Changeset 460


Ignore:
Timestamp:
Jan 31, 2012 3:40:48 PM (12 years ago)
Author:
vondreele
Message:

add more text to help/gsasII.html
finish best plane calcs
allow multiple atom selection from plot
begin torsion calc

Location:
trunk
Files:
5 edited

Legend:

Unmodified
Added
Removed

  • trunk/GSASIIgrid.py

    r459 r460  
    4646[ wxID_DRAWATOMSTYLE, wxID_DRAWATOMLABEL, wxID_DRAWATOMCOLOR, wxID_DRAWATOMRESETCOLOR,
    4747    wxID_DRAWVIEWPOINT, wxID_DRAWTRANSFORM, wxID_DRAWDELETE, wxID_DRAWFILLCELL,
    48     wxID_DRAWADDEQUIV, wxID_DRAWFILLCOORD, wxID_DRAWDISAGL, wxID_DRAWTORSION,
    49 ] = [wx.NewId() for _init_coll_DrawAtom_Items in range(12)]
     48    wxID_DRAWADDEQUIV, wxID_DRAWFILLCOORD, wxID_DRAWDISAGL, wxID_DRAWTORSION, wxID_DRAWPLANE,
     49] = [wx.NewId() for _init_coll_DrawAtom_Items in range(13)]
    5050
    5151[ wxID_IMCALIBRATE,wxID_IMRECALIBRATE,wxID_IMINTEGRATE, wxID_IMCLEARCALIB, 
    … …  
    509509        self.DrawAtomCompute.Append(id=wxID_DRAWDISAGL, kind=wx.ITEM_NORMAL,text='Distances & Angles',
    510510            help='Compute distances & angles for selected atoms')   
    511         self.DrawAtomCompute.Append(id=wxID_DRAWTORSION, kind=wx.ITEM_NORMAL,text='Torsions',
     511        self.DrawAtomCompute.Append(id=wxID_DRAWTORSION, kind=wx.ITEM_NORMAL,text='Torsion angle',
    512512            help='Compute torsion angle for 4 selected atoms')   
     513        self.DrawAtomCompute.Append(id=wxID_DRAWPLANE, kind=wx.ITEM_NORMAL,text='Best plane',
     514            help='Compute best plane for 3+ selected atoms')   
    513515           
    514516# end of GSAS-II menu definitions

  • trunk/GSASIIphsGUI.py

    r459 r460  
    10801080            if 'DisAglCtls' in generalData:
    10811081                DisAglCtls = generalData['DisAglCtls']
    1082 #            else:
    1083 #                DisAglCtls['Name'] = generalData['Name']
    1084 #                DisAglCtls['Factors'] = [0.85,0.85]
    1085 #                DisAglCtls['AtomTypes'] = generalData['AtomTypes']
    1086 #                DisAglCtls['BondRadii'] = generalData['BondRadii']
    1087 #                DisAglCtls['AngleRadii'] = generalData['AngleRadii']
    10881082            dlg = DisAglDialog(self,DisAglCtls,generalData)
    10891083            if dlg.ShowModal() == wx.ID_OK:
    … …  
    18341828    def OnDrawTorsion(event):
    18351829        indx = drawAtoms.GetSelectedRows()
    1836         print 'Future torsion calc for atoms',indx
    1837        
     1830        if len(indx) != 4:
     1831            print '**** ERROR - need 4 atoms for torsion calculation'
     1832            return
     1833        TorsionData = {}
     1834        drawingData = data['Drawing']
     1835        atomData = drawingData['Atoms']
     1836        colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
     1837        cx = colLabels.index('x')
     1838        cn = colLabels.index('Name')
     1839        xyz = []
     1840        for i,atom in enumerate(atomData):
     1841            if i in indx:
     1842                xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+4]) #also gets Sym Op
     1843        TorsionData['Atoms'] = xyz
     1844        generalData = data['General']
     1845        TorsionData['Name'] = generalData['Name']
     1846        TorsionData['SGData'] = generalData['SGData']
     1847        TorsionData['Cell'] = generalData['Cell'][1:] #+ volume
     1848        if 'pId' in data:
     1849            TorsionData['pId'] = data['pId']
     1850            TorsionData['covData'] = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,self.root, 'Covariance'))
     1851        G2str.Torsion(TorsionData)
     1852       
     1853    def OnDrawPlane(event):
     1854        indx = drawAtoms.GetSelectedRows()
     1855        if len(indx) < 3:
     1856            print '**** ERROR - need 3+ atoms for plane calculation'
     1857            return
     1858        PlaneData = {}
     1859        drawingData = data['Drawing']
     1860        atomData = drawingData['Atoms']
     1861        colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
     1862        cx = colLabels.index('x')
     1863        cn = colLabels.index('Name')
     1864        xyz = []
     1865        for i,atom in enumerate(atomData):
     1866            if i in indx:
     1867                xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3])
     1868        generalData = data['General']
     1869        PlaneData['Name'] = generalData['Name']
     1870        PlaneData['Atoms'] = xyz
     1871        PlaneData['Cell'] = generalData['Cell'][1:] #+ volume
     1872        G2str.BestPlane(PlaneData)
     1873   
    18381874    def OnDrawDistAngle(event):
    18391875        indx = drawAtoms.GetSelectedRows()
    … …  
    30983134            self.dataFrame.Bind(wx.EVT_MENU, OnDrawDistAngle, id=G2gd.wxID_DRAWDISAGL)
    30993135            self.dataFrame.Bind(wx.EVT_MENU, OnDrawTorsion, id=G2gd.wxID_DRAWTORSION)
     3136            self.dataFrame.Bind(wx.EVT_MENU, OnDrawPlane, id=G2gd.wxID_DRAWPLANE)
    31003137            UpdateDrawAtoms()
    31013138            G2plt.PlotStructure(self,data)

  • trunk/GSASIIplot.py

    r456 r460  
    21842184        self.G2plotNB.status.SetStatusText('Drawing saved to: '+Fname,1)
    21852185   
    2186     def GetTruePosition(xy):
     2186    def GetTruePosition(xy,Add=False):
    21872187        View = glGetIntegerv(GL_VIEWPORT)
    21882188        Proj = glGetDoublev(GL_PROJECTION_MATRIX)
    21892189        Model = glGetDoublev(GL_MODELVIEW_MATRIX)
    21902190        Zmax = 1.
     2191        if Add:
     2192            Indx = GetSelectedAtoms()
    21912193        for i,atom in enumerate(drawAtoms):
    21922194            x,y,z = atom[cx:cx+3]
    … …  
    21952197            if np.allclose(xy,XY,atol=10) and Z < Zmax:
    21962198                Zmax = Z
    2197                 SetSelectedAtoms(i)
     2199                try:
     2200                    Indx.remove(i)
     2201                    ClearSelectedAtoms()
     2202                    for id in Indx:
     2203                        SetSelectedAtoms(id,Add)
     2204                except:
     2205                    SetSelectedAtoms(i,Add)
    21982206                   
    21992207    def OnMouseDown(event):
    22002208        xy = event.GetPosition()
    22012209        if event.ShiftDown():
    2202             GetTruePosition(xy)
     2210            if event.LeftIsDown():
     2211                GetTruePosition(xy)
     2212            elif event.RightIsDown():
     2213                GetTruePosition(xy,True)
    22032214        else:
    22042215            drawingData['Rotation'][3] = xy
    … …  
    22062217       
    22072218    def OnMouseMove(event):
     2219        if event.ShiftDown():
     2220            return       
    22082221        newxy = event.GetPosition()
    22092222        page = getSelection()
    … …  
    22172230            x,y,z = drawingData['testPos'][0]
    22182231            self.G2plotNB.status.SetStatusText('moving test point %.4f,%.4f,%.4f'%(x,y,z),1)
    2219                
    2220                
     2232                               
    22212233        if event.Dragging() and not event.ControlDown():
    22222234            if event.LeftIsDown():
    … …  
    22352247       
    22362248    def OnMouseWheel(event):
     2249        if event.ShiftDown():
     2250            return
    22372251        drawingData['cameraPos'] += event.GetWheelRotation()/24
    22382252        drawingData['cameraPos'] = max(10,min(500,drawingData['cameraPos']))
    … …  
    22712285                self.dataDisplay.GetPage(page).ClearSelection()      #this is the Atoms grid in Atoms
    22722286                   
    2273     def SetSelectedAtoms(ind):
     2287    def SetSelectedAtoms(ind,Add=False):
    22742288        page = getSelection()
    22752289        if page:
    22762290            if self.dataDisplay.GetPageText(page) == 'Draw Atoms':
    2277                 self.dataDisplay.GetPage(page).SelectRow(ind)      #this is the Atoms grid in Draw Atoms
     2291                self.dataDisplay.GetPage(page).SelectRow(ind,Add)      #this is the Atoms grid in Draw Atoms
    22782292            elif self.dataDisplay.GetPageText(page) == 'Atoms':
    22792293                Id = drawAtoms[ind][-2]

