Mauguin</span> forms; put a space between the axial
    3643 fields (e.g. &#8216;F d 3 m&#8217; not &#8216;Fd3m&#8217;). For space groups
    3644 with a choice of origin (e.g. F d 3 m), GSAS-II always uses the 2<sup>nd</sup>
    3645 setting where the center of inversion is located at the origin. The choice of
    3646 space group will set the available unit cell parameters.<u><o:p></o:p></u></span></p>
    3647 
    3648 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3649 auto;text-indent:-.25in;mso-list:l0 level2 lfo14'><![if !supportLists]><span
    3650 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    3651 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3652 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Refine
    3653 unit cell</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    3654 &#8211; set this flag to refine the unit cell parameters in a Rietveld or
    3655 Pawley refinement. The actual parameters refined are the symmetry allowed terms
    3656 (A<sub>0</sub>-A<sub>5</sub>) in the expression</span><i style='mso-bidi-font-style:
    3657 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    3658 "Times New Roman"'><br>
    3659 </span></i><!--[if gte msEquation 12]><m:oMathPara><m:oMath><m:sSup><m:sSupPr><span
     4326threshold (usually 0.1); these are found at the bottom of the </span><span
     4327style='color:windowtext;text-decoration:none;text-underline:none'>General</span><span
     4328style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4329none'> window. A progress bar showing the charge flip residual is shown while
     4330the charge flip is in operation. When the residual is no longer decreasing (be
     4331patient &#8211; it doesn&#8217;t necessarily fall continuously), press the </span><span
     4332style='color:windowtext;text-decoration:none;text-underline:none'>Cancel</span><span
     4333style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4334none'> button to stop the charge flipping. The resulting map will be positioned
     4335to properly place symmetry operators (NB: depends on the quality of the
     4336resulting phases), searched for peaks and the display shifts to </span><span
     4337style='color:windowtext;text-decoration:none;text-underline:none'>Map peaks</span><span
     4338style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4339none'> to show them.<o:p></o:p></span></a></span></b></p>
     4340
     4341<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4342auto;text-indent:-.25in;mso-list:l0 level2 lfo15'><b style='mso-bidi-font-weight:
     4343normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     4344href="gsasII.html"><![if !supportLists]><span style='color:windowtext;
     4345font-weight:normal;text-decoration:none;text-underline:none'><span
     4346style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4347</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4348none;text-underline:none'>Clear map </span><span style='color:windowtext;
     4349font-weight:normal;text-decoration:none;text-underline:none'>&#8211; This
     4350clears any Fourier/charge flip map from memory; the Fourier map controls are
     4351also cleared.<o:p></o:p></span></a></span></b></p>
     4352
     4353<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo15'><span
     4354style='mso-fareast-font-family:"Times New Roman"'><a href="gsasII.html"><![if !supportLists]><span
     4355style='color:windowtext;text-decoration:none;text-underline:none'><span
     4356style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4357</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4358none;text-underline:none'>The items in the upper part of the General page that
     4359can be changed are Phase name, Phase type, Space group, unit cell parameters
     4360&amp; refine flag. These are described in turn:</span><span style='color:windowtext'><o:p></o:p></span></a></span></p>
     4361
     4362<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4363auto;text-indent:-.25in;mso-list:l0 level2 lfo15'><b style='mso-bidi-font-weight:
     4364normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     4365href="gsasII.html"><![if !supportLists]><span style='color:windowtext;
     4366font-weight:normal;text-decoration:none;text-underline:none'><span
     4367style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4368</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4369none;text-underline:none'>Phase name</span><span style='color:windowtext;
     4370font-weight:normal;text-decoration:none;text-underline:none'> &#8211; this is
     4371the name assigned to this phase. It should only be changed when the phase is
     4372initialized or imported.</span><span style='color:windowtext;font-weight:normal'><o:p></o:p></span></a></span></b></p>
     4373
     4374<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4375auto;text-indent:-.25in;mso-list:l0 level2 lfo15'><b style='mso-bidi-font-weight:
     4376normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     4377href="gsasII.html"><![if !supportLists]><span style='color:windowtext;
     4378font-weight:normal;text-decoration:none;text-underline:none'><span
     4379style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4380</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4381none;text-underline:none'>Phase type &#8211; </span><span style='color:windowtext;
     4382font-weight:normal;text-decoration:none;text-underline:none'>this can only be set
     4383when there are no atoms in the Atoms page for this phase. Select it when the
     4384phase is initialized.</span><span style='color:windowtext;font-weight:normal'><o:p></o:p></span></a></span></b></p>
     4385
     4386<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4387auto;text-indent:-.25in;mso-list:l0 level2 lfo15'><b style='mso-bidi-font-weight:
     4388normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     4389href="gsasII.html"><![if !supportLists]><span style='color:windowtext;
     4390font-weight:normal;text-decoration:none;text-underline:none'><span
     4391style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4392</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4393none;text-underline:none'>Space group</span><span style='color:windowtext;
     4394font-weight:normal;text-decoration:none;text-underline:none'> &#8211; this
     4395should be set when the phase is initialized; it can be changed later. Be
     4396careful about the impact on Atom site symmetry and multiplicity if you do.
     4397GSAS-II will recognize any legal space group symbol using the short Hermann-<span
     4398class=SpellE>Mauguin</span> forms; put a space between the axial fields (e.g.
     4399&#8216;F d 3 m&#8217; not &#8216;Fd3m&#8217;). For space groups with a choice
     4400of origin (e.g. F d 3 m), GSAS-II always uses the 2<sup>nd</sup> setting where
     4401the center of inversion is located at the origin. The choice of space group
     4402will set the available unit cell parameters.</span><span style='color:windowtext;
     4403font-weight:normal'><o:p></o:p></span></a></span></b></p>
     4404
     4405<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4406auto;text-indent:-.25in;mso-list:l0 level2 lfo15'><b style='mso-bidi-font-weight:
     4407normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     4408href="gsasII.html"><![if !supportLists]><span style='color:windowtext;
     4409font-weight:normal;text-decoration:none;text-underline:none'><span
     4410style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4411</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4412none;text-underline:none'>Refine unit cell</span><span style='color:windowtext;
     4413font-weight:normal;text-decoration:none;text-underline:none'> &#8211; set this
     4414flag to refine the unit cell parameters in a Rietveld or Pawley refinement. The
     4415actual parameters refined are the symmetry allowed terms (A<sub>0</sub>-A<sub>5</sub>)
     4416in the expression</span><i style='mso-bidi-font-style:normal'><span
     4417style='font-family:"Cambria Math","serif";color:windowtext;font-weight:normal;
     4418text-decoration:none;text-underline:none'><br>
     4419</span></i></a></span></b><!--[if gte msEquation 12]><m:oMathPara><m:oMath><m:sSup><m:sSupPr><span
    36604420    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
    36614421    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
     
    37524512
    37534513<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3754 auto;text-indent:-.25in;mso-list:l0 level2 lfo14'><![if !supportLists]><span
    3755 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
     4514auto;text-indent:-.25in;mso-list:l0 level2 lfo15'><b style='mso-bidi-font-weight:
     4515normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     4516href="gsasII.html"><![if !supportLists]><span style='color:windowtext;
     4517font-weight:normal;text-decoration:none;text-underline:none'><span
     4518style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4519</span></span></span><![endif]><span class=GramE><span style='color:windowtext;
     4520text-decoration:none;text-underline:none'>a</span></span><span
     4521style='color:windowtext;text-decoration:none;text-underline:none'>, b, c,
     4522alpha, beta, gamma</span><span style='color:windowtext;font-weight:normal;
     4523text-decoration:none;text-underline:none'> &#8211; lattice parameters; only
     4524those permitted by the space group are shown. The <span class=GramE>volume<span
     4525style='mso-spacerun:yes'>&nbsp; </span>is</span> computed from the values
     4526entered.</span><span style='color:windowtext;font-weight:normal'><o:p></o:p></span></a></span></b></p>
     4527
     4528<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo15'><span
     4529style='mso-fareast-font-family:"Times New Roman"'><a href="gsasII.html"><![if !supportLists]><span
     4530style='color:windowtext;text-decoration:none;text-underline:none'><span
     4531style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4532</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4533none;text-underline:none'>If there are entries in the Atoms page then the
     4534Elements table is shown next on the General page; you may select the isotope
     4535(only relevant for neutron diffraction experiments). The density (just above
     4536the Elements) is computed depending on this choice, the unit cell volume and
     4537the atom fractions/site multiplicities in the entries on the Atoms page.</span><span
     4538style='color:windowtext'><o:p></o:p></span></a></span></p>
     4539
     4540<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo15'><span
     4541style='mso-fareast-font-family:"Times New Roman"'><a href="gsasII.html"><![if !supportLists]><span
     4542style='color:windowtext;text-decoration:none;text-underline:none'><span
     4543style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4544</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4545none;text-underline:none'>Next are the Pawley controls.</span><span
     4546style='color:windowtext'><o:p></o:p></span></a></span></p>
     4547
     4548<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4549auto;text-indent:-.25in;mso-list:l0 level2 lfo15'><b style='mso-bidi-font-weight:
     4550normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     4551href="gsasII.html"><![if !supportLists]><span style='color:windowtext;
     4552font-weight:normal;text-decoration:none;text-underline:none'><span
     4553style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4554</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4555none;text-underline:none'>Do Pawley refinement?</span><span style='color:windowtext;
     4556font-weight:normal;text-decoration:none;text-underline:none'> &#8211; This must
     4557be chosen to perform a Pawley refinement as opposed to a Rietveld refinement
     4558for this phase. </span><span style='color:windowtext;text-decoration:none;
     4559text-underline:none'>NB:</span><span style='color:windowtext;font-weight:normal;
     4560text-decoration:none;text-underline:none'> you probably should clear the </span><span
     4561style='color:windowtext;text-decoration:none;text-underline:none'>Histogram
     4562scale factor</span><span style='color:windowtext;font-weight:normal;text-decoration:
     4563none;text-underline:none'> refinement flag (found in </span><span
     4564style='color:windowtext;text-decoration:none;text-underline:none'>Sample
     4565parameters</span><span style='color:windowtext;font-weight:normal;text-decoration:
     4566none;text-underline:none'> for the powder data set) as it cannot be refined simultaneously
     4567with the Pawley reflection intensities.</span><span style='color:windowtext;
     4568font-weight:normal'><o:p></o:p></span></a></span></b></p>
     4569
     4570<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4571auto;text-indent:-.25in;mso-list:l0 level2 lfo15'><b style='mso-bidi-font-weight:
     4572normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     4573href="gsasII.html"><![if !supportLists]><span style='color:windowtext;
     4574font-weight:normal;text-decoration:none;text-underline:none'><span
     4575style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4576</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4577none;text-underline:none'>Pawley <span class=SpellE>dmin</span></span><span
     4578style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4579none'> &#8211; This is the minimum d-spacing to be used in a Pawley refinement.