  • trunk/GSASIIstruct.py

    r459 r460  
    26732673                val = '%8.4f'%(dist[4])
    26742674            print '  %8s%10s+(%4d) %12s'%(dist[1].ljust(8),dist[2].ljust(10),dist[3],val.center(12)),line
    2675        
     2675
     2676def Torsion(TorsionData):
     2677
     2678    def ShowBanner(name):
     2679        print 80*'*'
     2680        print '   Torsion angle for phase '+name
     2681        print 80*'*','\n'
     2682
     2683    ShowBanner(TorsionData['Name'])
     2684    SGData = TorsionData['SGData']
     2685    SGtext = G2spc.SGPrint(SGData)
     2686    for line in SGtext: print line
     2687    Cell = TorsionData['Cell']
     2688   
     2689    Amat,Bmat = G2lat.cell2AB(Cell[:6])
     2690    covData = {}
     2691    if 'covData' in TorsionData:   
     2692        covData = TorsionData['covData']
     2693        covMatrix = covData['covMatrix']
     2694        varyList = covData['varyList']
     2695        pfx = str(TorsionData['pId'])+'::'
     2696        A = G2lat.cell2A(Cell[:6])
     2697        cellSig = getCellEsd(pfx,SGData,A,covData)
     2698        names = [' a = ',' b = ',' c = ',' alpha = ',' beta = ',' gamma = ',' Volume = ']
     2699        valEsd = [G2mth.ValEsd(Cell[i],cellSig[i],True) for i in range(7)]
     2700        line = '\n Unit cell:'
     2701        for name,vals in zip(names,valEsd):
     2702            line += name+vals 
     2703        print line
     2704    else:
     2705        print '\n Unit cell: a = ','%.5f'%(Cell[0]),' b = ','%.5f'%(Cell[1]),' c = ','%.5f'%(Cell[2]), \
     2706            ' alpha = ','%.3f'%(Cell[3]),' beta = ','%.3f'%(Cell[4]),' gamma = ', \
     2707            '%.3f'%(Cell[5]),' volume = ','%.3f'%(Cell[6])
     2708    for atom in TorsionData['Atoms']:
     2709        print atom
     2710       
     2711def BestPlane(PlaneData):
     2712
     2713    def ShowBanner(name):
     2714        print 80*'*'
     2715        print '   Best plane result for phase '+name
     2716        print 80*'*','\n'
     2717
     2718    ShowBanner(PlaneData['Name'])
     2719
     2720#    Cell = PlaneData['Cell']   
     2721#    Amat,Bmat = G2lat.cell2AB(Cell[:6])
     2722#       
     2723#    Atoms = PlaneData['Atoms']
     2724#    sumXYZ = np.zeros(3)
     2725#    XYZ = []
     2726#    Natoms = len(Atoms)
     2727#    for atom in Atoms:
     2728#        xyz = np.array(atom[3:6])
     2729#        XYZ.append(xyz)
     2730#        sumXYZ += xyz
     2731#    sumXYZ /= Natoms
     2732#    XYZ = np.array(XYZ)-sumXYZ
     2733#    XYZ = np.inner(Amat,XYZ).T
     2734#    Zmat = np.zeros((3,3))
     2735#    print ' Selected atoms: Cartesian coordinates centered at',sumXYZ
     2736#    Evec,Emat = nl.eig(Zmat)
     2737#    Evec = np.sqrt(Evec)/(Natoms-3)
     2738#    Order = np.argsort(Evec)
     2739#    print [Evec[Order[i]] for i in [2,1,0]]   
     2740#    XYZ = np.inner(XYZ,Emat.T).T
     2741#    XYZ = np.array([XYZ[Order[2]],XYZ[Order[1]],XYZ[Order[0]]]).T
     2742#    print ' Atoms in Cartesian best plane coordinates:'
     2743#    for i,xyz in enumerate(XYZ):
     2744#        print Atoms[i][1],xyz
     2745
     2746    Cell = PlaneData['Cell']   
     2747    Amat,Bmat = G2lat.cell2AB(Cell[:6])       
     2748    Atoms = PlaneData['Atoms']
     2749    sumXYZ = np.zeros(3)
     2750    XYZ = []
     2751    Natoms = len(Atoms)
     2752    for atom in Atoms:
     2753        xyz = np.array(atom[3:6])
     2754        XYZ.append(xyz)
     2755        sumXYZ += xyz
     2756    sumXYZ /= Natoms
     2757    XYZ = np.array(XYZ)-sumXYZ
     2758    XYZ = np.inner(Amat,XYZ).T
     2759    Zmat = np.zeros((3,3))
     2760    for i,xyz in enumerate(XYZ):
     2761        Zmat += np.outer(xyz.T,xyz)
     2762    print ' Selected atoms centered at %10.5f %10.5f %10.5f'%(sumXYZ[0],sumXYZ[1],sumXYZ[2])
     2763    Evec,Emat = nl.eig(Zmat)
     2764    Evec = np.sqrt(Evec)/(Natoms-3)
     2765    Order = np.argsort(Evec)
     2766    XYZ = np.inner(XYZ,Emat.T).T
     2767    XYZ = np.array([XYZ[Order[2]],XYZ[Order[1]],XYZ[Order[0]]]).T
     2768    print ' Atoms in Cartesian best plane coordinates:'
     2769    print ' Name         X         Y         Z'
     2770    for i,xyz in enumerate(XYZ):
     2771        print ' %6s%10.3f%10.3f%10.3f'%(Atoms[i][1].ljust(6),xyz[0],xyz[1],xyz[2])
     2772    print '\n Best plane RMS X =%8.3f, Y =%8.3f, Z =%8.3f'%(Evec[Order[2]],Evec[Order[1]],Evec[Order[0]])   
     2773
    26762774           
    26772775def main():