     4580</span><span style='color:windowtext;text-decoration:none;text-underline:none'>NB:</span><span
     4581style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4582none'> be sure to set this to match the minimum d-spacing indicated by the
     4583powder pattern limits (see </span><span style='color:windowtext;text-decoration:
     4584none;text-underline:none'>Limits</span><span style='color:windowtext;
     4585font-weight:normal;text-decoration:none;text-underline:none'> for the powder
     4586data set).</span><span style='color:windowtext;font-weight:normal'><o:p></o:p></span></a></span></b></p>
     4587
     4588<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4589auto;text-indent:-.25in;mso-list:l0 level2 lfo15'><b style='mso-bidi-font-weight:
     4590normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     4591href="gsasII.html"><![if !supportLists]><span style='color:windowtext;
     4592font-weight:normal;text-decoration:none;text-underline:none'><span
     4593style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4594</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4595none;text-underline:none'>Pawley neg. wt.</span><span style='color:windowtext;
     4596font-weight:normal;text-decoration:none;text-underline:none'> &#8211; This is
     4597the weight for a penalty function applied during a Pawley refinement on
     4598resulting negative intensities. Use with caution; initially try very small
     4599values (e.g. 10<sup>-8</sup>). A value of zero means no penalty is applied.<o:p></o:p></span></a></span></b></p>
     4600
     4601<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo15'><span
     4602style='mso-fareast-font-family:"Times New Roman"'><a href="gsasII.html"><![if !supportLists]><span
     4603style='color:windowtext;text-decoration:none;text-underline:none'><span
     4604style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4605</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4606none;text-underline:none'>Fourier map controls are shown next on the General
     4607page. A completed Rietveld or Pawley refinement is required before a Fourier
     4608map can be computed. Select the desired type of map, the source of the
     4609reflection set and the map resolution desired. The peak cutoff is defined as a
     4610percentage of the maximum and defines the lowest level considered in the peak
     4611search.</span><span style='color:windowtext'><o:p></o:p></span></a></span></p>
     4612
     4613<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo15'><span
     4614style='mso-fareast-font-family:"Times New Roman"'><a href="gsasII.html"><![if !supportLists]><span
     4615style='color:windowtext;text-decoration:none;text-underline:none'><span
     4616style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4617</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4618none;text-underline:none'>Charge flip controls are below the Fourier map
     4619controls.<o:p></o:p></span></a></span></p>
     4620
     4621<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4622auto;text-indent:-.25in;mso-list:l0 level2 lfo15'><b style='mso-bidi-font-weight:
     4623normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     4624href="gsasII.html"><![if !supportLists]><span style='color:windowtext;
     4625font-weight:normal;text-decoration:none;text-underline:none'><span
     4626style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4627</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4628none;text-underline:none'>Reflection set from</span><span style='color:windowtext;
     4629font-weight:normal;text-decoration:none;text-underline:none'> &#8211; This is
     4630the source of structure factors to be used in a charge flip calculation. These
     4631may be either a single crystal data set, or structure factors extracted from a
     4632powder pattern via a Pawley refinement or a Rietveld refinement.<o:p></o:p></span></a></span></b></p>
     4633
     4634<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4635auto;text-indent:-.25in;mso-list:l0 level2 lfo15'><b style='mso-bidi-font-weight:
     4636normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     4637href="gsasII.html"><![if !supportLists]><span style='color:windowtext;
     4638font-weight:normal;text-decoration:none;text-underline:none'><span
     4639style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4640</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4641none;text-underline:none'>Normalizing element </span><span style='color:windowtext;
     4642font-weight:normal;text-decoration:none;text-underline:none'>&#8211; This is an
     4643element form factor chosen to normalize the structure factors before charge
     4644flipping. </span><span style='color:windowtext;text-decoration:none;text-underline:
     4645none'>None</span><span style='color:windowtext;font-weight:normal;text-decoration:
     4646none;text-underline:none'> (the default) can be selected from the lower right
     4647of the Periodic Table display shown when this is selected.<o:p></o:p></span></a></span></b></p>
     4648
     4649<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4650auto;text-indent:-.25in;mso-list:l0 level2 lfo15'><b style='mso-bidi-font-weight:
     4651normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     4652href="gsasII.html"><![if !supportLists]><span style='color:windowtext;
     4653font-weight:normal;text-decoration:none;text-underline:none'><span
     4654style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4655</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4656none;text-underline:none'>Resolution </span><span style='color:windowtext;
     4657font-weight:normal;text-decoration:none;text-underline:none'>&#8211; This is
     4658the resolution of the charge flip map; default is 0.5A. The set of reflections
     4659is expanded to a full sphere and zero filled to this resolution limit; this
     4660suite of reflections is then used for charge flipping.<o:p></o:p></span></a></span></b></p>
     4661
     4662<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
     4663text-indent:-.25in;mso-list:l0 level2 lfo15'><b style='mso-bidi-font-weight:
     4664normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     4665href="gsasII.html"><![if !supportLists]><span style='color:windowtext;
     4666font-weight:normal;text-decoration:none;text-underline:none'><span
     4667style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4668</span></span></span><![endif]><span class=GramE><span style='color:windowtext;
     4669text-decoration:none;text-underline:none'>k-Factor</span></span><span
     4670style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4671none'> &#8211; This is the threshold on the density map, all densities below
     4672this are charge flipped.<o:p></o:p></span></a></span></b></p>
     4673
     4674<h4><a name=Data></a><u><span style='mso-fareast-font-family:"Times New Roman"'><a
     4675href="gsasII.html"><span style='color:#4F81BD;mso-themecolor:accent1'>Data </span><span
     4676style='color:#4F81BD;mso-themecolor:accent1;text-decoration:none;text-underline:
     4677none'>sets</span><span style='color:#4F81BD;mso-themecolor:accent1'><o:p></o:p></span></a></span></u></h4>
     4678
     4679<p class=MsoNormal><a href="gsasII.html"><span style='color:windowtext;
     4680text-decoration:none;text-underline:none'><o:p>&nbsp;</o:p></span></a></p>
     4681
     4682<h5><span style='mso-fareast-font-family:"Times New Roman"'><a
     4683href="gsasII.html"><span style='color:#4F4FFF;text-decoration:none;text-underline:
     4684none'>What can I do here?</span><i style='mso-bidi-font-style:normal'><span
     4685style='font-family:"Cambria Math","serif";color:#4F4FFF;text-decoration:none;
     4686text-underline:none'><br style='mso-special-character:line-break'>
     4687<![if !supportLineBreakNewLine]><br style='mso-special-character:line-break'>
     4688<![endif]></span></i><span style='color:#4F4FFF;text-decoration:none;
     4689text-underline:none'><o:p></o:p></span></a></span></h5>
     4690
     4691<h5><span style='mso-fareast-font-family:"Times New Roman"'><a
     4692href="gsasII.html"><span style='color:#4F4FFF;text-decoration:none;text-underline:
     4693none'><o:p>&nbsp;</o:p></span></a></span></h5>
     4694
     4695<h4><a name=Atoms></a><u><a href="gsasII.html"><span style='color:#4F81BD;
     4696mso-themecolor:accent1'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Atoms\0022 \\t \0022_self\0022 "'><span
     4697style='color:blue'>Atoms</span></span><o:p></o:p></span></a></u></h4>
     4698
     4699<p class=MsoNormal><a href="#Atoms" target="_self"><span style='color:windowtext;
     4700text-decoration:none;text-underline:none'>This is the table of parameters for
     4701the atoms in this crystal structure model. The menu controls allow manipulation
     4702of the values, refinement flags as well as initiate calculations of geometrical
     4703values (distances &amp; angles) among the atoms.</span></a></p>
     4704
     4705<h5><span style='mso-fareast-font-family:"Times New Roman"'><a href="#Atoms"
     4706target="_self"><span style='color:#4F4FFF;text-decoration:none;text-underline:
     4707none'>What can I do here?<o:p></o:p></span></a></span></h5>
     4708
     4709<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo16'><b
     4710style='mso-bidi-font-weight:normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     4711style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     4712normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>1.<span
     4713style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4714style='color:windowtext;text-decoration:none;text-underline:none'>Atom</span><span
     4715style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     4716none;text-underline:none'> selection from table</span><span style='mso-fareast-font-family:
     4717"Times New Roman";color:windowtext;font-weight:normal;text-decoration:none;
     4718text-underline:none'> - These are controlled by the mouse and the
     4719Shift/Ctrl/Alt keys:<o:p></o:p></span></a></b></p>
     4720
     4721<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4722auto;text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     4723normal'><span style='mso-fareast-font-family:"Times New Roman"'><a href="#Atoms"
     4724target="_self"><![if !supportLists]><span style='color:windowtext;font-weight:
     4725normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>a.<span
    37564726style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3757 class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
    3758 "Times New Roman"'>a</span></b></span><b style='mso-bidi-font-weight:normal'><span
    3759 style='mso-fareast-font-family:"Times New Roman"'>, b, c, alpha, beta, gamma</span></b><span
    3760 style='mso-fareast-font-family:"Times New Roman"'> &#8211; lattice parameters;
    3761 only those permitted by the space group are shown. The <span class=GramE>volume
    3762 <span style='mso-spacerun:yes'>&nbsp;</span>is</span> computed from the values
    3763 entered.<u><o:p></o:p></u></span></p>
    3764 
    3765 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo14'><![if !supportLists]><span
    3766 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    3767 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3768 style='mso-fareast-font-family:"Times New Roman"'>If there are entries in the
    3769 Atoms page then the Elements table is shown next on the General page; you may
    3770 select the isotope (only relevant for neutron diffraction experiments). The
    3771 density (just above the Elements) is computed depending on this choice, the
    3772 unit cell volume and the atom fractions/site multiplicities in the entries on
    3773 the Atoms page.<u><o:p></o:p></u></span></p>
    3774 
    3775 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo14'><![if !supportLists]><span
    3776 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    3777 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3778 style='mso-fareast-font-family:"Times New Roman"'>Next are the Pawley controls.<u><o:p></o:p></u></span></p>
    3779 
    3780 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3781 auto;text-indent:-.25in;mso-list:l0 level2 lfo14'><![if !supportLists]><span
    3782 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3783 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3784 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Do
    3785 Pawley refinement?</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    3786 &#8211; This must be chosen to perform a Pawley refinement as opposed to a
    3787 Rietveld refinement for this phase. <b style='mso-bidi-font-weight:normal'>NB:</b>
    3788 you probably should clear the <b style='mso-bidi-font-weight:normal'>Histogram
    3789 scale factor</b> refinement flag (found in <b style='mso-bidi-font-weight:normal'>Sample
    3790 parameters</b> for the powder data set) as it cannot be refined simultaneously
    3791 with the Pawley reflection intensities.<u><o:p></o:p></u></span></p>
    3792 
    3793 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3794 auto;text-indent:-.25in;mso-list:l0 level2 lfo14'><![if !supportLists]><span
    3795 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3796 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3797 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Pawley
    3798 <span class=SpellE>dmin</span></span></b><span style='mso-fareast-font-family:
    3799 "Times New Roman"'> &#8211; This is the minimum d-spacing to be used in a
    3800 Pawley refinement. <b style='mso-bidi-font-weight:normal'>NB:</b> be sure to
    3801 set this to match the minimum d-spacing indicated by the powder pattern limits
    3802 (see <b style='mso-bidi-font-weight:normal'>Limits</b> for the powder data
    3803 set).<u><o:p></o:p></u></span></p>
    3804 
    3805 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3806 auto;text-indent:-.25in;mso-list:l0 level2 lfo14'><![if !supportLists]><span
    3807 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3808 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3809 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Pawley
    3810 neg. wt.</span></b><span style='mso-fareast-font-family:"Times New Roman"'> &#8211;
    3811 This is the weight for a penalty function applied during a Pawley refinement on
    3812 resulting negative intensities. Use with caution; initially try very small
    3813 values (e.g. 10<sup>-8</sup>). A value of zero means no penalty is applied.<o:p></o:p></span></p>
    3814 
    3815 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo14'><![if !supportLists]><span
    3816 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    3817 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3818 style='mso-fareast-font-family:"Times New Roman"'>Fourier map controls are
    3819 shown next on the General page. A completed Rietveld or Pawley refinement is
    3820 required before a Fourier map can be computed. Select the desired type of map,
    3821 the source of the reflection set and the map resolution desired. The peak
    3822 cutoff is defined as a percentage of the maximum and defines the lowest level
    3823 considered in the peak search.<u><o:p></o:p></u></span></p>
    3824 
    3825 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo14'><![if !supportLists]><span
    3826 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    3827 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3828 style='mso-fareast-font-family:"Times New Roman"'>Charge flip controls are at the
    3829 bottom of the General page.<o:p></o:p></span></p>
    3830 
    3831 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3832 auto;text-indent:-.25in;mso-list:l0 level2 lfo14'><![if !supportLists]><span
    3833 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3834 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3835 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Reflection
    3836 set from</span></b><span style='mso-fareast-font-family:"Times New Roman"'> &#8211;
    3837 This is the source of structure factors to be used in a charge flip
    3838 calculation. These may be either a single crystal data set, or structure
    3839 factors extracted from a powder pattern via a Pawley refinement or a Rietveld
    3840 refinement.<o:p></o:p></span></p>
    3841 
    3842 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3843 auto;text-indent:-.25in;mso-list:l0 level2 lfo14'><![if !supportLists]><span
    3844 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3845 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3846 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Normalizing
    3847 element </span></b><span style='mso-fareast-font-family:"Times New Roman"'>&#8211;
    3848 This is an element form factor chosen to normalize the structure factors before
    3849 charge flipping. <b style='mso-bidi-font-weight:normal'>None</b> (the default)
    3850 can be selected from the lower right of the Periodic Table display shown when
    3851 this is selected.<o:p></o:p></span></p>
    3852 
    3853 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3854 auto;text-indent:-.25in;mso-list:l0 level2 lfo14'><![if !supportLists]><span
    3855 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3856 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3857 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Resolution
    3858 </span></b><span style='mso-fareast-font-family:"Times New Roman"'>&#8211; This
    3859 is the resolution of the charge flip map; default is 0.5A. The set of
    3860 reflections is expanded to a full sphere and zero filled to this resolution
    3861 limit; this suite of reflections is then used for charge flipping.<o:p></o:p></span></p>
     4727style='color:windowtext;text-decoration:none;text-underline:none'>Left Mouse
     4728Button (LMB)</span><span style='color:windowtext;font-weight:normal;text-decoration:
     4729none;text-underline:none'> &#8211; on a row number selects the atom.<o:p></o:p></span></a></span></b></p>
     4730
     4731<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4732auto;text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     4733normal'><span style='mso-fareast-font-family:"Times New Roman"'><a href="#Atoms"
     4734target="_self"><![if !supportLists]><span style='color:windowtext;font-weight:
     4735normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>b.<span
     4736style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4737style='color:windowtext;text-decoration:none;text-underline:none'>Shift LMB</span><span
     4738style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4739none'> &#8211; on a row number selects all atoms from last selection to the selected