  • trunk/help/gsasII.html

    r457 r460  
    2525  <o:Author>Von Dreele</o:Author>
    2626  <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>25</o:Revision>
    28   <o:TotalTime>1625</o:TotalTime>
     27  <o:Revision>28</o:Revision>
     28  <o:TotalTime>1786</o:TotalTime>
    2929  <o:Created>2011-11-28T16:49:00Z</o:Created>
    30   <o:LastSaved>2012-01-23T21:39:00Z</o:LastSaved>
    31   <o:Pages>5</o:Pages>
    32   <o:Words>2599</o:Words>
    33   <o:Characters>14815</o:Characters>
     30  <o:LastSaved>2012-01-31T21:14:00Z</o:LastSaved>
     31  <o:Pages>6</o:Pages>
     32  <o:Words>3855</o:Words>
     33  <o:Characters>21980</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    35   <o:Lines>123</o:Lines>
    36   <o:Paragraphs>34</o:Paragraphs>
    37   <o:CharactersWithSpaces>17380</o:CharactersWithSpaces>
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     36  <o:Paragraphs>51</o:Paragraphs>
     37  <o:CharactersWithSpaces>25784</o:CharactersWithSpaces>
    3838  <o:Version>12.00</o:Version>
    3939 </o:DocumentProperties>
    4040</xml><![endif]-->
    41 <link rel=dataStoreItem href="gsasII_files/item0001.xml"
    42 target="gsasII_files/props0002.xml">
     41<link rel=dataStoreItem href="gsasII_files/item0006.xml"
     42target="gsasII_files/props0007.xml">
    4343<link rel=themeData href="gsasII_files/themedata.thmx">
    4444<link rel=colorSchemeMapping href="gsasII_files/colorschememapping.xml">
    … …  
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    349349 @font-face
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    … …  
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    812 @list l2:level2
     858@list l3:level2
    813859        {mso-level-tab-stop:1.0in;
    814860        mso-level-number-position:left;
    815861        text-indent:-.25in;}
    816 @list l2:level3
     862@list l3:level3
    817863        {mso-level-tab-stop:1.5in;
    818864        mso-level-number-position:left;
    819865        text-indent:-.25in;}
    820 @list l2:level4
     866@list l3:level4
    821867        {mso-level-tab-stop:2.0in;
    822868        mso-level-number-position:left;
    823869        text-indent:-.25in;}
    824 @list l2:level5
     870@list l3:level5
    825871        {mso-level-tab-stop:2.5in;
    826872        mso-level-number-position:left;
    827873        text-indent:-.25in;}
    828 @list l2:level6
     874@list l3:level6
    829875        {mso-level-tab-stop:3.0in;
    830876        mso-level-number-position:left;
    831877        text-indent:-.25in;}
    832 @list l2:level7
     878@list l3:level7
    833879        {mso-level-tab-stop:3.5in;
    834880        mso-level-number-position:left;
    835881        text-indent:-.25in;}
    836 @list l2:level8
     882@list l3:level8
    837883        {mso-level-tab-stop:4.0in;
    838884        mso-level-number-position:left;
    839885        text-indent:-.25in;}
    840 @list l2:level9
     886@list l3:level9
    841887        {mso-level-tab-stop:4.5in;
    842888        mso-level-number-position:left;
    843889        text-indent:-.25in;}
    844 @list l3
     890@list l4
    845891        {mso-list-id:734669460;
    846892        mso-list-type:hybrid;
    847         mso-list-template-ids:1679557810 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    848 @list l3:level1
     893        mso-list-template-ids:1215081880 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     894@list l4:level1
    849895        {mso-level-tab-stop:none;
    850896        mso-level-number-position:left;
    851897        text-indent:-.25in;}
    852 @list l3:level2
     898@list l4:level2
    853899        {mso-level-tab-stop:1.0in;
    854900        mso-level-number-position:left;
    855901        text-indent:-.25in;}
    856 @list l3:level3
     902@list l4:level3
    857903        {mso-level-tab-stop:1.5in;
    858904        mso-level-number-position:left;
    859905        text-indent:-.25in;}
    860 @list l3:level4
     906@list l4:level4
    861907        {mso-level-tab-stop:2.0in;
    862908        mso-level-number-position:left;
    863909        text-indent:-.25in;}
    864 @list l3:level5
     910@list l4:level5
    865911        {mso-level-tab-stop:2.5in;
    866912        mso-level-number-position:left;
    867913        text-indent:-.25in;}
    868 @list l3:level6
     914@list l4:level6
    869915        {mso-level-tab-stop:3.0in;
    870916        mso-level-number-position:left;
    871917        text-indent:-.25in;}
    872 @list l3:level7
     918@list l4:level7
    873919        {mso-level-tab-stop:3.5in;
    874920        mso-level-number-position:left;
    875921        text-indent:-.25in;}
    876 @list l3:level8
     922@list l4:level8
    877923        {mso-level-tab-stop:4.0in;
    878924        mso-level-number-position:left;
    879925        text-indent:-.25in;}
    880 @list l3:level9
     926@list l4:level9
    881927        {mso-level-tab-stop:4.5in;
    882928        mso-level-number-position:left;
    883929        text-indent:-.25in;}
    884 @list l4
     930@list l5
     931        {mso-list-id:919948450;
     932        mso-list-type:hybrid;
     933        mso-list-template-ids:-1587136908 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     934@list l5:level1
     935        {mso-level-tab-stop:none;
     936        mso-level-number-position:left;
     937        text-indent:-.25in;}
     938@list l5:level2
     939        {mso-level-tab-stop:1.0in;
     940        mso-level-number-position:left;
     941        text-indent:-.25in;}
     942@list l5:level3
     943        {mso-level-tab-stop:1.5in;
     944        mso-level-number-position:left;
     945        text-indent:-.25in;}
     946@list l5:level4
     947        {mso-level-tab-stop:2.0in;
     948        mso-level-number-position:left;
     949        text-indent:-.25in;}
     950@list l5:level5
     951        {mso-level-tab-stop:2.5in;
     952        mso-level-number-position:left;
     953        text-indent:-.25in;}
     954@list l5:level6
     955        {mso-level-tab-stop:3.0in;
     956        mso-level-number-position:left;
     957        text-indent:-.25in;}
     958@list l5:level7
     959        {mso-level-tab-stop:3.5in;
     960        mso-level-number-position:left;
     961        text-indent:-.25in;}
     962@list l5:level8
     963        {mso-level-tab-stop:4.0in;
     964        mso-level-number-position:left;
     965        text-indent:-.25in;}
     966@list l5:level9
     967        {mso-level-tab-stop:4.5in;
     968        mso-level-number-position:left;
     969        text-indent:-.25in;}
     970@list l6
    885971        {mso-list-id:1035230400;
    886972        mso-list-type:hybrid;
    887973        mso-list-template-ids:-191352120 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    888 @list l4:level1
     974@list l6:level1
    889975        {mso-level-tab-stop:none;
    890976        mso-level-number-position:left;
    891977        text-indent:-.25in;}
    892 @list l4:level2
     978@list l6:level2
    893979        {mso-level-number-format:alpha-lower;
    894980        mso-level-tab-stop:none;
    895981        mso-level-number-position:left;
    896982        text-indent:-.25in;}
    897 @list l4:level3
     983@list l6:level3
    898984        {mso-level-tab-stop:1.5in;
    899985        mso-level-number-position:left;
    900986        text-indent:-.25in;}
    901 @list l4:level4
     987@list l6:level4
    902988        {mso-level-tab-stop:2.0in;
    903989        mso-level-number-position:left;
    904990        text-indent:-.25in;}
    905 @list l4:level5
     991@list l6:level5
    906992        {mso-level-tab-stop:2.5in;
    907993        mso-level-number-position:left;
    908994        text-indent:-.25in;}
    909 @list l4:level6
     995@list l6:level6
    910996        {mso-level-tab-stop:3.0in;
    911997        mso-level-number-position:left;
    912998        text-indent:-.25in;}
    913 @list l4:level7
     999@list l6:level7
    9141000        {mso-level-tab-stop:3.5in;
    9151001        mso-level-number-position:left;
    9161002        text-indent:-.25in;}
    917 @list l4:level8
     1003@list l6:level8
    9181004        {mso-level-tab-stop:4.0in;
    9191005        mso-level-number-position:left;
    9201006        text-indent:-.25in;}
    921 @list l4:level9
     1007@list l6:level9
    9221008        {mso-level-tab-stop:4.5in;
    9231009        mso-level-number-position:left;
    9241010        text-indent:-.25in;}
    925 @list l5
     1011@list l7
     1012        {mso-list-id:1092893336;
     1013        mso-list-type:hybrid;
     1014        mso-list-template-ids:678328898 1814840374 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1015@list l7:level1
     1016        {mso-level-number-format:alpha-lower;
     1017        mso-level-tab-stop:none;
     1018        mso-level-number-position:left;
     1019        margin-left:1.0in;
     1020        text-indent:-.25in;}
     1021@list l8
     1022        {mso-list-id:1115830170;
     1023        mso-list-type:hybrid;
     1024        mso-list-template-ids:1445361610 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1025@list l8:level1
     1026        {mso-level-tab-stop:none;
     1027        mso-level-number-position:left;
     1028        text-indent:-.25in;}
     1029@list l8:level2
     1030        {mso-level-tab-stop:1.0in;
     1031        mso-level-number-position:left;
     1032        text-indent:-.25in;}
     1033@list l8:level3
     1034        {mso-level-tab-stop:1.5in;
     1035        mso-level-number-position:left;
     1036        text-indent:-.25in;}
     1037@list l8:level4
     1038        {mso-level-tab-stop:2.0in;
     1039        mso-level-number-position:left;
     1040        text-indent:-.25in;}
     1041@list l8:level5
     1042        {mso-level-tab-stop:2.5in;
     1043        mso-level-number-position:left;
     1044        text-indent:-.25in;}
     1045@list l8:level6
     1046        {mso-level-tab-stop:3.0in;
     1047        mso-level-number-position:left;
     1048        text-indent:-.25in;}
     1049@list l8:level7
     1050        {mso-level-tab-stop:3.5in;
     1051        mso-level-number-position:left;
     1052        text-indent:-.25in;}
     1053@list l8:level8
     1054        {mso-level-tab-stop:4.0in;
     1055        mso-level-number-position:left;
     1056        text-indent:-.25in;}
     1057@list l8:level9
     1058        {mso-level-tab-stop:4.5in;
     1059        mso-level-number-position:left;
     1060        text-indent:-.25in;}
     1061@list l9
     1062        {mso-list-id:1162892763;
     1063        mso-list-type:hybrid;
     1064        mso-list-template-ids:2091276960 -1984140816 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1065@list l9:level1
     1066        {mso-level-number-format:alpha-lower;
     1067        mso-level-tab-stop:none;
     1068        mso-level-number-position:left;
     1069        margin-left:1.0in;
     1070        text-indent:-.25in;}
     1071@list l10
     1072        {mso-list-id:1323200535;
     1073        mso-list-type:hybrid;
     1074        mso-list-template-ids:-720724778 859726762 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1075@list l10:level1
     1076        {mso-level-number-format:alpha-lower;
     1077        mso-level-tab-stop:none;
     1078        mso-level-number-position:left;
     1079        margin-left:1.0in;
     1080        text-indent:-.25in;}
     1081@list l11
    9261082        {mso-list-id:1326516832;
    9271083        mso-list-type:hybrid;
    9281084        mso-list-template-ids:1433942448 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    929 @list l5:level1
     1085@list l11:level1
    9301086        {mso-level-tab-stop:none;
    9311087        mso-level-number-position:left;
    9321088        text-indent:-.25in;}
    933 @list l5:level2
     1089@list l11:level2
    9341090        {mso-level-tab-stop:1.0in;
    9351091        mso-level-number-position:left;
    9361092        text-indent:-.25in;}
    937 @list l5:level3
     1093@list l11:level3
    9381094        {mso-level-tab-stop:1.5in;
    9391095        mso-level-number-position:left;
    9401096        text-indent:-.25in;}
    941 @list l5:level4
     1097@list l11:level4
    9421098        {mso-level-tab-stop:2.0in;
    9431099        mso-level-number-position:left;
    9441100        text-indent:-.25in;}
    945 @list l5:level5
     1101@list l11:level5
    9461102        {mso-level-tab-stop:2.5in;
    9471103        mso-level-number-position:left;
    9481104        text-indent:-.25in;}