     4740row (or top is none previously selected).<o:p></o:p></span></a></span></b></p>
     4741
     4742<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4743auto;text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     4744normal'><span style='mso-fareast-font-family:"Times New Roman"'><a href="#Atoms"
     4745target="_self"><![if !supportLists]><span style='color:windowtext;font-weight:
     4746normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>c.<span
     4747style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4748style='color:windowtext;text-decoration:none;text-underline:none'>Ctrl LMB</span><span
     4749style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4750none'> &#8211; on a row number selects/deselects the atom.<o:p></o:p></span></a></span></b></p>
     4751
     4752<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4753auto;text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     4754normal'><span style='mso-fareast-font-family:"Times New Roman"'><a href="#Atoms"
     4755target="_self"><![if !supportLists]><span style='color:windowtext;font-weight:
     4756normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>d.<span
     4757style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4758style='color:windowtext;text-decoration:none;text-underline:none'>Alt LMB</span><span
     4759style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4760none'> &#8211; on a row number selects that atom for moving; the status line at
     4761bottom of window will show name of atom selected. Use </span><span
     4762style='color:windowtext;text-decoration:none;text-underline:none'>Alt LMB</span><span
     4763style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4764none'> again to select a target row for this atom; insertion will be before
     4765this row and the table will be updated to show the change. NB: the </span><span
     4766style='color:windowtext;text-decoration:none;text-underline:none'>Draw Atoms</span><span
     4767style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4768none'> list is not updated by this change.<o:p></o:p></span></a></span></b></p>
     4769
     4770<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo16'><b
     4771style='mso-bidi-font-weight:normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     4772style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     4773normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>2.<span
     4774style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4775style='color:windowtext;text-decoration:none;text-underline:none'>Double left
     4776click a Type column heading</span><span style='color:windowtext;font-weight:
     4777normal;text-decoration:none;text-underline:none'>: a dialog box is shown that
     4778allows you to select all atoms with that type. </span><span style='mso-fareast-font-family:
     4779"Times New Roman";color:windowtext;font-weight:normal;text-decoration:none;
     4780text-underline:none'><o:p></o:p></span></a></b></p>
     4781
     4782<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo16'><b
     4783style='mso-bidi-font-weight:normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     4784style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     4785normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>3.<span
     4786style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4787style='color:windowtext;text-decoration:none;text-underline:none'>Double click
     4788a refine or I/A column heading</span><span style='mso-fareast-font-family:"Times New Roman";
     4789color:windowtext;font-weight:normal;text-decoration:none;text-underline:none'>:
     4790a dialog box will be shown with choices to be applied to every atom in the
     4791list.<o:p></o:p></span></a></b></p>
     4792
     4793<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo16'><b
     4794style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     4795href="#Atoms" target="_self"><![if !supportLists]><span style='color:windowtext;
     4796font-weight:normal;text-decoration:none;text-underline:none'><span
     4797style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4798</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     4799none;text-underline:none'>Atom data item editing tools</span><span
     4800style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4801none'> &#8211; These are controlled by the mouse (</span><span
     4802style='color:windowtext;text-decoration:none;text-underline:none'>Alt</span><span
     4803style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4804none'> ignored, </span><span style='color:windowtext;text-decoration:none;
     4805text-underline:none'>Shift</span><span style='color:windowtext;font-weight:
     4806normal;text-decoration:none;text-underline:none'> &amp; </span><span
     4807style='color:windowtext;text-decoration:none;text-underline:none'>Ctrl</span><span
     4808style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4809none'> allow selection of multiple cells but no use is made of them). An
     4810individual data item can be cup/pasted anywhere including from/to another
     4811document. Bad entries are rejected. If any entry is changed, press </span><span
     4812style='color:windowtext;text-decoration:none;text-underline:none'>Enter</span><span
     4813style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4814none'> key or select another atom entry to apply the change.<o:p></o:p></span></a></span></b></p>
     4815
     4816<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4817auto;text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     4818normal'><span style='mso-fareast-font-family:"Times New Roman"'><a href="#Atoms"
     4819target="_self"><![if !supportLists]><span style='color:windowtext;font-weight:
     4820normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>a.<span
     4821style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4822style='color:windowtext;text-decoration:none;text-underline:none'>Name</span><span
     4823style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4824none'> &#8211; can change to any text string. <o:p></o:p></span></a></span></b></p>
     4825
     4826<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4827auto;text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     4828normal'><span style='mso-fareast-font-family:"Times New Roman"'><a href="#Atoms"
     4829target="_self"><![if !supportLists]><span style='color:windowtext;font-weight:
     4830normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>b.<span
     4831style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4832style='color:windowtext;text-decoration:none;text-underline:none'>Type</span><span
     4833style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4834none'> &#8211; causes a popup display of the Periodic Table of the elements;
     4835select the element/valence desired; the atom will be renamed as well.<o:p></o:p></span></a></span></b></p>
     4836
     4837<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4838auto;text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     4839normal'><span style='mso-fareast-font-family:"Times New Roman"'><a href="#Atoms"
     4840target="_self"><![if !supportLists]><span style='color:windowtext;font-weight:
     4841normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>c.<span
     4842style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4843class=GramE><span style='color:windowtext;text-decoration:none;text-underline:
     4844none'>refine</span></span><span style='color:windowtext;font-weight:normal;
     4845text-decoration:none;text-underline:none'> &#8211; shows a <span class=SpellE>pulldown</span>
     4846of allowed refinement flag choices to be shown; select one (top entry is blank
     4847for no refinement).<o:p></o:p></span></a></span></b></p>
     4848
     4849<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4850auto;text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     4851normal'><span style='mso-fareast-font-family:"Times New Roman"'><a href="#Atoms"
     4852target="_self"><![if !supportLists]><span style='color:windowtext;font-weight:
     4853normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>d.<span
     4854style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4855class=SpellE><span class=GramE><span style='color:windowtext;text-decoration:
     4856none;text-underline:none'>x,</span></span><span style='color:windowtext;
     4857text-decoration:none;text-underline:none'>y,z</span></span><span
     4858style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4859none'> &#8211; change atom coordinate. Fractions (e.g. 1/3, 1/4) are allowed.<o:p></o:p></span></a></span></b></p>
     4860
     4861<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4862auto;text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     4863normal'><span style='mso-fareast-font-family:"Times New Roman"'><a href="#Atoms"
     4864target="_self"><![if !supportLists]><span style='color:windowtext;font-weight:
     4865normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>e.<span
     4866style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4867class=SpellE><span class=GramE><span style='color:windowtext;text-decoration:
     4868none;text-underline:none'>frac,</span></span><span style='color:windowtext;
     4869text-decoration:none;text-underline:none'>Uiso,Uij</span></span><span
     4870style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4871none'> &#8211; change these values; numeric entry only.<o:p></o:p></span></a></span></b></p>
     4872
     4873<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4874auto;text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     4875normal'><span style='mso-fareast-font-family:"Times New Roman"'><a href="#Atoms"
     4876target="_self"><![if !supportLists]><span style='color:windowtext;font-weight:
     4877normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>f.<span
     4878style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4879style='color:windowtext;text-decoration:none;text-underline:none'>I/A</span><span
     4880style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4881none'> &#8211; select one of </span><span class=GramE><span style='color:windowtext;
     4882text-decoration:none;text-underline:none'>I</span><span style='color:windowtext;
     4883font-weight:normal;text-decoration:none;text-underline:none'>(</span></span><span
     4884class=SpellE><span style='color:windowtext;font-weight:normal;text-decoration:
     4885none;text-underline:none'>sotropic</span></span><span style='color:windowtext;
     4886font-weight:normal;text-decoration:none;text-underline:none'>) or </span><span
     4887style='color:windowtext;text-decoration:none;text-underline:none'>A</span><span
     4888style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4889none'>(<span class=SpellE>nisotropic</span>); the </span><span class=SpellE><span
     4890style='color:windowtext;text-decoration:none;text-underline:none'>Uiso</span></span><span
     4891style='color:windowtext;text-decoration:none;text-underline:none'>/<span
     4892class=SpellE>Uij</span></span><span style='color:windowtext;font-weight:normal;
     4893text-decoration:none;text-underline:none'> entries will change appropriately. <o:p></o:p></span></a></span></b></p>
     4894
     4895<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo16'><a
     4896name=Texture></a><a name="Draw_Options"></a><a href="#Atoms" target="_self"><![if !supportLists]><span
     4897style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     4898none;text-underline:none'><span style='mso-list:Ignore'>5.<span
     4899style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4900style='color:windowtext;text-decoration:none;text-underline:none'>Menu &#8216;<b
     4901style='mso-bidi-font-weight:normal'>Edit&#8217; - </b>The edit menu shows
     4902operations that can be performed on your selected atoms. You must select one or
     4903more atoms before using many of the menu items.</span></a></p>
     4904
     4905<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4906auto;text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     4907normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     4908style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     4909normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>a.<span
     4910style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4911style='color:windowtext;text-decoration:none;text-underline:none'>Append atom</span><span
     4912style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4913none'> &#8211; add an H atom (name= <span class=SpellE>Unk</span>) at 0<span
     4914class=GramE>,0,0</span> to the end of the atom table, it is also drawn as an H
     4915atom in the structure plot.</span></a></b></p>
     4916
     4917<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4918auto;text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     4919normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     4920style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     4921normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>b.<span
     4922style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4923style='color:windowtext;text-decoration:none;text-underline:none'>Append view
     4924point</span><span style='color:windowtext;font-weight:normal;text-decoration:
     4925none;text-underline:none'> &#8211; add an H atom (name= <span class=SpellE>Unk</span>)
     4926to the end of the atom table with coordinates matching the location of the view
     4927point, it is drawn as an H atom in the structure plot</span></a></b></p>
     4928
     4929<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4930auto;text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     4931normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     4932style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     4933normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>c.<span
     4934style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4935style='color:windowtext;text-decoration:none;text-underline:none'>Insert atom</span><span
     4936style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4937none'> &#8211; insert an H atom (name= <span class=SpellE>Unk</span>) at 0<span
     4938class=GramE>,0,0</span> before the selected atom, it is also drawn as an H atom
     4939in the structure plot.</span></a></b></p>
     4940
     4941<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4942auto;text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     4943normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     4944style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     4945normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>d.<span
     4946style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4947style='color:windowtext;text-decoration:none;text-underline:none'>Insert view
     4948point</span><span style='color:windowtext;font-weight:normal;text-decoration:
     4949none;text-underline:none'> &#8211; insert an H atom (name= <span class=SpellE>Unk</span>)
     4950before the selected atom with coordinates matching the location of the view
     4951point, it is also drawn as an H atom in the structure plot.</span></a></b></p>
     4952
     4953<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4954auto;text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     4955normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     4956style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     4957normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>e.<span
     4958style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4959style='color:windowtext;text-decoration:none;text-underline:none'>Delete atom</span><span
     4960style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4961none'> &#8211; selected atoms will be deleted from the atom <span class=GramE>list,</span>
     4962they should also vanish from the structure drawing.</span></a></b></p>
     4963
     4964<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4965auto;text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     4966normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     4967style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     4968normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>f.<span
     4969style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4970style='color:windowtext;text-decoration:none;text-underline:none'>Set atom
     4971refinement flags</span><span style='color:windowtext;font-weight:normal;
     4972text-decoration:none;text-underline:none'> &#8211; A popup dialog box appears;
     4973select refinement flags to apply to all selected atoms.</span></a></b></p>
     4974
     4975<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     4976auto;text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     4977normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     4978style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     4979normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>g.<span
     4980style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4981style='color:windowtext;text-decoration:none;text-underline:none'>Modify atom
     4982parameters</span><span style='color:windowtext;font-weight:normal;text-decoration:
     4983none;text-underline:none'> &#8211; A popup dialog box appears with a list of
     4984atom parameter names; select one to apply to all atoms. </span><span
     4985style='color:windowtext;text-decoration:none;text-underline:none'>Name</span><span
     4986style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     4987none'> will rename selected atoms according to position in table (e.g. <span
     4988class=GramE>Na(</span>1) for Na atom as 1<sup>st</sup> atom in list in row
     4989&#8216;0&#8217;). </span><span style='color:windowtext;text-decoration:none;
     4990text-underline:none'>Type</span><span style='color:windowtext;font-weight:normal;
     4991text-decoration:none;text-underline:none'> will give periodic table popup;
     4992selected element valence will be used for all selected atoms and atoms names
     4993will be changed. </span><span style='color:windowtext;text-decoration:none;
     4994text-underline:none'>I/A</span><span style='color:windowtext;font-weight:normal;
     4995text-decoration:none;text-underline:none'> will give popup with choices to be
     4996used for all selected atoms. </span><span class=SpellE><span class=GramE><span
     4997style='color:windowtext;text-decoration:none;text-underline:none'>x,</span></span><span
     4998style='color:windowtext;text-decoration:none;text-underline:none'>y,z</span></span><span