    949 @list l5:level6
     1105@list l11:level6
    9501106        {mso-level-tab-stop:3.0in;
    9511107        mso-level-number-position:left;
    9521108        text-indent:-.25in;}
    953 @list l5:level7
     1109@list l11:level7
    9541110        {mso-level-tab-stop:3.5in;
    9551111        mso-level-number-position:left;
    9561112        text-indent:-.25in;}
    957 @list l5:level8
     1113@list l11:level8
    9581114        {mso-level-tab-stop:4.0in;
    9591115        mso-level-number-position:left;
    9601116        text-indent:-.25in;}
    961 @list l5:level9
     1117@list l11:level9
    9621118        {mso-level-tab-stop:4.5in;
    9631119        mso-level-number-position:left;
    9641120        text-indent:-.25in;}
    965 @list l6
     1121@list l12
     1122        {mso-list-id:1453328047;
     1123        mso-list-type:hybrid;
     1124        mso-list-template-ids:768896778 -756651182 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1125@list l12:level1
     1126        {mso-level-number-format:alpha-lower;
     1127        mso-level-tab-stop:none;
     1128        mso-level-number-position:left;
     1129        margin-left:1.0in;
     1130        text-indent:-.25in;
     1131        mso-ansi-font-weight:normal;}
     1132@list l13
    9661133        {mso-list-id:1602683002;
    9671134        mso-list-type:hybrid;
    9681135        mso-list-template-ids:120980256 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    969 @list l6:level1
     1136@list l13:level1
    9701137        {mso-level-tab-stop:none;
    9711138        mso-level-number-position:left;
    9721139        text-indent:-.25in;}
    973 @list l6:level2
     1140@list l13:level2
    9741141        {mso-level-number-format:alpha-lower;
    9751142        mso-level-tab-stop:none;
    9761143        mso-level-number-position:left;
    9771144        text-indent:-.25in;}
    978 @list l6:level3
     1145@list l13:level3
    9791146        {mso-level-tab-stop:1.5in;
    9801147        mso-level-number-position:left;
    9811148        text-indent:-.25in;}
    982 @list l6:level4
     1149@list l13:level4
    9831150        {mso-level-tab-stop:2.0in;
    9841151        mso-level-number-position:left;
    9851152        text-indent:-.25in;}
    986 @list l6:level5
     1153@list l13:level5
    9871154        {mso-level-tab-stop:2.5in;
    9881155        mso-level-number-position:left;
    9891156        text-indent:-.25in;}
    990 @list l6:level6
     1157@list l13:level6
    9911158        {mso-level-tab-stop:3.0in;
    9921159        mso-level-number-position:left;
    9931160        text-indent:-.25in;}
    994 @list l6:level7
     1161@list l13:level7
    9951162        {mso-level-tab-stop:3.5in;
    9961163        mso-level-number-position:left;
    9971164        text-indent:-.25in;}
    998 @list l6:level8
     1165@list l13:level8
    9991166        {mso-level-tab-stop:4.0in;
    10001167        mso-level-number-position:left;
    10011168        text-indent:-.25in;}
    1002 @list l6:level9
     1169@list l13:level9
    10031170        {mso-level-tab-stop:4.5in;
    10041171        mso-level-number-position:left;
    10051172        text-indent:-.25in;}
    1006 @list l7
     1173@list l14
     1174        {mso-list-id:1669404025;
     1175        mso-list-type:hybrid;
     1176        mso-list-template-ids:-879317700 1141245230 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1177@list l14:level1
     1178        {mso-level-number-format:alpha-lower;
     1179        mso-level-tab-stop:none;
     1180        mso-level-number-position:left;
     1181        margin-left:1.0in;
     1182        text-indent:-.25in;
     1183        mso-ansi-font-weight:normal;}
     1184@list l15
     1185        {mso-list-id:1988123269;
     1186        mso-list-type:hybrid;
     1187        mso-list-template-ids:176320334 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1188@list l15:level1
     1189        {mso-level-tab-stop:none;
     1190        mso-level-number-position:left;
     1191        text-indent:-.25in;}
     1192@list l15:level2
     1193        {mso-level-tab-stop:1.0in;
     1194        mso-level-number-position:left;
     1195        text-indent:-.25in;}
     1196@list l15:level3
     1197        {mso-level-tab-stop:1.5in;
     1198        mso-level-number-position:left;
     1199        text-indent:-.25in;}
     1200@list l15:level4
     1201        {mso-level-tab-stop:2.0in;
     1202        mso-level-number-position:left;
     1203        text-indent:-.25in;}
     1204@list l15:level5
     1205        {mso-level-tab-stop:2.5in;
     1206        mso-level-number-position:left;
     1207        text-indent:-.25in;}
     1208@list l15:level6
     1209        {mso-level-tab-stop:3.0in;
     1210        mso-level-number-position:left;
     1211        text-indent:-.25in;}
     1212@list l15:level7
     1213        {mso-level-tab-stop:3.5in;
     1214        mso-level-number-position:left;
     1215        text-indent:-.25in;}
     1216@list l15:level8
     1217        {mso-level-tab-stop:4.0in;
     1218        mso-level-number-position:left;
     1219        text-indent:-.25in;}
     1220@list l15:level9
     1221        {mso-level-tab-stop:4.5in;
     1222        mso-level-number-position:left;
     1223        text-indent:-.25in;}
     1224@list l16
    10071225        {mso-list-id:2029942403;
    10081226        mso-list-type:hybrid;
    10091227        mso-list-template-ids:-1051437922 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    1010 @list l7:level1
     1228@list l16:level1
    10111229        {mso-level-tab-stop:none;
    10121230        mso-level-number-position:left;
    10131231        text-indent:-.25in;}
    1014 @list l7:level2
     1232@list l16:level2
    10151233        {mso-level-tab-stop:1.0in;
    10161234        mso-level-number-position:left;
    10171235        text-indent:-.25in;}
    1018 @list l7:level3
     1236@list l16:level3
    10191237        {mso-level-tab-stop:1.5in;
    10201238        mso-level-number-position:left;
    10211239        text-indent:-.25in;}
    1022 @list l7:level4
     1240@list l16:level4
    10231241        {mso-level-tab-stop:2.0in;
    10241242        mso-level-number-position:left;
    10251243        text-indent:-.25in;}
    1026 @list l7:level5
     1244@list l16:level5
    10271245        {mso-level-tab-stop:2.5in;
    10281246        mso-level-number-position:left;
    10291247        text-indent:-.25in;}
    1030 @list l7:level6
     1248@list l16:level6
    10311249        {mso-level-tab-stop:3.0in;
    10321250        mso-level-number-position:left;
    10331251        text-indent:-.25in;}
    1034 @list l7:level7
     1252@list l16:level7
    10351253        {mso-level-tab-stop:3.5in;
    10361254        mso-level-number-position:left;
    10371255        text-indent:-.25in;}
    1038 @list l7:level8
     1256@list l16:level8
    10391257        {mso-level-tab-stop:4.0in;
    10401258        mso-level-number-position:left;
    10411259        text-indent:-.25in;}
    1042 @list l7:level9
     1260@list l16:level9
    10431261        {mso-level-tab-stop:4.5in;
    10441262        mso-level-number-position:left;
    … …  
    10711289<link href=gsasIIfav.png rel="SHORTCUT ICON">
    10721290<!--[if gte mso 9]><xml>
    1073  <o:shapedefaults v:ext="edit" spidmax="7170"/>
     1291 <o:shapedefaults v:ext="edit" spidmax="9218"/>
    10741292</xml><![endif]--><!--[if gte mso 9]><xml>
    10751293 <o:shapelayout v:ext="edit">
    … …  
    11021320 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
    11031321 <o:lock v:ext="edit" aspectratio="t"/>
    1104 </v:shapetype><v:shape id="Picture_x0020_2" o:spid="_x0000_s1036" type="#_x0000_t75"
     1322</v:shapetype><v:shape id="Picture_x0020_2" o:spid="_x0000_s1038" type="#_x0000_t75"
    11051323 alt="GSAS-II logo" style='position:absolute;margin-left:56pt;margin-top:0;
    11061324 width:96pt;height:96pt;z-index:1;visibility:visible;mso-wrap-style:square;
    … …  
    11541372as outlined below: <o:p></o:p></span></p>
    11551373
    1156 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
     1374<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo1'><![if !supportLists]><span
    11571375style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    11581376style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    … …  
    11601378
    11611379<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1162 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1380auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    11631381style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    11641382style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    11661384saved GSAS-II project file (name.gpx). If you currently have a project file
    11671385open, you are asked if it is OK to over write it; Cancel will cancel the
    1168 process.</p>
    1169 
    1170 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1171 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1386process. <b style='mso-bidi-font-weight:normal'>NB</b>: you may open a backup <span
     1387class=SpellE>gpx</span> file (e.g. name.bak3.gpx) to recover a previous version
     1388of your project. Remember to <b style='mso-bidi-font-weight:normal'>Save As</b>&#8230;
     1389to e.g. name.gpx to overwrite the current version. Otherwise you may get
     1390backups of your backup file (e.g. name.bak3.bak0.gpx, etc.).</p>
     1391
     1392<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     1393auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    11721394style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    11731395style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    11811403
    11821404<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1183 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1405auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    11841406style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    11851407style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    11911413
    11921414<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1193 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1415auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    11941416style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    11951417style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    12001422
    12011423<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1202 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1424auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    12031425style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    12041426style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    12091431option) GSAS-II; useful for escaping from GSAS-II if needed.</span></p>
    12101432
    1211 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
     1433<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo1'><![if !supportLists]><span
    12121434style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    12131435style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    … …  
    12151437
    12161438<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1217 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1439auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    12181440style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    12191441style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    12291451
    12301452<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1231 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1453auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    12321454style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    12331455style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    12421464
    12431465<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1244 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1466auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    12451467style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    12461468style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    12511473
    12521474<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1253 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1475auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    12541476style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    12551477style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    12571479
    12581480<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1259 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1481auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    12601482style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    12611483style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    12631485
    12641486<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1265 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1487auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    12661488style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    12671489style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    12691491
    12701492<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1271 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1493auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    12721494style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    12731495style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    12751497
    12761498<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1277 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1499auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    12781500style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
    12791501style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    12811503
    12821504<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1283 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1505auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    12841506style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span
    12851507style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    … …  
    12881510
    12891511<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1290 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1512auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    12911513style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>j.<span
    12921514style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    … …  
    12941516data</b> - </p>
    12951517
    1296 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
     1518<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo1'><![if !supportLists]><span
    12971519style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    12981520style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    … …  
    13001522
    13011523<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1302 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1524auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    13031525style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    13041526style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    13061528
    13071529<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1308 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1530auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    13091531style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    13101532style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    13131535
    13141536<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1315 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1537auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    13161538style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    13171539style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    13191541
    13201542<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1321 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1543auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    13221544style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    13231545style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    13251547
    13261548<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1327 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1549auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    13281550style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    13291551style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    13301552style='mso-bidi-font-weight:normal'>Solve</b> - </p>
    13311553
    1332 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
     1554<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo1'><![if !supportLists]><span
    13331555style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    13341556style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    … …  
    13361558
    13371559<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1338 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1560auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    13391561style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    13401562style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    13421564
    13431565<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1344 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1566auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    13451567style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    13461568style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    13481570
    13491571<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1350 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1572auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    13511573style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    13521574style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    13541576
    13551577<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1356 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1578auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    13571579style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    13581580style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    13591581style='mso-bidi-font-weight:normal'>Import HKLs&#8230;</b> - </p>
    13601582
    1361 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
     1583<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo1'><![if !supportLists]><span
    13621584style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    13631585style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    … …  
    13651587
    13661588<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1367 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1589auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    13681590style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    13691591style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    13711593
    13721594<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1373 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1595auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    13741596style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    13751597style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    13771599
    13781600<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1379 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1601auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    13801602style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    13811603style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    13831605
    13841606<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1385 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1607auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    13861608style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    13871609style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    13891611
    13901612<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1391 auto;text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1613auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    13921614style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    13931615style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    13951617
    13961618<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    1397 text-indent:-.25in;mso-list:l4 level2 lfo2'><![if !supportLists]><span
     1619text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
    13981620style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    13991621style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    14611683<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
    14621684
    1463 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l5 level1 lfo4'><![if !supportLists]><span
     1685<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l11 level1 lfo2'><![if !supportLists]><span
    14641686style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    14651687style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    14661688style='mso-fareast-font-family:"Times New Roman"'>Select whether the refinement
    14671689uses &#8216;analytic <span class=SpellE>Jacobian</span>&#8217;, &#8216;analytic
    1468 Hessian&#8217; or &#8216;numeric&#8217; derivatives. The latter is slower and
     1690Hessian&#8217; or &#8216;numeric&#8217; derivatives. The last is slower and
    14691691perhaps a bit less accurate, but may be needed if the analytic functions are
    1470 not fully developed. The <span class=SpellE>Jacobian</span> matrix is shaped N x
    1471 M (parameters x observations) and is much larger than the Hessian matrix which
    1472 is shaped M x M (parameters x parameters). Generally use &#8216;analytic
     1692not fully developed. The <span class=SpellE>Jacobian</span> matrix is shaped N
     1693x M (parameters x observations) and is much larger than the Hessian matrix
     1694which is shaped M x M (parameters x parameters). Generally use &#8216;analytic
    14731695Hessian&#8217; for routine work.<o:p></o:p></span></p>
    14741696
    1475 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo4'><![if !supportLists]><span
     1697<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo2'><![if !supportLists]><span
    14761698style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    14771699style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    … …  
    14831705to 1.0.<o:p></o:p></span></p>
    14841706
    1485 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo4'><![if !supportLists]><span
     1707<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo2'><![if !supportLists]><span
    14861708style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    14871709style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    1488 style='mso-fareast-font-family:"Times New Roman"'>If &#8216;analytic Jacobean&#8217;
    1489 is chosen then select &#8216;Initial shift factor&#8217; for the first cycle of
    1490 refinement. This value is modified by the least squares routine. The allowed
    1491 range is 10<sup>-5</sup> to 100. Smaller values may be needed if your initial <span
    1492 class=GramE>refinement</span> trials immediately diverge, however make sure
    1493 your starting parameter values are &#8216;reasonable&#8217;. The selected
    1494 default (=1.0) normally gives good performance.<o:p></o:p></span></p>
    1495 
    1496 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo4'><![if !supportLists]><span
     1710style='mso-fareast-font-family:"Times New Roman"'>If &#8216;analytic
     1711Jacobean&#8217; is chosen then select &#8216;Initial shift factor&#8217; for
     1712the first cycle of refinement. This value is modified by the least squares
     1713routine. The allowed range is 10<sup>-5</sup> to 100. Smaller values may be
     1714needed if your initial <span class=GramE>refinement</span> trials immediately
     1715diverge, however make sure your starting parameter values are
     1716&#8216;reasonable&#8217;. The selected default (=1.0) normally gives good
     1717performance.<o:p></o:p></span></p>
     1718
     1719<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo2'><![if !supportLists]><span
    14971720style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    14981721style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    1499 style='mso-fareast-font-family:"Times New Roman"'>If &#8216;analytic Hessian&#8217;
    1500 is chosen then select &#8216;Max cycles&#8217;, the maximum number of least
    1501 squares cycles to be performed. Choices are given in the pull down selection;
    1502 the default is 3 cycles.<o:p></o:p></span></p>
    1503 
    1504 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l5 level1 lfo4'><![if !supportLists]><span
     1722style='mso-fareast-font-family:"Times New Roman"'>If &#8216;analytic
     1723Hessian&#8217; is chosen then select &#8216;Max cycles&#8217;, the maximum
     1724number of least squares cycles to be performed. Choices are given in the pull
     1725down selection; the default is 3 cycles.<o:p></o:p></span></p>
     1726