     4999style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     5000none'> will give popup for shift to be applied to the parameter for all
     5001selected atoms. </span><span class=SpellE><span style='color:windowtext;
     5002text-decoration:none;text-underline:none'>Uiso</span></span><span
     5003style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     5004none'> and </span><span class=SpellE><span style='color:windowtext;text-decoration:
     5005none;text-underline:none'>frac</span></span><span style='color:windowtext;
     5006font-weight:normal;text-decoration:none;text-underline:none'> will give popup
     5007for new value to be used for all selected atoms. </span></a></b></p>
     5008
     5009<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5010auto;text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     5011normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5012style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5013normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>h.<span
     5014style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5015style='color:windowtext;text-decoration:none;text-underline:none'>Transform
     5016atoms</span><span style='color:windowtext;font-weight:normal;text-decoration:
     5017none;text-underline:none'> &#8211; A popup dialog box appears; select space
     5018group operator/unit cell translation to apply to the selected atoms. You can
     5019optionally force the result to be within the unit cell and optionally generate
     5020a new set of atom positions.</span></a></b></p>
     5021
     5022<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5023auto;text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     5024normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5025style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5026normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>i.<span
     5027style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5028</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     5029none;text-underline:none'>Reload draw atoms</span><span style='color:windowtext;
     5030font-weight:normal;text-decoration:none;text-underline:none'> &#8211; </span></a></b></p>
     5031
     5032<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo16'><a
     5033href="#Atoms" target="_self"><![if !supportLists]><span style='mso-fareast-font-family:
     5034"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     5035style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5036</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     5037none;text-underline:none'>Menu<b style='mso-bidi-font-weight:normal'>
     5038&#8216;Compute&#8217; &#8211; </b></span></a></p>
    38625039
    38635040<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    3864 text-indent:-.25in;mso-list:l0 level2 lfo14'><![if !supportLists]><span
    3865 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    3866 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3867 class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
    3868 "Times New Roman"'>k-Factor</span></b></span><span style='mso-fareast-font-family:
    3869 "Times New Roman"'> &#8211; This is the threshold on the density map, all
    3870 densities below this are charge flipped.<o:p></o:p></span></p>
    3871 
    3872 <h4><a name=Data></a><u><span style='mso-fareast-font-family:"Times New Roman"'>Data
    3873 </span></u><span style='mso-fareast-font-family:"Times New Roman"'>sets<u><o:p></o:p></u></span></h4>
    3874 
    3875 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    3876 
    3877 <h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?</span><i
    3878 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
    3879 mso-fareast-font-family:"Times New Roman"'><br style='mso-special-character:
    3880 line-break'>
    3881 <![if !supportLineBreakNewLine]><br style='mso-special-character:line-break'>
    3882 <![endif]></span></i><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h5>
    3883 
    3884 <h5><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></h5>
    3885 
    3886 <h4><a name=Atoms></a><u><a href="#Atoms" target="_self">Atoms</a><o:p></o:p></u></h4>
    3887 
    3888 <p class=MsoNormal>This is the table of parameters for the atoms in this
    3889 crystal structure model. The menu controls allow manipulation of the values,
    3890 refinement flags as well as initiate calculations of geometrical values
    3891 (distances &amp; angles) among the atoms.</p>
    3892 
    3893 <h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
    3894 
    3895 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo28'><![if !supportLists]><span
    3896 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3897 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3898 style='mso-bidi-font-weight:normal'>Atom</b><b style='mso-bidi-font-weight:
    3899 normal'><span style='mso-fareast-font-family:"Times New Roman"'> selection from
    3900 table</span></b><span style='mso-fareast-font-family:"Times New Roman"'> -
    3901 These are controlled by the mouse and the Shift/Ctrl/Alt keys:<o:p></o:p></span></p>
    3902 
    3903 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3904 auto;text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    3905 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3906 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3907 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Left
    3908 Mouse Button (LMB)</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    3909 &#8211; on a row number selects the atom.<o:p></o:p></span></p>
    3910 
    3911 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3912 auto;text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    3913 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3914 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3915 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Shift
    3916 LMB</span></b><span style='mso-fareast-font-family:"Times New Roman"'> &#8211;
    3917 on a row number selects all atoms from last selection to the selected row (or
    3918 top is none previously selected).<o:p></o:p></span></p>
    3919 
    3920 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3921 auto;text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    3922 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3923 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3924 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Ctrl
    3925 LMB</span></b><span style='mso-fareast-font-family:"Times New Roman"'> &#8211;
    3926 on a row number selects/deselects the atom.<o:p></o:p></span></p>
    3927 
    3928 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3929 auto;text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    3930 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    3931 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3932 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Alt
    3933 LMB</span></b><span style='mso-fareast-font-family:"Times New Roman"'> &#8211;
    3934 on a row number selects that atom for moving; the status line at bottom of
    3935 window will show name of atom selected. Use <b style='mso-bidi-font-weight:
    3936 normal'>Alt LMB</b> again to select a target row for this atom; insertion will
    3937 be before this row and the table will be updated to show the change. NB: the <b
    3938 style='mso-bidi-font-weight:normal'>Draw Atoms</b> list is not updated by this
    3939 change.<o:p></o:p></span></p>
    3940 
    3941 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo28'><![if !supportLists]><span
    3942 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    3943 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3944 style='mso-bidi-font-weight:normal'>Double left click a Type column heading</b>:
    3945 a dialog box is shown that allows you to select all atoms with that type. <span
    3946 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    3947 
    3948 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo28'><![if !supportLists]><span
    3949 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    3950 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3951 style='mso-bidi-font-weight:normal'>Double click a refine or I/A column heading</b><span
    3952 style='mso-fareast-font-family:"Times New Roman"'>: a dialog box will be shown
    3953 with choices to be applied to every atom in the list.<o:p></o:p></span></p>
    3954 
    3955 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo28'><![if !supportLists]><span
    3956 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    3957 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3958 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Atom
    3959 data item editing tools</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    3960 &#8211; These are controlled by the mouse (<b style='mso-bidi-font-weight:normal'>Alt</b>
    3961 ignored, <b style='mso-bidi-font-weight:normal'>Shift</b> &amp; <b
    3962 style='mso-bidi-font-weight:normal'>Ctrl</b> allow selection of multiple cells
    3963 but no use is made of them). An individual data item can be cup/pasted anywhere
    3964 including from/to another document. Bad entries are rejected. If any entry is
    3965 changed, press <b style='mso-bidi-font-weight:normal'>Enter</b> key or select
    3966 another atom entry to apply the change.<o:p></o:p></span></p>
    3967 
    3968 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3969 auto;text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    3970 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3971 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3972 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Name</span></b><span
    3973 style='mso-fareast-font-family:"Times New Roman"'> &#8211; can change to any
    3974 text string. <o:p></o:p></span></p>
    3975 
    3976 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3977 auto;text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    3978 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3979 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3980 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Type</span></b><span
    3981 style='mso-fareast-font-family:"Times New Roman"'> &#8211; causes a popup
    3982 display of the Periodic Table of the elements; select the element/valence
    3983 desired; the atom will be renamed as well.<o:p></o:p></span></p>
    3984 
    3985 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3986 auto;text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    3987 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
     5041text-indent:-.25in;mso-list:l2 level2 lfo16'><b style='mso-bidi-font-weight:
     5042normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5043style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5044normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>a.<span
    39885045style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3989 class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
    3990 "Times New Roman"'>refine</span></b></span><span style='mso-fareast-font-family:
    3991 "Times New Roman"'> &#8211; shows a <span class=SpellE>pulldown</span> of
    3992 allowed refinement flag choices to be shown; select one (top entry is blank for
    3993 no refinement).<o:p></o:p></span></p>
    3994 
    3995 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3996 auto;text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    3997 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    3998 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3999 class=SpellE><span class=GramE><b style='mso-bidi-font-weight:normal'><span
    4000 style='mso-fareast-font-family:"Times New Roman"'>x,</span></b></span><b
    4001 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>y,z</span></b></span><span
    4002 style='mso-fareast-font-family:"Times New Roman"'> &#8211; change atom
    4003 coordinate. Fractions (e.g. 1/3, 1/4) are allowed.<o:p></o:p></span></p>
    4004 
    4005 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4006 auto;text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    4007 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
     5046style='color:windowtext;text-decoration:none;text-underline:none'>Distances
     5047&amp; Angles &#8211; </span><span style='color:windowtext;font-weight:normal;
     5048text-decoration:none;text-underline:none'>compute distances and angles with <span
     5049class=SpellE>esds</span> (if possible) for selected atoms. A popup dialog box
     5050will appear with distance angle controls. NB: if atoms have been added or their
     5051type changed, you may need to do a </span><span style='color:windowtext;
     5052text-decoration:none;text-underline:none'>Reset</span><span style='color:windowtext;
     5053font-weight:normal;text-decoration:none;text-underline:none'> of this dialog
     5054box before proceeding.</span></a></b></p>
     5055
     5056<h4><u><a href="#Atoms" target="_self"><span style='color:#4F81BD;mso-themecolor:
     5057accent1'>Draw Options</span></a></u></h4>
     5058
     5059<h5><span style='mso-fareast-font-family:"Times New Roman"'><a href="#Atoms"
     5060target="_self"><span style='color:#4F4FFF;text-decoration:none;text-underline:
     5061none'>What can I do here?<o:p></o:p></span></a></span></h5>
     5062
     5063<h4><a name="Draw_Atoms"></a><u><a href="#Atoms" target="_self"><span
     5064style='color:#4F81BD;mso-themecolor:accent1'>Draw Atoms<o:p></o:p></span></a></u></h4>
     5065
     5066<p class=MsoNormal><a href="#Atoms" target="_self"><span style='color:windowtext;
     5067text-decoration:none;text-underline:none'>This gives a list of the atoms and
     5068bonds that are to be rendered as lines, van der Waals radii balls, sticks,
     5069balls &amp; sticks, ellipsoids &amp; sticks or <span class=SpellE>polyhedra</span>.
     5070There are two menus for this tab; Edit allows modification of the list of atoms
     5071to be rendered and Compute gives some options for geometric characterization of
     5072selected atoms.</span></a></p>
     5073
     5074<h5><span style='mso-fareast-font-family:"Times New Roman"'><a href="#Atoms"
     5075target="_self"><span style='color:#4F4FFF;text-decoration:none;text-underline:
     5076none'>What can I do here?<o:p></o:p></span></a></span></h5>
     5077
     5078<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l13 level1 lfo17'><b
     5079style='mso-bidi-font-weight:normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5080style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5081normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>1.<span
     5082style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5083style='color:windowtext;text-decoration:none;text-underline:none'>Atom
     5084Selection from table</span><span style='color:windowtext;font-weight:normal;
     5085text-decoration:none;text-underline:none'>: select individual atoms by a left
     5086click of the mouse when pointed at the left most column (atom numbers) of the
     5087atom display; hold down the Ctrl key to add to your selection; a previously
     5088selected atom will be deselected; hold down Shift key to select from last in
     5089list selected to current selection. A selected atom will be highlighted (in
     5090grey) and the atoms will be shown in green on the plot. Selection without the
     5091Ctrl key will clear previous selections. A double left click in the (empty)
     5092upper left box will select or deselect all atoms.</span></a></b></p>
     5093
     5094<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo17'><b
     5095style='mso-bidi-font-weight:normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5096style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5097normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>2.<span
     5098style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5099style='color:windowtext;text-decoration:none;text-underline:none'>Atom
     5100Selection from plot</span><span style='color:windowtext;font-weight:normal;
     5101text-decoration:none;text-underline:none'>: select an atom by a left click of
     5102the mouse while holding down the Shift key and pointed at the center of the
     5103displayed atom, it will turn green if successful and the corresponding entry in
     5104the table will be highlighted (in grey); any previous selections will be
     5105cleared. To add to .your selection use the right mouse button (Shift down); if
     5106a previously selection is reselected it is removed from the selection list. </span><span
     5107style='color:windowtext;text-decoration:none;text-underline:none'>NB</span><span
     5108style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     5109none'>: beware of atoms that are hiding behind the one you are trying to
     5110select, they may be selected inadvertently. You can rotate the structure
     5111anytime during the selection process.</span></a></b></p>
     5112
     5113<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo17'><b
     5114style='mso-bidi-font-weight:normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5115style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5116normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>3.<span
     5117style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5118style='color:windowtext;text-decoration:none;text-underline:none'>Double left
     5119click a Name, Type and Sym Op column heading</span><span style='color:windowtext;
     5120font-weight:normal;text-decoration:none;text-underline:none'>: a dialog box is
     5121shown that allows you to select all atoms with that characteristic. For
     5122example, selecting the Type column will show all the atom types; your choice
     5123will then cause all those atoms to be selected.</span></a></b></p>
     5124
     5125<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo17'><b
     5126style='mso-bidi-font-weight:normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5127style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5128normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>4.<span
     5129style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5130style='color:windowtext;text-decoration:none;text-underline:none'>Double left
     5131click a Style, Label or Color column</span><span style='color:windowtext;
     5132font-weight:normal;text-decoration:none;text-underline:none'>: a dialog box is
     5133shown that allows you to select a rendering option for all the atoms. For Color
     5134a color choice dialog is displayed that covers the entire color spectrum.
     5135Choose a color by any of the means available, press the &#8220;Add to Custom
     5136Colors&#8221;, select that color in the Custom colors display and then press
     5137OK. </span><span style='color:windowtext;text-decoration:none;text-underline:
     5138none'>NB</span><span style='color:windowtext;font-weight:normal;text-decoration:
     5139none;text-underline:none'>: selecting Color will make all atoms have the same
     5140color and for Style &#8220;blank&#8221; means the atoms aren&#8217;t rendered
     5141and thus the plot will not show any atoms or bonds!</span></a></b></p>
     5142
     5143<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo17'><a
     5144href="#Atoms" target="_self"><![if !supportLists]><span style='mso-fareast-font-family:
     5145"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     5146style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5147</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     5148none;text-underline:none'>Menu &#8216;<b style='mso-bidi-font-weight:normal'>Edit&#8217;
     5149- </b>The edit menu shows operations that can be performed on your selected
     5150atoms. You must select one or more atoms before using any of the menu items.</span></a></p>
     5151
     5152<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5153auto;text-indent:-.25in;mso-list:l17 level1 lfo18'><b style='mso-bidi-font-weight:
     5154normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5155style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5156normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>a.<span
    40085157style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    4009 class=SpellE><span class=GramE><b style='mso-bidi-font-weight:normal'><span
    4010 style='mso-fareast-font-family:"Times New Roman"'>frac,</span></b></span><b
    4011 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Uiso,Uij</span></b></span><span
    4012 style='mso-fareast-font-family:"Times New Roman"'> &#8211; change these values;
    4013 numeric entry only.<o:p></o:p></span></p>
    4014 
    4015 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4016 auto;text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    4017 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    4018 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4019 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>I/A</span></b><span
    4020 style='mso-fareast-font-family:"Times New Roman"'> &#8211; select one of <span
    4021 class=GramE><b style='mso-bidi-font-weight:normal'>I</b>(</span><span
    4022 class=SpellE>sotropic</span>) or <b style='mso-bidi-font-weight:normal'>A</b>(<span
    4023 class=SpellE>nisotropic</span>); the <span class=SpellE><b style='mso-bidi-font-weight:
    4024 normal'>Uiso</b></span><b style='mso-bidi-font-weight:normal'>/<span
    4025 class=SpellE>Uij</span></b> entries will change appropriately. <o:p></o:p></span></p>
    4026 
    4027 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo28'><a
    4028 name=Texture></a><a name="Draw_Options"></a><![if !supportLists]><span
    4029 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    4030 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    4031 &#8216;<b style='mso-bidi-font-weight:normal'>Edit&#8217; - </b>The edit menu
    4032 shows operations that can be performed on your selected atoms. You must select
    4033 one or more atoms before using many of the menu items.</p>
    4034 
    4035 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4036 auto;text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    4037 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    4038 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4039 style='mso-bidi-font-weight:normal'>Append atom</b> &#8211; add an H atom
    4040 (name= <span class=SpellE>Unk</span>) at 0<span class=GramE>,0,0</span> to the
    4041 end of the atom table, it is also drawn as an H atom in the structure plot.</p>
    4042 
    4043 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4044 auto;text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    4045 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    4046 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4047 style='mso-bidi-font-weight:normal'>Append view point</b> &#8211; add an H atom
    4048 (name= <span class=SpellE>Unk</span>) to the end of the atom table with
    4049 coordinates matching the location of the view point, it is drawn as an H atom
    4050 in the structure plot</p>
    4051 
    4052 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4053 auto;text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    4054 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    4055 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4056 style='mso-bidi-font-weight:normal'>Insert atom</b> &#8211; insert an H atom
    4057 (name= <span class=SpellE>Unk</span>) at 0<span class=GramE>,0,0</span> before
    4058 the selected atom, it is also drawn as an H atom in the structure plot.</p>
    4059 
    4060 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4061 auto;text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    4062 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    4063 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4064 style='mso-bidi-font-weight:normal'>Insert view point</b> &#8211; insert an H
    4065 atom (name= <span class=SpellE>Unk</span>) before the selected atom with
    4066 coordinates matching the location of the view point, it is also drawn as an H
    4067 atom in the structure plot.</p>
    4068 
    4069 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4070 auto;text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    4071 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    4072 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4073 style='mso-bidi-font-weight:normal'>Delete atom</b> &#8211; selected atoms will
    4074 be deleted from the atom <span class=GramE>list,</span> they should also vanish
    4075 from the structure drawing.</p>
    4076 
    4077 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4078 auto;text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    4079 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    4080 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4081 style='mso-bidi-font-weight:normal'>Set atom refinement flags</b> &#8211; A
    4082 popup dialog box appears; select refinement flags to apply to all selected
    4083 atoms.</p>
    4084 
    4085 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4086 auto;text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    4087 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    4088 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4089 style='mso-bidi-font-weight:normal'>Modify atom parameters</b> &#8211; A popup
    4090 dialog box appears with a list of atom parameter names; select one to apply to
    4091 all atoms. <b style='mso-bidi-font-weight:normal'>Name</b> will rename selected
    4092 atoms according to position in table (e.g. <span class=GramE>Na(</span>1) for
    4093 Na atom as 1<sup>st</sup> atom in list in row &#8216;0&#8217;). <b
    4094 style='mso-bidi-font-weight:normal'>Type</b> will give periodic table popup;
    4095 selected element valence will be used for all selected atoms and atoms names
    4096 will be changed. <b style='mso-bidi-font-weight:normal'>I/A</b> will give popup
    4097 with choices to be used for all selected atoms. <span class=SpellE><span
    4098 class=GramE><b style='mso-bidi-font-weight:normal'>x,</b></span><b
    4099 style='mso-bidi-font-weight:normal'>y,z</b></span> will give popup for shift to
    4100 be applied to the parameter for all selected atoms. <span class=SpellE><b
    4101 style='mso-bidi-font-weight:normal'>Uiso</b></span> and <span class=SpellE><b
    4102 style='mso-bidi-font-weight:normal'>frac</b></span> will give popup for new
    4103 value to be used for all selected atoms. </p>
    4104 
    4105 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4106 auto;text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    4107 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
    4108 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4109 style='mso-bidi-font-weight:normal'>Transform atoms</b> &#8211; A popup dialog
    4110 box appears; select space group operator/unit cell translation to apply to the
    4111 selected atoms. You can optionally force the result to be within the unit cell
    4112 and optionally generate a new set of atom positions.</p>
    4113 
    4114 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4115 auto;text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    4116 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span
     5158style='color:windowtext;text-decoration:none;text-underline:none'>Atom style</span><span
     5159style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     5160none'> &#8211; select the rendering style for the selected atoms</span></a></b></p>
     5161
     5162<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5163auto;text-indent:-.25in;mso-list:l17 level1 lfo18'><b style='mso-bidi-font-weight:
     5164normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5165style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5166normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>b.<span
     5167style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5168style='color:windowtext;text-decoration:none;text-underline:none'>Atom label</span><span
     5169style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     5170none'> &#8211; select the item to be shown as a label for each atom in
     5171selection. The choices are: none, type, name or number.</span></a></b></p>
     5172
     5173<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5174auto;text-indent:-.25in;mso-list:l17 level1 lfo18'><b style='mso-bidi-font-weight:
     5175normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5176style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5177normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>c.<span
     5178style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5179style='color:windowtext;text-decoration:none;text-underline:none'>Atom color</span><span
     5180style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     5181none'> &#8211; select the color for the atom; a color choice dialog is
     5182displayed that covers the entire color spectrum. Choose a color by any of the
     5183means available, press the &#8220;Add to Custom Colors&#8221;, select that
     5184color in the Custom colors display and then press OK.</span></a></b></p>
     5185
     5186<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5187auto;text-indent:-.25in;mso-list:l17 level1 lfo18'><b style='mso-bidi-font-weight:
     5188normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5189style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5190normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>d.<span
     5191style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5192style='color:windowtext;text-decoration:none;text-underline:none'>Reset atom
     5193colors</span><span style='color:windowtext;font-weight:normal;text-decoration:
     5194none;text-underline:none'> &#8211; return the atom color back to their defaults
     5195for the selected atoms.</span></a></b></p>
     5196
     5197<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5198auto;text-indent:-.25in;mso-list:l17 level1 lfo18'><b style='mso-bidi-font-weight:
     5199normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5200style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5201normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>e.<span
     5202style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5203style='color:windowtext;text-decoration:none;text-underline:none'>View point</span><span
     5204style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     5205none'> &#8211; position the plot view point to the first atom in the selection.</span></a></b></p>
     5206
     5207<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5208auto;text-indent:-.25in;mso-list:l17 level1 lfo18'><b style='mso-bidi-font-weight:
     5209normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5210style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5211normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>f.<span
     5212style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5213style='color:windowtext;text-decoration:none;text-underline:none'>Add atoms</span><span
     5214style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     5215none'> &#8211; using the selected atoms, new ones are added to the bottom of
     5216the list after applying your choice of symmetry operator and unit cell
     5217translation selected via a dialog display. Duplicate atom positions are not
     5218retained. Any anisotropic thermal displacement parameters (<span class=SpellE>Uij</span>)
     5219will be transformed as appropriate.</span></a></b></p>
     5220
     5221<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5222auto;text-indent:-.25in;mso-list:l17 level1 lfo18'><b style='mso-bidi-font-weight:
     5223normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5224style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5225normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>g.<span
     5226style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5227style='color:windowtext;text-decoration:none;text-underline:none'>Transform
     5228atoms</span><span style='color:windowtext;font-weight:normal;text-decoration:
     5229none;text-underline:none'> &#8211; apply a symmetry operator and unit cell
     5230translation to the set of selected atoms; they will be changed in place. Any
     5231anisotropic thermal displacement parameters (<span class=SpellE>Uij</span>)
     5232will be transformed as appropriate.</span></a></b></p>
     5233
     5234<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5235auto;text-indent:-.25in;mso-list:l17 level1 lfo18'><b style='mso-bidi-font-weight:
     5236normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5237style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5238normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>h.<span
     5239style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5240style='color:windowtext;text-decoration:none;text-underline:none'>Fill
     5241CN-sphere</span><span style='color:windowtext;font-weight:normal;text-decoration:
     5242none;text-underline:none'> &#8211; using the atoms currently in the draw atom
     5243table, find all atoms that belong in the coordination sphere around the
     5244selected atoms via unit cell translations. NB: symmetry operations are not used
     5245in this search.</span></a></b></p>
     5246
     5247<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5248auto;text-indent:-.25in;mso-list:l17 level1 lfo18'><b style='mso-bidi-font-weight:
     5249normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5250style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5251normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>i.<span
    41175252style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    4118 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Reload
    4119 draw atoms</b> &#8211; </p>
    4120 
    4121 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo28'><![if !supportLists]><span
    4122 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    4123 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu<b
    4124 style='mso-bidi-font-weight:normal'> &#8216;Compute&#8217; &#8211; </b></p>
     5253</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     5254none;text-underline:none'>Fill unit cell</span><span style='color:windowtext;
     5255font-weight:normal;text-decoration:none;text-underline:none'> - using the atoms
     5256currently selected from the draw atom table, find all atoms that fall inside or
     5257on the edge/surface/corners of the unit cell. This operation is frequently
     5258performed before Fill CN-sphere.</span></a></b></p>
     5259
     5260<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5261auto;text-indent:-.25in;mso-list:l17 level1 lfo18'><b style='mso-bidi-font-weight:
     5262normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5263style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5264normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>j.<span
     5265style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5266</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     5267none;text-underline:none'>Delete atoms</span><span style='color:windowtext;
     5268font-weight:normal;text-decoration:none;text-underline:none'> &#8211; clear the
     5269entire draw atom table; it is then refilled from the Atoms table. You should do
     5270this operation after any changes in the Atoms table, e.g. by a structure
     5271refinement.</span></a></b></p>
     5272
     5273<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo17'><a
     5274href="#Atoms" target="_self"><![if !supportLists]><span style='mso-fareast-font-family:
     5275"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     5276style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5277</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     5278none;text-underline:none'>Menu &#8216;<b style='mso-bidi-font-weight:normal'>Compute&#8217;</b>
     5279- The compute menu gives a choice of geometric calculations to be performed
     5280with the selected atoms. You must select the appropriate number of atoms for
     5281these to work and the computation is done for the atoms in selection order.</span></a></p>
     5282
     5283<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5284auto;text-indent:-.25in;mso-list:l13 level2 lfo17;tab-stops:list 1.0in'><b
     5285style='mso-bidi-font-weight:normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5286style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5287normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>a.<span
     5288style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5289style='color:windowtext;text-decoration:none;text-underline:none'>View pt.
     5290dist.</span><span style='color:windowtext;font-weight:normal;text-decoration:
     5291none;text-underline:none'> - this calculates distance from view point to all
     5292selected draw atoms; result is given on the console window.</span></a></b></p>
     5293
     5294<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5295auto;text-indent:-.25in;mso-list:l13 level2 lfo17;tab-stops:list 1.0in'><b
     5296style='mso-bidi-font-weight:normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5297style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5298normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>b.<span
     5299style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5300style='color:windowtext;text-decoration:none;text-underline:none'>Dist. Ang.</span><span
     5301style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     5302none'> </span><span style='color:windowtext;text-decoration:none;text-underline:
     5303none'>Tors. </span><span style='color:windowtext;font-weight:normal;text-decoration:
     5304none;text-underline:none'>&#8211; <span class=GramE>when</span> 2-4 atoms are
     5305selected, a distance, angle or torsion angle will be found for them. The angles
     5306are computed for the atoms in their selection order. The torsion angle is a
     5307right hand angle about the A2-A3 vector for the sequence of atoms A1-A2-A3-A4.
     5308An estimated standard deviation is given for the calculated value if a current
     5309variance-covariance matrix is available. The result is shown on the console
     5310window; it may be cut &amp; pasted to another application (e.g. Microsoft
     5311Word).</span></a></b></p>
    41255312
    41265313<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    4127 text-indent:-.25in;mso-list:l2 level2 lfo28'><![if !supportLists]><span
    4128 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    4129 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4130 style='mso-bidi-font-weight:normal'>Distances &amp; Angles &#8211; </b>compute distances
    4131 and angles with <span class=SpellE>esds</span> (if possible) for selected
    4132 atoms. A popup dialog box will appear with distance angle controls. NB: if
    4133 atoms have been added or their type changed, you may need to do a <b
    4134 style='mso-bidi-font-weight:normal'>Reset</b> of this dialog box before
    4135 proceeding.<o:p></o:p></p>
    4136 
    4137 <h4><u>Draw Options</u></h4>
    4138 
    4139 <h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
    4140 
    4141 <h4><a name="Draw_Atoms"></a><u>Draw Atoms<o:p></o:p></u></h4>
    4142 
    4143 <p class=MsoNormal>This gives a list of the atoms and bonds that are to be
    4144 rendered as lines, van der Waals radii balls, sticks, balls &amp; sticks,
    4145 ellipsoids &amp; sticks or <span class=SpellE>polyhedra</span>. There are two
    4146 menus for this tab; Edit allows modification of the list of atoms to be
    4147 rendered and Compute gives some options for geometric characterization of
    4148 selected atoms.</p>
    4149 
    4150 <h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
    4151 
    4152 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l13 level1 lfo15'><![if !supportLists]><span
    4153 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    4154 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4155 style='mso-bidi-font-weight:normal'>Atom Selection from table</b>: select
     5314text-indent:-.25in;mso-list:l13 level2 lfo17;tab-stops:list 1.0in'><b
     5315style='mso-bidi-font-weight:normal'><a href="#Atoms" target="_self"><![if !supportLists]><span
     5316style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5317normal;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>c.<span
     5318style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5319style='color:windowtext;text-decoration:none;text-underline:none'>Best plane</span><span
     5320style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     5321none'> &#8211; when 4 or more atoms are selected, a best plane is determined
     5322for them. The result is shown on the console window; it may be cut &amp; pasted
     5323to another application (e.g. Microsoft Word). Shown are the atom coordinates
     5324transformed to Cartesian best plane coordinates where the largest range is over
     5325the X-axis and the smallest is over the Z-axis with the origin at the <span
     5326class=SpellE>unweighted</span> center of the selection. Root mean square
     5327displacements along each axis for the best plane are also listed. The Z-axis
     5328RMS value indicates the flatness of the proposed plane. </span><span
     5329style='color:windowtext;text-decoration:none;text-underline:none'>NB</span><span
     5330style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
     5331none'>: if you select (e.g. all) atoms then Best plane will give Cartesian
     5332coordinates for these atoms with respect to a coordinate system where the
     5333X-axis is along the longest axis of the atom grouping and the Z-axis is along
     5334the shortest distance. The origin is at the <span class=SpellE>unweighted</span>
     5335center of the selected atoms.</span></a></b></p>
     5336
     5337<h4><a name=Pawley></a><a href="#Atoms" target="_self"><span style='mso-bookmark:
     5338Pawley'><span style='color:#4F81BD;mso-themecolor:accent1'>Texture</span></span><span
     5339style='mso-bookmark:Pawley'><span style='color:#4F81BD;mso-themecolor:accent1;
     5340text-decoration:none;text-underline:none'> Parameters</span></span></a></h4>
     5341
     5342<h5><span style='mso-bookmark:Pawley'></span><a href="#Atoms" target="_self"><span
     5343style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:"Times New Roman";
     5344color:#4F4FFF;text-decoration:none;text-underline:none'>What can I do here?<o:p></o:p></span></span></a></h5>
     5345
     5346<h4><span style='mso-bookmark:Pawley'></span><a href="#Atoms" target="_self"><span
     5347style='mso-bookmark:Pawley'><span style='color:#4F81BD;mso-themecolor:accent1;
     5348text-decoration:none;text-underline:none'>Map peaks</span></span></a></h4>
     5349
     5350<p class=MsoNormal><span style='mso-bookmark:Pawley'></span><a href="#Atoms"
     5351target="_self"><span style='mso-bookmark:Pawley'><span style='color:windowtext;
     5352text-decoration:none;text-underline:none'>This gives the list (magnitude, x y
     5353&amp; z) of all peaks found within the unit cell from the last Fourier/charge
     5354flip map search sorted in order of decreasing peak magnitude. The crystal
     5355structure plot shows each peak position as a white to dark gray cross; the shade
     5356is determined from the magnitude for the peak relative to the maximum peak
     5357magnitude.</span></span></a></p>
     5358
     5359<h5><span style='mso-bookmark:Pawley'></span><a href="#Atoms" target="_self"><span
     5360style='mso-bookmark:Pawley'><span style='color:#4F4FFF;text-decoration:none;
     5361text-underline:none'>What can I do here?</span></span></a></h5>
     5362
     5363<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l27 level1 lfo19'><span
     5364style='mso-bookmark:Pawley'></span><a href="#Atoms" target="_self"><span
     5365style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
     5366"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     5367style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5368</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     5369style='color:windowtext;text-decoration:none;text-underline:none'>Peak
     5370Selection from table</span></b></span><span style='mso-bookmark:Pawley'><span
     5371style='color:windowtext;text-decoration:none;text-underline:none'>: select
    41565372individual atoms by a left click of the mouse when pointed at the left most
    41575373column (atom numbers) of the atom display; hold down the Ctrl key to add to
     
    41595375key to select from last in list selected to current selection. A selected atom
    41605376will be highlighted (in grey) and the atoms will be shown in green on the plot.