     1727<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l11 level1 lfo2'><![if !supportLists]><span
    15051728style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    15061729style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    … …  
    15331756<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
    15341757
    1535 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo6'><![if !supportLists]><span
     1758<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l13 level1 lfo3'><![if !supportLists]><span
    15361759style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    15371760style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    … …  
    15401763the &#8216;Edit menu.<o:p></o:p></span></p>
    15411764
    1542 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo6'><![if !supportLists]><span
     1765<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo3'><![if !supportLists]><span
    15431766style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    15441767style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    … …  
    15471770
    15481771<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1549 auto;text-indent:-.25in;mso-list:l6 level2 lfo6'><![if !supportLists]><span
     1772auto;text-indent:-.25in;mso-list:l13 level2 lfo3'><![if !supportLists]><span
    15501773style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    15511774style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    … …  
    15651788
    15661789<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1567 auto;text-indent:-.25in;mso-list:l6 level2 lfo6'><![if !supportLists]><span
     1790auto;text-indent:-.25in;mso-list:l13 level2 lfo3'><![if !supportLists]><span
    15681791style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    15691792style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    15841807
    15851808<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1586 auto;text-indent:-.25in;mso-list:l6 level2 lfo6'><![if !supportLists]><span
     1809auto;text-indent:-.25in;mso-list:l13 level2 lfo3'><![if !supportLists]><span
    15871810style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    15881811style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    15961819the first one. Choose those and press OK. Cancel in either dialog will cancel
    15971820the operation. The equivalenced parameters will show as an equation of the form
    1598 M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>+&#8230;=C; the multipliers
    1599 M1, <span class=GramE>M2, &#8230;</span> and C can be changed via the
    1600 &#8216;Edit&#8217; button. The keyword &#8216;CONSTR&#8217; marks it as a
     1821M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>+&#8230;=C; the
     1822multipliers M1, <span class=GramE>M2, &#8230;</span> and C can be changed via
     1823the &#8216;Edit&#8217; button. The keyword &#8216;CONSTR&#8217; marks it as a
    16011824constraint. A Delete button can be used to remove it.<o:p></o:p></span></p>
    16021825
    16031826<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    1604 text-indent:-.25in;mso-list:l6 level2 lfo6'><![if !supportLists]><span
     1827text-indent:-.25in;mso-list:l13 level2 lfo3'><![if !supportLists]><span
    16051828style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    16061829style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    … …  
    16191842window... <o:p></o:p></span></p>
    16201843
    1621 <h4><a name=Limits><span style='mso-fareast-font-family:"Times New Roman"'>Limits</span></a><span
    1622 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h4>
    1623 
    1624 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    1625 window shows the limits in position to be used in any fitting for this powder
    1626 pattern. The &#8216;original&#8217; values are obtained from the minimum &amp;
    1627 maximum values in the powder pattern. You can modify &#8216;changed&#8217; as
    1628 needed.<o:p></o:p></span></p>
    1629 
    16301844<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
    16311845
    1632 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo8'><![if !supportLists]><span
     1846<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
    16331847style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    16341848style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    … …  
    16421856operation.<o:p></o:p></span></p>
    16431857
    1644 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo8'><![if !supportLists]><span
     1858<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
    16451859style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    16461860style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    … …  
    17081922<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>When
    17091923a phase is selected from the <a href="#Data_tree">data tree</a>, parameters are
    1710 show from that selected phase in a tabbed window. Clicking on the tab raises
    1711 the windows listed below. <o:p></o:p></span></p>
     1924shown for that selected phase in a tabbed window. Clicking on the tab raises
     1925the windows listed below. Each tab is identified by the underlined phrase in
     1926the following:<o:p></o:p></span></p>
    17121927
    17131928<h4><a name=General><u>General</u> Phase Parameters</a></h4>
    … …  
    17161931
    17171932<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    1718 is used for overall parameters describing the phase such as the space group,
     1933gives overall parameters describing the phase such as the name, space group,
    17191934the unit cell parameters and overall parameters for the atom present in the
    17201935phase. <a name=Data><o:p></o:p></a></span></p>
    … …  
    17341949<span style='mso-bookmark:Draw_Options'></span>
    17351950
    1736 <h4><span style='mso-bookmark:Texture'><a name="Draw_Atoms"><u>Draw Atoms</u></a></span></h4>
     1951<h4><span style='mso-bookmark:Texture'><a name="Draw_Atoms"><u>Draw Atoms<o:p></o:p></u></a></span></h4>
     1952
     1953<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-bookmark:
     1954Draw_Atoms'>This gives a list of the atoms and bonds that are to be rendered as
     1955lines, van <span class=SpellE>der</span> Waals radii balls, sticks, balls &amp;
     1956sticks, ellipsoids &amp; sticks or <span class=SpellE>polyhedra</span>. There
     1957are two menus for this tab; Edit allows modification of the list of atoms to be
     1958rendered and Compute gives some options for geometric characterization of
     1959selected atoms.</span></span></p>
     1960
     1961<h5><span style='mso-bookmark:Texture'><span style='mso-bookmark:Draw_Atoms'><span
     1962style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></span></span></h5>
     1963
     1964<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l5 level1 lfo5'><span
     1965style='mso-bookmark:Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
     1966style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
     1967style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Atom
     1968Selection from table: select individual atoms by a left click of the mouse when
     1969pointed at the left most column (atom numbers) of the atom display; hold down
     1970the Ctrl key to add to your selection; a previously selected atom will be
     1971deselected. A selected atom will be highlighted (in grey) and the atom will be
     1972shown in green on the plot. Selection without the Ctrl key will clear previous
     1973selections. A double left click in the (empty) upper left box will select or
     1974deselect all atoms.</span></span></p>
     1975
     1976<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo5'><span
     1977style='mso-bookmark:Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
     1978style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
     1979style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Atom
     1980Selection from plot: select an atom by a left click of the mouse when pointed
     1981at the center of the displayed atom, it will turn green if successful and the
     1982corresponding entry in the table will be highlighted (in grey); any previous
     1983selections will be cleared. To add to .your selection use the right mouse
     1984button; if a previously selection is reselected it is removed from the
     1985selection list. <b style='mso-bidi-font-weight:normal'>NB</b>: beware of atoms
     1986that are hiding behind the one you are trying to select, they may be selected inadvertently.
     1987You can rotate the structure anytime during the selection process.</span></span></p>
     1988
     1989<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo5'><span
     1990style='mso-bookmark:Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
     1991style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
     1992style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Double
     1993left click a Name, Type and Sym Op column heading: a dialog box is shown that
     1994allows you to select all atoms with that characteristic. For example, selecting
     1995the Type column will show all the atom types; your choice will then cause all
     1996those atoms to be selected.</span></span></p>
     1997
     1998<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo5'><span
     1999style='mso-bookmark:Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
     2000style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
     2001style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Double
     2002left click a Style, Label or Color column: a dialog box is shown that allows
     2003you to select a rendering option for all the atoms. For Color a color choice
     2004dialog is displayed that covers the entire color spectrum. Choose a color by
     2005any of the means available, press the &#8220;Add to Custom Colors&#8221;,
     2006select that color in the Custom colors display and then press OK. <b
     2007style='mso-bidi-font-weight:normal'>NB</b>: selecting Color will make all atoms
     2008have the same color and for Style &#8220;blank&#8221; means the atoms
     2009aren&#8217;t rendered and thus the plot will not show any atoms or bonds!</span></span></p>
     2010
     2011<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo5'><span
     2012style='mso-bookmark:Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
     2013style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
     2014style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     2015&#8216;<b style='mso-bidi-font-weight:normal'>Edit&#8217; - </b>The edit menu
     2016shows operations that can be performed on your selected atoms. You must select
     2017one or more atoms before using any of the menu items.</span></span></p>
     2018
     2019<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2020auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
     2021Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
     2022style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
     2023style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2024style='mso-bidi-font-weight:normal'>Atom style</b> &#8211; select the rendering
     2025style for the selected atoms</span></span></p>
     2026
     2027<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2028auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
     2029Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
     2030style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
     2031style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2032style='mso-bidi-font-weight:normal'>Atom label</b> &#8211; select the item to
     2033be shown as a label for each atom in selection. The choices are: none, type,
     2034name or number.</span></span></p>
     2035
     2036<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2037auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
     2038Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
     2039style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
     2040style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2041style='mso-bidi-font-weight:normal'>Atom color</b> &#8211; select the color for
     2042the atom; a color choice dialog is displayed that covers the entire color
     2043spectrum. Choose a color by any of the means available, press the &#8220;Add to
     2044Custom Colors&#8221;, select that color in the Custom colors display and then
     2045press OK.</span></span></p>
     2046