    4161 Selection without the Ctrl key will clear previous selections. A double left
    4162 click in the (empty) upper left box will select or deselect all atoms.</p>
    4163 
    4164 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo15'><![if !supportLists]><span
    4165 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    4166 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4167 style='mso-bidi-font-weight:normal'>Atom Selection from plot</b>: select an
    4168 atom by a left click of the mouse while holding down the Shift key and pointed
    4169 at the center of the displayed atom, it will turn green if successful and the
    4170 corresponding entry in the table will be highlighted (in grey); any previous
    4171 selections will be cleared. To add to .your selection use the right mouse
    4172 button (Shift down); if a previously selection is reselected it is removed from
    4173 the selection list. <b style='mso-bidi-font-weight:normal'>NB</b>: beware of
    4174 atoms that are hiding behind the one you are trying to select, they may be
    4175 selected inadvertently. You can rotate the structure anytime during the
    4176 selection process.</p>
    4177 
    4178 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo15'><![if !supportLists]><span
    4179 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    4180 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4181 style='mso-bidi-font-weight:normal'>Double left click a Name, Type and Sym Op
    4182 column heading</b>: a dialog box is shown that allows you to select all atoms
    4183 with that characteristic. For example, selecting the Type column will show all
    4184 the atom types; your choice will then cause all those atoms to be selected.</p>
    4185 
    4186 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo15'><![if !supportLists]><span
    4187 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    4188 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4189 style='mso-bidi-font-weight:normal'>Double left click a Style, Label or Color
    4190 column</b>: a dialog box is shown that allows you to select a rendering option
    4191 for all the atoms. For Color a color choice dialog is displayed that covers the
    4192 entire color spectrum. Choose a color by any of the means available, press the
    4193 &#8220;Add to Custom Colors&#8221;, select that color in the Custom colors
    4194 display and then press OK. <b style='mso-bidi-font-weight:normal'>NB</b>:
    4195 selecting Color will make all atoms have the same color and for Style
    4196 &#8220;blank&#8221; means the atoms aren&#8217;t rendered and thus the plot
    4197 will not show any atoms or bonds!</p>
    4198 
    4199 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo15'><![if !supportLists]><span
    4200 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    4201 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    4202 &#8216;<b style='mso-bidi-font-weight:normal'>Edit&#8217; - </b>The edit menu
    4203 shows operations that can be performed on your selected atoms. You must select
    4204 one or more atoms before using any of the menu items.</p>
    4205 
    4206 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4207 auto;text-indent:-.25in;mso-list:l17 level1 lfo16'><![if !supportLists]><span
    4208 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    4209 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4210 style='mso-bidi-font-weight:normal'>Atom style</b> &#8211; select the rendering
    4211 style for the selected atoms</p>
    4212 
    4213 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4214 auto;text-indent:-.25in;mso-list:l17 level1 lfo16'><![if !supportLists]><span
    4215 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    4216 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4217 style='mso-bidi-font-weight:normal'>Atom label</b> &#8211; select the item to
    4218 be shown as a label for each atom in selection. The choices are: none, type,
    4219 name or number.</p>
    4220 
    4221 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4222 auto;text-indent:-.25in;mso-list:l17 level1 lfo16'><![if !supportLists]><span
    4223 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    4224 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4225 style='mso-bidi-font-weight:normal'>Atom color</b> &#8211; select the color for
    4226 the atom; a color choice dialog is displayed that covers the entire color
    4227 spectrum. Choose a color by any of the means available, press the &#8220;Add to
    4228 Custom Colors&#8221;, select that color in the Custom colors display and then
    4229 press OK.</p>
    4230 
    4231 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4232 auto;text-indent:-.25in;mso-list:l17 level1 lfo16'><![if !supportLists]><span
    4233 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    4234 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4235 style='mso-bidi-font-weight:normal'>Reset atom colors</b> &#8211; return the
    4236 atom color back to their defaults for the selected atoms.</p>
    4237 
    4238 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4239 auto;text-indent:-.25in;mso-list:l17 level1 lfo16'><![if !supportLists]><span
    4240 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    4241 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4242 style='mso-bidi-font-weight:normal'>View point</b> &#8211; position the plot
    4243 view point to the first atom in the selection.</p>
    4244 
    4245 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4246 auto;text-indent:-.25in;mso-list:l17 level1 lfo16'><![if !supportLists]><span
    4247 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    4248 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4249 style='mso-bidi-font-weight:normal'>Add atoms</b> &#8211; using the selected
    4250 atoms, new ones are added to the bottom of the list after applying your choice
    4251 of symmetry operator and unit cell translation selected via a dialog display.
    4252 Duplicate atom positions are not retained. Any anisotropic thermal displacement
    4253 parameters (<span class=SpellE>Uij</span>) will be transformed as appropriate.</p>
    4254 
    4255 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4256 auto;text-indent:-.25in;mso-list:l17 level1 lfo16'><![if !supportLists]><span
    4257 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    4258 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4259 style='mso-bidi-font-weight:normal'>Transform atoms</b> &#8211; apply a
    4260 symmetry operator and unit cell translation to the set of selected atoms; they
    4261 will be changed in place. Any anisotropic thermal displacement parameters (<span
    4262 class=SpellE>Uij</span>) will be transformed as appropriate.</p>
    4263 
    4264 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4265 auto;text-indent:-.25in;mso-list:l17 level1 lfo16'><![if !supportLists]><span
    4266 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
    4267 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4268 style='mso-bidi-font-weight:normal'>Fill CN-sphere</b> &#8211; using the atoms
    4269 currently in the draw atom table, find all atoms that belong in the
    4270 coordination sphere around the selected atoms via unit cell translations. NB:
    4271 symmetry operations are not used in this search.</p>
    4272 
    4273 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4274 auto;text-indent:-.25in;mso-list:l17 level1 lfo16'><![if !supportLists]><span
    4275 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span
    4276 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    4277 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Fill unit
    4278 cell</b> - using the atoms currently selected from the draw atom table, find
    4279 all atoms that fall inside or on the edge/surface/corners of the unit cell.
    4280 This operation is frequently performed before Fill CN-sphere.</p>
    4281 
    4282 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4283 auto;text-indent:-.25in;mso-list:l17 level1 lfo16'><![if !supportLists]><span
    4284 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>j.<span
    4285 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    4286 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete
    4287 atoms</b> &#8211; clear the entire draw atom table; it is then refilled from
    4288 the Atoms table. You should do this operation after any changes in the Atoms
    4289 table, e.g. by a structure refinement.</p>
    4290 
    4291 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo15'><![if !supportLists]><span
    4292 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    4293 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    4294 &#8216;<b style='mso-bidi-font-weight:normal'>Compute&#8217;</b> - The compute
    4295 menu gives a choice of geometric calculations to be performed with the selected
    4296 atoms. You must select the appropriate number of atoms for these to work and
    4297 the computation is done for the atoms in selection order.</p>
    4298 
    4299 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4300 auto;text-indent:-.25in;mso-list:l13 level2 lfo15;tab-stops:list 1.0in'><![if !supportLists]><span
    4301 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    4302 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4303 style='mso-bidi-font-weight:normal'>View pt. dist.</b> - this calculates
    4304 distance from view point to all selected draw atoms; result is given on the
    4305 console window.</p>
    4306 
    4307 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4308 auto;text-indent:-.25in;mso-list:l13 level2 lfo15;tab-stops:list 1.0in'><![if !supportLists]><span
    4309 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    4310 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4311 style='mso-bidi-font-weight:normal'>Dist. Ang.</b> <b style='mso-bidi-font-weight:
    4312 normal'>Tors. </b>&#8211; <span class=GramE>when</span> 2-4 atoms are selected,
    4313 a distance, angle or torsion angle will be found for them. The angles are computed
    4314 for the atoms in their selection order. The torsion angle is a right hand angle
    4315 about the A2-A3 vector for the sequence of atoms A1-A2-A3-A4. An estimated
    4316 standard deviation is given for the calculated value if a current
    4317 variance-covariance matrix is available. The result is shown on the console
    4318 window; it may be cut &amp; pasted to another application (e.g. Microsoft
    4319 Word).</p>
     5377Selection without the Ctrl key will clear previous selections. A left click in
     5378the (empty) upper left box will select or deselect all atoms.</span></span></a></p>
     5379
     5380<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l27 level1 lfo19'><span
     5381style='mso-bookmark:Pawley'></span><a href="#Atoms" target="_self"><span
     5382style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
     5383"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     5384style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5385</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     5386none;text-underline:none'>Select the <b style='mso-bidi-font-weight:normal'>mag</b>
     5387column &#8211; the entries will be sorted with the largest at the top.</span></span></a></p>
     5388
     5389<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l27 level1 lfo19'><span
     5390style='mso-bookmark:Pawley'></span><a href="#Atoms" target="_self"><span
     5391style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
     5392"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     5393style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5394</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     5395none;text-underline:none'>Select the <span class=SpellE><b style='mso-bidi-font-weight:
     5396normal'>dzero</b></span> column &#8211; the entries will be sorted with the
     5397smallest (distance from origin) at the top.</span></span></a></p>
     5398
     5399<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l27 level1 lfo19'><span
     5400style='mso-bookmark:Pawley'></span><a href="#Atoms" target="_self"><span
     5401style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
     5402"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     5403style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5404</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     5405none;text-underline:none'>Menu <b style='mso-bidi-font-weight:normal'>&#8216;Map
     5406peaks&#8217; </b><span style='mso-spacerun:yes'>&nbsp;</span>&#8211;</span></span></a></p>
     5407
     5408<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5409auto;text-indent:-.25in;mso-list:l27 level2 lfo19;tab-stops:list 1.0in'><span
     5410style='mso-bookmark:Pawley'></span><a href="#Atoms" target="_self"><span
     5411style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
     5412"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     5413style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5414</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     5415style='color:windowtext;text-decoration:none;text-underline:none'>Move peaks</span></b></span><span
     5416style='mso-bookmark:Pawley'><span style='color:windowtext;text-decoration:none;
     5417text-underline:none'> &#8211; this copies selected peaks to the <span
     5418style='mso-field-code:" HYPERLINK \0022gsasII\.html\0022 "'><u><span
     5419style='color:blue'>Atoms</span></u></span> list and the <span style='mso-field-code:
     5420" HYPERLINK \0022gsasII\.html\0022 "'><u><span style='color:blue'>Draw Atoms</span></u></span>
     5421list. They will be appended to the end of each list each with the name
     5422&#8216;UNK&#8217; and the atom type as &#8216;H&#8217;. They will also be drawn
     5423as small white spheres at their respective positions in the structure drawing.
     5424You should next go to the <span style='mso-field-code:" HYPERLINK \0022gsasII\.html\0022 "'><u><span
     5425style='color:blue'>Atoms</span></u></span> page and change the atom type to
     5426whatever element you desire; it will be renamed automatically.</span></span></a></p>
     5427
     5428<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5429auto;text-indent:-.25in;mso-list:l27 level2 lfo19;tab-stops:list 1.0in'><span
     5430style='mso-bookmark:Pawley'></span><a href="gsasII.html"><span
     5431style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
     5432"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     5433style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5434</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     5435style='color:windowtext;text-decoration:none;text-underline:none'>View point </span></b></span><span
     5436style='mso-bookmark:Pawley'><span style='color:windowtext;text-decoration:none;
     5437text-underline:none'>&#8211; this positions the view point (large 3D RGB cross)
     5438at the 1<sup>st</sup> selected peak.</span></span></a></p>
     5439
     5440<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5441auto;text-indent:-.25in;mso-list:l27 level2 lfo19;tab-stops:list 1.0in'><span
     5442style='mso-bookmark:Pawley'></span><a href="gsasII.html"><span
     5443style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
     5444"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     5445style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5446</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     5447style='color:windowtext;text-decoration:none;text-underline:none'>View pt</span></b></span><span
     5448style='mso-bookmark:Pawley'><span style='color:windowtext;text-decoration:none;
     5449text-underline:none'>. <b style='mso-bidi-font-weight:normal'>dist</b>. &#8211;
     5450this calculates distance from view point to all selected map peaks.</span></span></a></p>
     5451
     5452<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5453auto;text-indent:-.25in;mso-list:l27 level2 lfo19;tab-stops:list 1.0in'><span
     5454style='mso-bookmark:Pawley'></span><a href="gsasII.html"><span
     5455style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
     5456"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     5457style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5458</span></span></span><![endif]><span class=SpellE><b style='mso-bidi-font-weight:
     5459normal'><span style='color:windowtext;text-decoration:none;text-underline:none'>Calc</span></b></span></span><span
     5460style='mso-bookmark:Pawley'><b style='mso-bidi-font-weight:normal'><span
     5461style='color:windowtext;text-decoration:none;text-underline:none'> <span
     5462class=SpellE>dist</span>/<span class=SpellE>ang</span> </span></b></span><span
     5463style='mso-bookmark:Pawley'><span style='color:windowtext;text-decoration:none;
     5464text-underline:none'>&#8211; if 2 peaks are selected, this calculates the
     5465distance between them. If 3 peaks are selected this calculates the angle
     5466between them; NB: selection order matters. If selection is not 2 or 3 peaks
     5467this is ignored. Output is on the console window.</span></span></a></p>
     5468
     5469<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5470auto;text-indent:-.25in;mso-list:l27 level2 lfo19;tab-stops:list 1.0in'><span
     5471style='mso-bookmark:Pawley'></span><a href="gsasII.html"><span
     5472style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
     5473"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     5474style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5475</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     5476style='color:windowtext;text-decoration:none;text-underline:none'>Equivalent
     5477peaks </span></b></span><span style='mso-bookmark:Pawley'><span
     5478style='color:windowtext;text-decoration:none;text-underline:none'>&#8211; this
     5479selects all peaks related to selection by space group symmetry.</span></span></a></p>
     5480
     5481<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5482auto;text-indent:-.25in;mso-list:l27 level2 lfo19;tab-stops:list 1.0in'><span
     5483style='mso-bookmark:Pawley'></span><a href="gsasII.html"><span
     5484style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
     5485"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     5486style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5487</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     5488style='color:windowtext;text-decoration:none;text-underline:none'>Unique peaks </span></b></span><span
     5489style='mso-bookmark:Pawley'><span style='color:windowtext;text-decoration:none;
     5490text-underline:none'>&#8211; this selects only the unique peak positions
     5491amongst those selected.</span></span></a></p>
     5492
     5493<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5494auto;text-indent:-.25in;mso-list:l27 level2 lfo19;tab-stops:list 1.0in'><span
     5495style='mso-bookmark:Pawley'></span><a href="gsasII.html"><span
     5496style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
     5497"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     5498style='mso-list:Ignore'>g.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5499</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     5500style='color:windowtext;text-decoration:none;text-underline:none'>Delete peaks </span></b></span><span
     5501style='mso-bookmark:Pawley'><span style='color:windowtext;text-decoration:none;
     5502text-underline:none'>&#8211; this deletes selected peaks. The shading on the
     5503remaining peaks is changed to reflect any change in the maximum after deletion.</span></span></a></p>
    43205504
    43215505<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    4322 text-indent:-.25in;mso-list:l13 level2 lfo15;tab-stops:list 1.0in'><![if !supportLists]><span
    4323 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    4324 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4325 style='mso-bidi-font-weight:normal'>Best plane</b> &#8211; when 4 or more atoms
    4326 are selected, a best plane is determined for them. The result is shown on the
    4327 console window; it may be cut &amp; pasted to another application (e.g.
    4328 Microsoft Word). Shown are the atom coordinates transformed to Cartesian best
    4329 plane coordinates where the largest range is over the X-axis and the smallest
    4330 is over the Z-axis with the origin at the <span class=SpellE>unweighted</span>
    4331 center of the selection. Root mean square displacements along each axis for the
    4332 best plane are also listed. The Z-axis RMS value indicates the flatness of the
    4333 proposed plane. <b style='mso-bidi-font-weight:normal'>NB</b>: if you select
    4334 (e.g. all) atoms then Best plane will give Cartesian coordinates for these
    4335 atoms with respect to a coordinate system where the X-axis is along the longest
    4336 axis of the atom grouping and the Z-axis is along the shortest distance. The
    4337 origin is at the <span class=SpellE>unweighted</span> center of the selected
    4338 atoms.</p>
    4339 
    4340 <h4><a name=Pawley><u>Texture</u> Parameters<o:p></o:p></a></h4>
    4341 
    4342 <h5><span style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:
    4343 "Times New Roman"'>What can I do here?<o:p></o:p></span></span></h5>
    4344 
    4345 <h4><span style='mso-bookmark:Pawley'>Map peaks<o:p></o:p></span></h4>
    4346 
    4347 <p class=MsoNormal><span style='mso-bookmark:Pawley'>This gives the list
    4348 (magnitude, x y &amp; z) of all peaks found within the unit cell from the last
    4349 Fourier/charge flip map search sorted in order of decreasing peak magnitude.
    4350 The crystal structure plot shows each peak position as a white to dark gray cross;
    4351 the shade is determined from the magnitude for the peak relative to the maximum
    4352 peak magnitude.<o:p></o:p></span></p>
    4353 
    4354 <h5><span style='mso-bookmark:Pawley'>What can I do here?<o:p></o:p></span></h5>
    4355 
    4356 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l26 level1 lfo20'><span
     5506text-indent:-.25in;mso-list:l27 level2 lfo19;tab-stops:list 1.0in'><span
     5507style='mso-bookmark:Pawley'></span><a href="gsasII.html"><span
    43575508style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    4358 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    4359 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Peak
    4360 Selection from table</b>: select individual atoms by a left click of the mouse
    4361 when pointed at the left most column (atom numbers) of the atom display; hold
    4362 down the Ctrl key to add to your selection; a previously selected atom will be
    4363 deselected; hold down Shift key to select from last in list selected to current
    4364 selection. A selected atom will be highlighted (in grey) and the atoms will be
    4365 shown in green on the plot. Selection without the Ctrl key will clear previous
    4366 selections. A left click in the (empty) upper left box will select or deselect
    4367 all atoms.<o:p></o:p></span></p>
    4368 
    4369 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l26 level1 lfo20'><span
    4370 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    4371 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    4372 </span></span></span><![endif]>Select the <b style='mso-bidi-font-weight:normal'>mag</b>
    4373 column &#8211; the entries will be sorted with the largest at the top.</span></p>
    4374 
    4375 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l26 level1 lfo20'><span
    4376 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    4377 "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    4378 </span></span></span><![endif]>Select the <span class=SpellE><b
    4379 style='mso-bidi-font-weight:normal'>dzero</b></span> column &#8211; the entries
    4380 will be sorted with the smallest (distance from origin) at the top.<o:p></o:p></span></p>
    4381 
    4382 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l26 level1 lfo20'><span
    4383 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    4384 "Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    4385 </span></span></span><![endif]>Menu <b style='mso-bidi-font-weight:normal'>&#8216;Map
    4386 peaks&#8217; </b><span style='mso-spacerun:yes'>&nbsp;</span>&#8211;<o:p></o:p></span></p>
    4387 
    4388 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4389 auto;text-indent:-.25in;mso-list:l26 level2 lfo20;tab-stops:list 1.0in'><span
    4390 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    4391 "Times New Roman"'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    4392 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Move
    4393 peaks</b> &#8211; this copies selected peaks to the </span><a href="gsasII.html"><span
    4394 style='mso-bookmark:Pawley'>Atoms</span><span style='mso-bookmark:Pawley'></span></a><span
    4395 style='mso-bookmark:Pawley'> list and the </span><a href="gsasII.html"><span
    4396 style='mso-bookmark:Pawley'>Draw Atoms</span><span style='mso-bookmark:Pawley'></span></a><span
    4397 style='mso-bookmark:Pawley'> list. They will be appended to the end of each
    4398 list each with the name &#8216;UNK&#8217; and the atom type as &#8216;H&#8217;.
    4399 They will also be drawn as small white spheres at their respective positions in
    4400 the structure drawing. You should next go to the </span><a href="gsasII.html"><span
    4401 style='mso-bookmark:Pawley'>Atoms</span><span style='mso-bookmark:Pawley'></span></a><span
    4402 style='mso-bookmark:Pawley'> page and change the atom type to whatever element
    4403 you desire; it will be renamed automatically.</span></p>
    4404 
    4405 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4406 auto;text-indent:-.25in;mso-list:l26 level2 lfo20;tab-stops:list 1.0in'><span
    4407 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    4408 "Times New Roman"'><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    4409 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>View
    4410 point </b>&#8211; this positions the view point (large 3D RGB cross) at the 1<sup>st</sup>
    4411 selected peak.</span></p>
    4412 
    4413 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4414 auto;text-indent:-.25in;mso-list:l26 level2 lfo20;tab-stops:list 1.0in'><span
    4415 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    4416 "Times New Roman"'><span style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    4417 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>View pt</b>.
    4418 <b style='mso-bidi-font-weight:normal'>dist</b>. &#8211; this calculates
    4419 distance from view point to all selected map peaks.</span></p>
    4420 
    4421 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4422 auto;text-indent:-.25in;mso-list:l26 level2 lfo20;tab-stops:list 1.0in'><span
    4423 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    4424 "Times New Roman"'><span style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    4425 </span></span></span><![endif]><span class=SpellE><b style='mso-bidi-font-weight:
    4426 normal'>Calc</b></span><b style='mso-bidi-font-weight:normal'> <span
    4427 class=SpellE>dist</span>/<span class=SpellE>ang</span> </b>&#8211; if 2 peaks
    4428 are selected, this calculates the distance between them. If 3 peaks are
    4429 selected this calculates the angle between them; NB: selection order matters.
    4430 If selection is not 2 or 3 peaks this is ignored. Output is on the console
    4431 window.</span></p>
    4432 
    4433 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4434 auto;text-indent:-.25in;mso-list:l26 level2 lfo20;tab-stops:list 1.0in'><span
    4435 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    4436 "Times New Roman"'><span style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    4437 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Equivalent
    4438 peaks </b>&#8211; this selects all peaks related to selection by space group
    4439 symmetry.</span></p>
    4440 
    4441 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4442 auto;text-indent:-.25in;mso-list:l26 level2 lfo20;tab-stops:list 1.0in'><span
    4443 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    4444 "Times New Roman"'><span style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    4445 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Unique
    4446 peaks </b>&#8211; this selects only the unique peak positions amongst those
    4447 selected.</span></p>
    4448 
    4449 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4450 auto;text-indent:-.25in;mso-list:l26 level2 lfo20;tab-stops:list 1.0in'><span
    4451 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    4452 "Times New Roman"'><span style='mso-list:Ignore'>g.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    4453 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete
    4454 peaks </b>&#8211; this deletes selected peaks. The shading on the remaining
    4455 peaks is changed to reflect any change in the maximum after deletion.<o:p></o:p></span></p>
    4456 
    4457 <p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    4458 text-indent:-.25in;mso-list:l26 level2 lfo20;tab-stops:list 1.0in'><span
    4459 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    4460 "Times New Roman"'><span style='mso-list:Ignore'>h.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    4461 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Clear
    4462 peaks </b>&#8211; this deletes all the peaks in the map peak list; they are
    4463 also removed from the crystal structure drawing plot.<o:p></o:p></span></p>
    4464 
    4465 <h4><span style='mso-bookmark:Pawley'><u>Pawley </u></span><u>reflections<o:p></o:p></u></h4>
    4466 
    4467 <p class=MsoNormal>This gives the list of reflections used in a Pawley
    4468 refinement and can only be seen if the phase type is &#8216;Pawley&#8217; (see<span
    4469 style='color:#00B0F0'> </span><a href="#General">General</a>)<span
    4470 style='color:#00B0F0'>.</span></p>
    4471 
    4472 <h5>What can I do here?</h5>
    4473 
    4474 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l7 level1 lfo18'><![if !supportLists]><span
    4475 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    4476 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    4477 <b style='mso-bidi-font-weight:normal'>&#8216;Operations&#8217;</b> &#8211;</p>
    4478 
    4479 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4480 auto;text-indent:-.25in;mso-list:l15 level2 lfo19'><![if !supportLists]><span
    4481 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    4482 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4483 style='mso-bidi-font-weight:normal'>Pawley create</b> &#8211; this creates a
    4484 new set of Pawley reflections, over writing any preexisting Pawley set. They
    4485 are generated with d-<span class=SpellE>spacings</span> larger than the limit
    4486 set as &#8216;Pawley <span class=SpellE>dmin</span>&#8217; in the General tab
    4487 for this phase. By default the refine flags are not set and the <span
     5509"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
     5510style='mso-list:Ignore'>h.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5511</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     5512style='color:windowtext;text-decoration:none;text-underline:none'>Clear peaks </span></b></span><span
     5513style='mso-bookmark:Pawley'><span style='color:windowtext;text-decoration:none;
     5514text-underline:none'>&#8211; this deletes all the peaks in the map peak list;
     5515they are also removed from the crystal structure drawing plot.</span></span></a></p>
     5516
     5517<h4><span style='mso-bookmark:Pawley'></span><a href="gsasII.html"><span
     5518style='mso-bookmark:Pawley'><span style='color:#4F81BD;mso-themecolor:accent1'>Pawley
     5519</span></span><span style='color:#4F81BD;mso-themecolor:accent1'>reflections<o:p></o:p></span></a></h4>
     5520
     5521<p class=MsoNormal><a href="gsasII.html"><span style='color:windowtext;
     5522text-decoration:none;text-underline:none'>This gives the list of reflections
     5523used in a Pawley refinement and can only be seen if the phase type is
     5524&#8216;Pawley&#8217; (see</span><span style='color:#00B0F0;text-decoration:
     5525none;text-underline:none'> </span><span style='color:windowtext;text-decoration:
     5526none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022General\0022 "'><u><span
     5527style='color:blue'>General</span></u></span>)</span><span style='color:#00B0F0;
     5528text-decoration:none;text-underline:none'>.</span></a></p>
     5529
     5530<h5><a href="#General"><span style='color:#4F4FFF;text-decoration:none;
     5531text-underline:none'>What can I do here?</span></a></h5>
     5532
     5533<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l7 level1 lfo20'><a
     5534href="#General"><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman";
     5535color:windowtext;text-decoration:none;text-underline:none'><span
     5536style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5537</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     5538none;text-underline:none'>Menu <b style='mso-bidi-font-weight:normal'>&#8216;Operations&#8217;</b>
     5539&#8211;</span></a></p>
     5540
     5541<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5542auto;text-indent:-.25in;mso-list:l15 level2 lfo21'><b style='mso-bidi-font-weight:
     5543normal'><a href="#General"><![if !supportLists]><span style='mso-fareast-font-family:
     5544"Times New Roman";color:windowtext;font-weight:normal;text-decoration:none;
     5545text-underline:none'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5546</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     5547none;text-underline:none'>Pawley create</span><span style='color:windowtext;
     5548font-weight:normal;text-decoration:none;text-underline:none'> &#8211; this
     5549creates a new set of Pawley reflections, over writing any preexisting Pawley
     5550set. They are generated with d-<span class=SpellE>spacings</span> larger than
     5551the limit set as &#8216;Pawley <span class=SpellE>dmin</span>&#8217; in the
     5552General tab for this phase. By default the refine flags are not set and the <span
    44885553class=SpellE><span class=GramE>Fsq</span></span><span class=GramE>(</span><span
    4489 class=SpellE>hkl</span>) = 100.0.</p>
    4490 
    4491 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4492 auto;text-indent:-.25in;mso-list:l15 level2 lfo19'><![if !supportLists]><span
    4493 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    4494 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4495 style='mso-bidi-font-weight:normal'>Pawley estimate</b> &#8211; this attempts
    4496 an estimate of <span class=SpellE><span class=GramE>Fsq</span></span><span
     5554class=SpellE>hkl</span>) = 100.0.</span></a></b></p>
     5555
     5556<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5557auto;text-indent:-.25in;mso-list:l15 level2 lfo21'><b style='mso-bidi-font-weight:
     5558normal'><a href="#General"><![if !supportLists]><span style='mso-fareast-font-family:
     5559"Times New Roman";color:windowtext;font-weight:normal;text-decoration:none;
     5560text-underline:none'><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5561</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     5562none;text-underline:none'>Pawley estimate</span><span style='color:windowtext;
     5563font-weight:normal;text-decoration:none;text-underline:none'> &#8211; this
     5564attempts an estimate of <span class=SpellE><span class=GramE>Fsq</span></span><span
    44975565class=GramE>(</span><span class=SpellE>hkl</span>) from the peak heights of the
    44985566reflection as seen in the 1<sup>st</sup> powder pattern of those selected in
    4499 the <a href="#Data">Data</a> tab.</p>
    4500 
    4501 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4502 auto;text-indent:-.25in;mso-list:l15 level2 lfo19'><![if !supportLists]><span
    4503 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    4504 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4505 style='mso-bidi-font-weight:normal'>Pawley delete </b>&#8211; this clears the
    4506 set of Pawley reflections.</p>
    4507 
    4508 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo18'><![if !supportLists]><span
    4509 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    4510 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>You
    4511 can change the refine flags either by clicking on the box or by selecting one
    4512 and then selecting the column (a single click on the column heading). Then type
    4513 &#8216;y&#8217; to set the refine flags or &#8216;n&#8217; to clear the flags.