     2047<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2048auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
     2049Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
     2050style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
     2051style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2052style='mso-bidi-font-weight:normal'>Reset atom colors</b> &#8211; return the
     2053atom color back to their defaults for the selected atoms.</span></span></p>
     2054
     2055<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2056auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
     2057Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
     2058style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
     2059style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2060style='mso-bidi-font-weight:normal'>View point</b> &#8211; position the plot
     2061view point to the first atom in the selection.</span></span></p>
     2062
     2063<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2064auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
     2065Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
     2066style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
     2067style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2068style='mso-bidi-font-weight:normal'>Add atoms</b> &#8211; using the selected
     2069atoms, new ones are added to the bottom of the list after applying your choice
     2070of symmetry operator and unit cell translation selected via a dialog display.
     2071Duplicate atom positions are not retained. Any anisotropic thermal displacement
     2072parameters (<span class=SpellE>Uij</span>) will be transformed as appropriate.</span></span></p>
     2073
     2074<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2075auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
     2076Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
     2077style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
     2078style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2079style='mso-bidi-font-weight:normal'>Transform atoms</b> &#8211; apply a
     2080symmetry operator and unit cell translation to the set of selected atoms; they
     2081will be changed in place. Any anisotropic thermal displacement parameters (<span
     2082class=SpellE>Uij</span>) will be transformed as appropriate.</span></span></p>
     2083
     2084<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2085auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
     2086Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
     2087style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
     2088style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2089style='mso-bidi-font-weight:normal'>Fill CN-sphere</b> &#8211; using the atoms
     2090currently in the draw atom table, find all atoms that belong in the
     2091coordination sphere around the selected atoms via unit cell translations. NB:
     2092symmetry operations are not used in this search.</span></span></p>
     2093
     2094<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2095auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
     2096Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
     2097style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span
     2098style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2099</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Fill unit
     2100cell</b> - using the atoms currently in the draw atom table, find all atoms
     2101that fall inside or on the edge/surface/corners of the unit cell. This
     2102operation is frequently performed before Fill CN-sphere.</span></span></p>
     2103
     2104<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2105auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
     2106Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
     2107style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>j.<span
     2108style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2109</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete
     2110atoms</b> &#8211; clear the entire draw atom table; it is then refilled from
     2111the Atoms table. You should do this operation after any changes in the Atoms
     2112table, e.g. by a structure refinement.</span></span></p>
     2113
     2114<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo5'><span
     2115style='mso-bookmark:Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
     2116style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
     2117style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     2118&#8216;<b style='mso-bidi-font-weight:normal'>Compute&#8217;</b> - The compute
     2119menu gives a choice of geometric calculations to be performed with the selected
     2120atoms. You must select the appropriate number of atoms for these to work.</span></span></p>
     2121
     2122<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2123auto;text-indent:-.25in;mso-list:l9 level1 lfo16'><span style='mso-bookmark:
     2124Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
     2125style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
     2126style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2127style='mso-bidi-font-weight:normal'>Distance Angles</b> &#8211; not developed
     2128yet&#8230;</span></span></p>
     2129
     2130<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2131auto;text-indent:-.25in;mso-list:l9 level1 lfo16'><span style='mso-bookmark:
     2132Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
     2133style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
     2134style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2135style='mso-bidi-font-weight:normal'>Torsion angle</b> &#8211; when 4 atoms are
     2136selected, a torsion angle will be found for them. The atoms in the selection
     2137are then reordered so that the A1-A4 distance is longest with the other two in
     2138distance order between; the torsion angle is a right hand angle about the A2-A3
     2139vector for the sequence of atoms A1-A2-A3-A4. An estimated standard deviation
     2140is given for the torsion angle if a current variance-covariance matrix is
     2141available. The result is shown on the console window; it may be cut &amp;
     2142pasted to another application (e.g. Microsoft Word).</span></span></p>
     2143
     2144<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
     2145text-indent:-.25in;mso-list:l9 level1 lfo16'><span style='mso-bookmark:Texture'><span
     2146style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span style='mso-fareast-font-family:
     2147"Times New Roman"'><span style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2148</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Best
     2149plane</b> &#8211; when 3 or more atoms are selected, a best plane is determined
     2150for them. The result is shown on the console window; it may be cut &amp; pasted
     2151to another application (e.g. Microsoft Word). Shown are the atom coordinates
     2152transformed to Cartesian best plane coordinates where the largest range is over
     2153the X-axis and the smallest is over the Z-axis with the origin at the <span
     2154class=SpellE>unweighted</span> center of the selection. Root mean square
     2155displacements along each axis for the best plane are also listed. The Z-axis
     2156RMS value indicates the flatness of the proposed plane. <b style='mso-bidi-font-weight:
     2157normal'>NB</b>: if you select e.g. all atoms then Best plane will give
     2158Cartesian coordinates for these atoms with respect to a coordinate system where
     2159the X-axis is along the longest axis of the atom grouping and the Z-axis is
     2160along the shortest distance. The origin is at the <span class=SpellE>unweighted</span>
     2161center of the selected atoms.</span></span></p>
    17372162
    17382163<span style='mso-bookmark:Draw_Atoms'></span>
    … …  
    17542179<span style='mso-bookmark:Comments'></span>
    17552180
    1756 <h4><span style='mso-bookmark:Texture'><a name=Background><span
    1757 style='mso-fareast-font-family:"Times New Roman"'>Background</span></a></span><span
     2181<h4><span style='mso-bookmark:Texture'><a name=Background></a><a name=Limits><span
     2182style='mso-bookmark:Background'><span style='mso-fareast-font-family:"Times New Roman"'>Limits</span></span></a></span><span
     2183style='mso-bookmark:Texture'><span style='mso-bookmark:Background'><span
     2184style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></span></h4>
     2185
     2186<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-bookmark:
     2187Background'><span style='mso-fareast-font-family:"Times New Roman"'>This window
     2188shows the limits in position to be used in any fitting for this powder pattern.
     2189The &#8216;original&#8217; values are obtained from the minimum &amp; maximum
     2190values in the powder pattern. You can modify &#8216;changed&#8217; as needed.<o:p></o:p></span></span></span></p>
     2191
     2192<h5><span style='mso-bookmark:Texture'><span style='mso-bookmark:Background'><span
     2193style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></span></span></h5>
     2194
     2195<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l16 level1 lfo8'><span
     2196style='mso-bookmark:Texture'><span style='mso-bookmark:Background'><![if !supportLists]><span
     2197style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
     2198style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2199style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
     2200style='mso-bidi-font-weight:normal'>File</b>&#8217; &#8211; <o:p></o:p></span></span></span></p>
     2201
     2202<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2203auto;text-indent:-.25in;mso-list:l14 level1 lfo17'><span style='mso-bookmark:
     2204Texture'><span style='mso-bookmark:Background'><![if !supportLists]><span
     2205style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
     2206style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2207style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b></span></span><span
     2208style='mso-bookmark:Texture'><span style='mso-bookmark:Background'><span
     2209style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the limits
     2210shown to other selected powder patterns. If used, a dialog box (Copy Parameters)
     2211will appear showing the list of available powder patterns, you can copy the limits
     2212parameters to any or all of them; select &#8216;All&#8217; to copy them to all
     2213patterns. Then select &#8216;OK&#8217; to do the copy; &#8216;Cancel&#8217; to
     2214cancel the operation.<o:p></o:p></span></span></span></p>
     2215
     2216<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
     2217text-indent:-.25in;mso-list:l14 level1 lfo17'><span style='mso-bookmark:Texture'><span
     2218style='mso-bookmark:Background'><![if !supportLists]><span style='mso-fareast-font-family:
     2219"Times New Roman"'><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2220</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>Modify
     2221the values of &#8216;changed&#8217;; this can be done by entering the desired
     2222value into the appropriate boxes or by dragging the limit bars (left &#8211; vertical
     2223green dashed line, right &#8211; vertical red dashed line) into position. A
     2224left or right mouse click on a data point on the plot will set the associated
     2225limit.<o:p></o:p></span></span></span></p>
     2226
     2227<h4><span style='mso-bookmark:Texture'><span style='mso-bookmark:Background'><span
     2228style='mso-fareast-font-family:"Times New Roman"'>Background</span></span></span><span
    17582229style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></h4>
    17592230
    … …  
    17652236"Times New Roman"'>What can I do here?<o:p></o:p></span></span></h5>
    17662237
    1767 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l7 level1 lfo10'><span
    1768 style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
    1769 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    1770 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>Menu
    1771 &#8216;<b style='mso-bidi-font-weight:normal'>File</b>&#8217; &#8211; <b
    1772 style='mso-bidi-font-weight:normal'>Copy</b> &#8211; this copies the background
    1773 parameters shown to other selected powder patterns. If used, a dialog box (Copy