    4514 You should deselect those reflections that fall below the lower limit or above
    4515 the upper limit of the powder pattern otherwise you may have a singular matrix
    4516 error in your Pawley refinement.</p>
    4517 
    4518 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo18'><![if !supportLists]><span
    4519 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    4520 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>You
    4521 can change the individual <span class=SpellE><span class=GramE>Fsq</span></span><span
    4522 class=GramE>(</span><span class=SpellE>hkl</span>) values by selecting it,
    4523 typing in the new value and then pressing enter or selecting somewhere else in
    4524 the table.</p>
    4525 
    4526 <p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
     5567the <span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Data\0022 "'><u><span
     5568style='color:blue'>Data</span></u></span> tab.</span></a></b></p>
     5569
     5570<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5571auto;text-indent:-.25in;mso-list:l15 level2 lfo21'><b style='mso-bidi-font-weight:
     5572normal'><a href="#Data"><![if !supportLists]><span style='mso-fareast-font-family:
     5573"Times New Roman";color:windowtext;font-weight:normal;text-decoration:none;
     5574text-underline:none'><span style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5575</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     5576none;text-underline:none'>Pawley delete </span><span style='color:windowtext;
     5577font-weight:normal;text-decoration:none;text-underline:none'>&#8211; this
     5578clears the set of Pawley reflections.</span></a></b></p>
     5579
     5580<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo20'><a
     5581href="#Data"><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman";
     5582color:windowtext;text-decoration:none;text-underline:none'><span
     5583style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5584</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     5585none;text-underline:none'>You can change the refine flags either by clicking on
     5586the box or by selecting one and then selecting the column (a single click on
     5587the column heading). Then type &#8216;y&#8217; to set the refine flags or
     5588&#8216;n&#8217; to clear the flags. You should deselect those reflections that
     5589fall below the lower limit or above the upper limit of the powder pattern
     5590otherwise you may have a singular matrix error in your Pawley refinement.</span></a></p>
     5591
     5592<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo20'><a
     5593href="#Data"><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman";
     5594color:windowtext;text-decoration:none;text-underline:none'><span
     5595style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5596</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     5597none;text-underline:none'>You can change the individual <span class=SpellE><span
     5598class=GramE>Fsq</span></span><span class=GramE>(</span><span class=SpellE>hkl</span>)
     5599values by selecting it, typing in the new value and then pressing enter or
     5600selecting somewhere else in the table.</span></a></p>
     5601
     5602<p class=MsoListParagraphCxSpLast><a href="#Data"><span style='color:windowtext;
     5603text-decoration:none;text-underline:none'><o:p>&nbsp;</o:p></span></a></p>
    45275604
    45285605<div class=MsoNormal align=center style='text-align:center'><span
    4529 style='mso-fareast-font-family:"Times New Roman"'>
     5606style='mso-fareast-font-family:"Times New Roman"'><a href="#Data"><span
     5607style='color:windowtext;text-decoration:none;text-underline:none'>
    45305608
    45315609<hr size=2 width="100%" align=center>
    45325610
    4533 </span></div>
     5611</span></a></span></div>
    45345612
    45355613<div class=MsoNormal align=center style='text-align:center'><span
    4536 style='mso-fareast-font-family:"Times New Roman"'>
     5614style='mso-fareast-font-family:"Times New Roman"'><a href="#Data"><span
     5615style='color:windowtext;text-decoration:none;text-underline:none'>
    45375616
    45385617<hr size=2 width="100%" align=center>
    45395618
    4540 </span></div>
    4541 
    4542 <h2><a name=Plots><span style='mso-fareast-font-family:"Times New Roman"'>3.
    4543 GSAS-II Plots Window</span></a><span style='mso-bookmark:Plots'></span><span
    4544 style='mso-fareast-font-family:"Times New Roman";font-weight:normal'> </span><span
    4545 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h2>
    4546 
    4547 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    4548 window presents all the graphical material as a multipage tabbed set of plots
    4549 utilizing the <span class=SpellE>matplotlib</span> python package. Each page
    4550 has a tool bar (at bottom in Windows) with the controls<o:p></o:p></span></p>
    4551 
    4552 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    4553 mso-no-proof:yes'><img border=0 width=225 height=31 id="_x0000_i1032"
    4554 src=graphbar.jpg
     5619</span></a></span></div>
     5620
     5621<h2><a name=Plots></a><a href="#Data"><span style='mso-bookmark:Plots'><span
     5622style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     5623none;text-underline:none'>3. GSAS-II Plots Window</span></span><span
     5624style='mso-bookmark:Plots'></span><span style='mso-fareast-font-family:"Times New Roman";
     5625color:windowtext;font-weight:normal;text-decoration:none;text-underline:none'> </span><span
     5626style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     5627none;text-underline:none'><o:p></o:p></span></a></h2>
     5628
     5629<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><a
     5630href="#Data"><span style='color:windowtext;text-decoration:none;text-underline:
     5631none'>This window presents all the graphical material as a multipage tabbed set
     5632of plots utilizing the <span class=SpellE>matplotlib</span> python package.
     5633Each page has a tool bar (at bottom in Windows) with the controls<o:p></o:p></span></a></span></p>
     5634
     5635<p class=MsoNormal><a href="#Data"><span style='mso-fareast-font-family:"Times New Roman";
     5636color:windowtext;mso-no-proof:yes;text-decoration:none;text-underline:none'><img
     5637border=0 width=225 height=31 id="_x0000_i1032" src=graphbar.jpg
    45555638alt="Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: D:\pyGSAS\help\graphbar.jpg"></span><span
    4556 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    4557 
    4558 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>These
    4559 are Home, Back, Forward, Pan, Zoom, Save and Help, respectively. <o:p></o:p></span></p>
     5639style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     5640none;text-underline:none'><o:p></o:p></span></a></p>
     5641
     5642<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><a
     5643href="graphbar.jpg"><span style='color:windowtext;text-decoration:none;
     5644text-underline:none'>These are <b style='mso-bidi-font-weight:normal'>Home</b>,
     5645<b style='mso-bidi-font-weight:normal'>Back</b>, <b style='mso-bidi-font-weight:
     5646normal'>Forward</b>, <b style='mso-bidi-font-weight:normal'>Pan</b>, <b
     5647style='mso-bidi-font-weight:normal'>Zoom</b>, <b style='mso-bidi-font-weight:
     5648normal'>Save</b> and <b style='mso-bidi-font-weight:normal'>Help</b>,
     5649respectively. <o:p></o:p></span></a></span></p>
    45605650
    45615651<ul type=disc>
    45625652 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4563      mso-list:l1 level1 lfo21;tab-stops:list .5in'><span style='mso-fareast-font-family:
    4564      "Times New Roman"'>Home: returns the plot to the initial scaling <o:p></o:p></span></li>
     5653     mso-list:l1 level1 lfo22;tab-stops:list .5in'><b style='mso-bidi-font-weight:
     5654     normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     5655     href="graphbar.jpg"><span style='color:windowtext;text-decoration:none;
     5656     text-underline:none'>Home</span><span style='color:windowtext;font-weight:
     5657     normal;text-decoration:none;text-underline:none'>: returns the plot to the
     5658     initial scaling <o:p></o:p></span></a></span></b></li>
    45655659 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4566      mso-list:l1 level1 lfo21;tab-stops:list .5in'><span style='mso-fareast-font-family:
    4567      "Times New Roman"'>Back: returns the plot to the previous scaling <o:p></o:p></span></li>
     5660     mso-list:l1 level1 lfo22;tab-stops:list .5in'><b style='mso-bidi-font-weight:
     5661     normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     5662     href="graphbar.jpg"><span style='color:windowtext;text-decoration:none;
     5663     text-underline:none'>Back</span><span style='color:windowtext;font-weight:
     5664     normal;text-decoration:none;text-underline:none'>: returns the plot to the
     5665     previous scaling <o:p></o:p></span></a></span></b></li>
    45685666 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4569      mso-list:l1 level1 lfo21;tab-stops:list .5in'><span style='mso-fareast-font-family:
    4570      "Times New Roman"'>Forward: reverses the action in the previous press(es)
    4571      of the Back button <o:p></o:p></span></li>
     5667     mso-list:l1 level1 lfo22;tab-stops:list .5in'><b style='mso-bidi-font-weight:
     5668     normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     5669     href="graphbar.jpg"><span style='color:windowtext;text-decoration:none;
     5670     text-underline:none'>Forward</span><span style='color:windowtext;
     5671     font-weight:normal;text-decoration:none;text-underline:none'>: reverses
     5672     the action in the previous press(es) of the Back button <o:p></o:p></span></a></span></b></li>
    45725673 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4573      mso-list:l1 level1 lfo21;tab-stops:list .5in'><span style='mso-fareast-font-family:
    4574      "Times New Roman"'>Pan: allows you to control panning across the plot
    4575      (press left mouse button) and zooming (press right mouse button), <o:p></o:p></span></li>
     5674     mso-list:l1 level1 lfo22;tab-stops:list .5in'><b style='mso-bidi-font-weight:
     5675     normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     5676     href="graphbar.jpg"><span style='color:windowtext;text-decoration:none;
     5677     text-underline:none'>Pan</span><span style='color:windowtext;font-weight:
     5678     normal;text-decoration:none;text-underline:none'>: allows you to control
     5679     panning across the plot (press left mouse button) and zooming (press right
     5680     mouse button), <o:p></o:p></span></a></span></b></li>
    45765681 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4577      mso-list:l1 level1 lfo21;tab-stops:list .5in'><span style='mso-fareast-font-family:
    4578      "Times New Roman"'>Zoom: allows you to select a portion of the plot (press
    4579      right mouse button &amp; drag for zoom box) for the next plot. <o:p></o:p></span></li>
     5682     mso-list:l1 level1 lfo22;tab-stops:list .5in'><b style='mso-bidi-font-weight:
     5683     normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
     5684     href="graphbar.jpg"><span style='color:windowtext;text-decoration:none;
     5685     text-underline:none'>Zoom</span><span style='color:windowtext;font-weight:
     5686     normal;text-decoration:none;text-underline:none'>: allows you to select a
     5687     portion of the plot (press right mouse button &amp; drag for zoom box) for
     5688     the next plot. <o:p></o:p></span></a></span></b></li>
    45805689 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4581      mso-list:l1 level1 lfo21;tab-stops:list .5in'><span style='mso-fareast-font-family:
    4582