    1774 Parameters) will appear showing the list of available powder patterns, you can
    1775 copy the background parameters to any or all of them; select &#8216;All&#8217;
    1776 to copy them to all patterns. Then select &#8216;OK&#8217; to do the copy;
    1777 &#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></span></p>
    1778 
    1779 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo10'><span
     2238<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l16 level1 lfo8'><span
    17802239style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
    17812240"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    1782 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>You
    1783 can select a different Background function from the pull down tab.<o:p></o:p></span></span></p>
    1784 
    1785 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo10'><span
     2241</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>Menu
     2242&#8216;<b style='mso-bidi-font-weight:normal'>File</b>&#8217; &#8211; <o:p></o:p></span></span></p>
     2243
     2244<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2245auto;text-indent:-.25in;mso-list:l14 level1 lfo17'><span style='mso-bookmark:
     2246Texture'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span
     2247style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2248</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     2249style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b></span><span
     2250style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'>
     2251&#8211; this copies the background parameters shown to other selected powder
     2252patterns. If used, a dialog box (Copy Parameters) will appear showing the list
     2253of available powder patterns, you can copy the background parameters to any or
     2254all of them; select &#8216;All&#8217; to copy them to all patterns. Then select
     2255&#8216;OK&#8217; to do the copy; &#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></span></p>
     2256
     2257<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo8'><span
    17862258style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
    17872259"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    17882260</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>You
    1789 can choose to refine/not refine the background coefficients.<o:p></o:p></span></span></p>
    1790 
    1791 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo10'><span
     2261can select a different Background function from the pull down tab.<o:p></o:p></span></span></p>
     2262
     2263<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo8'><span
    17922264style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
    17932265"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    17942266</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>You
    1795 can select the number of background coefficients to be used (1-36).<o:p></o:p></span></span></p>
    1796 
    1797 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l7 level1 lfo10'><span
     2267can choose to refine/not refine the background coefficients.<o:p></o:p></span></span></p>
     2268
     2269<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo8'><span
    17982270style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
    17992271"Times New Roman"'><span style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2272</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>You
     2273can select the number of background coefficients to be used (1-36).<o:p></o:p></span></span></p>
     2274
     2275<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo8'><span
     2276style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
     2277"Times New Roman"'><span style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    18002278</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>You
    18012279can change individual background coefficient values. Enter the value then press
    … …  
    18032281new value.<o:p></o:p></span></span></p>
    18042282
     2283<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo8'><span
     2284style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
     2285"Times New Roman"'><span style='mso-list:Ignore'>7.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2286</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>You
     2287can introduce one or more Debye scattering terms into the background. For each
     2288one you should enter a sensible value for &#8216;R&#8217; &#8211; an expected <span
     2289class=SpellE>interatomic</span> distance in an amorphous phase is appropriate.
     2290Select parameters to refine; usually start with the &#8216;A&#8217;
     2291coefficients.<o:p></o:p></span></span></p>
     2292
     2293<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l16 level1 lfo8'><span
     2294style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
     2295"Times New Roman"'><span style='mso-list:Ignore'>8.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2296</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>You
     2297can introduce single Bragg peaks into the background. For each you should
     2298specify at least the position. Select parameters to refine; usually start with
     2299the &#8216;<span class=SpellE>int</span>&#8217; coefficients.<o:p></o:p></span></span></p>
     2300
    18052301<h4><span style='mso-bookmark:Texture'><a name="Instrument_Parameters"><span
    18062302style='mso-fareast-font-family:"Times New Roman"'>Instrument Parameters</span></a></span><span
    … …  
    18082304
    18092305<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
    1810 "Times New Roman"'>This window... <o:p></o:p></span></span></p>
    1811 
    1812 <h4><span style='mso-bookmark:Texture'><a name="Sample_Parameters"><span
    1813 style='mso-fareast-font-family:"Times New Roman"'>Sample Parameters</span></a></span><span
     2306"Times New Roman"'>This window shows the instrument parameters for the selected
     2307powder data set. <o:p></o:p></span></span></p>
     2308
     2309<h5><span style='mso-bookmark:Texture'><a name="Sample_Parameters"><span
     2310style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></a></span></h5>
     2311
     2312<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l4 level1 lfo9'><span
     2313style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><![if !supportLists]><span
     2314style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
     2315style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2316style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
     2317style='mso-bidi-font-weight:normal'>Operations</b>&#8217; &#8211; <o:p></o:p></span></span></span></p>
     2318
     2319<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2320auto;text-indent:-.25in;mso-list:l12 level1 lfo18'><span style='mso-bookmark:
     2321Texture'><span style='mso-bookmark:Sample_Parameters'><![if !supportLists]><span
     2322style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
     2323style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2324style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Reset
     2325profile </span></b></span></span><span style='mso-bookmark:Texture'><span
     2326style='mso-bookmark:Sample_Parameters'><span style='mso-fareast-font-family:
     2327"Times New Roman"'>&#8211; resets the values for the instrument parameters to
     2328the default values shown in parentheses for each entry.<o:p></o:p></span></span></span></p>
     2329
     2330<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2331auto;text-indent:-.25in;mso-list:l12 level1 lfo18'><span style='mso-bookmark:
     2332Texture'><span style='mso-bookmark:Sample_Parameters'><![if !supportLists]><span
     2333style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
     2334style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2335style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b></span></span><span
     2336style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><span
     2337style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the instrument
     2338parameters shown to other selected powder patterns. If used, a dialog box (Copy
     2339Parameters) will appear showing the list of available powder patterns, you can
     2340copy the instrument parameters to any or all of them; select &#8216;All&#8217;
     2341to copy them to all patterns. Then select &#8216;OK&#8217; to do the copy;
     2342&#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></span></span></p>
     2343
     2344<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2345auto;text-indent:-.25in;mso-list:l12 level1 lfo18'><span style='mso-bookmark:
     2346Texture'><span style='mso-bookmark:Sample_Parameters'><![if !supportLists]><span
     2347style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
     2348style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2349style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change
     2350radiation</span></b></span></span><span style='mso-bookmark:Texture'><span
     2351style='mso-bookmark:Sample_Parameters'><span style='mso-fareast-font-family:
     2352"Times New Roman"'> &#8211; this changes the radiation between single
     2353wavelength (e.g. for synchrotron source) and K</span></span></span><span
     2354style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><sub><span
     2355style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub></span></span><span
     2356style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><sub><span
     2357style='mso-fareast-font-family:"Times New Roman"'>1</span></sub></span></span><span
     2358style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><span
     2359style='mso-fareast-font-family:"Times New Roman"'>/K</span></span></span><span
     2360style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><sub><span
     2361style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub></span></span><span
     2362style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><sub><span
     2363style='mso-fareast-font-family:"Times New Roman"'>2</span></sub></span></span><span
     2364style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><span
     2365style='mso-fareast-font-family:"Times New Roman"'> wavelength pairs (e.g. a laboratory
     2366tube source).<o:p></o:p></span></span></span></p>
     2367
     2368<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo9'><span
     2369style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><![if !supportLists]><span
     2370style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
     2371style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2372style='mso-fareast-font-family:"Times New Roman"'>You can change any of the
     2373profile coefficients<o:p></o:p></span></span></span></p>
     2374
     2375<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l4 level1 lfo9'><span
     2376style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><![if !supportLists]><span
     2377style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
     2378style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2379style='mso-fareast-font-family:"Times New Roman"'>You can choose to refine any
     2380profile coefficients. <b style='mso-bidi-font-weight:normal'>NB</b>: In certain
     2381circumstances some choices are ignored e.g. Zero is not refined during peak
     2382fitting. Also some choices may lead to unstable refinement, e.g. <span
     2383class=GramE>Lam</span> refinement and lattice parameter refinement. Examine the
     2384&#8216;</span></span></span><a href="#Covariance"><span style='mso-bookmark:
     2385Texture'><span style='mso-bookmark:Sample_Parameters'><span style='mso-fareast-font-family:
     2386"Times New Roman"'>Covariance&#8217;</span></span></span><span
     2387style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'></span></span></a><span
     2388style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><span
     2389style='mso-fareast-font-family:"Times New Roman"'> display for highly
     2390correlated parameters.<o:p></o:p></span></span></span></p>
     2391
     2392<h4><span style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><span
     2393style='mso-fareast-font-family:"Times New Roman"'>Sample Parameters</span></span></span><span
    18142394style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></h4>
    18152395
    … …  
    18542434"Times New Roman"'>What can I do here?<o:p></o:p></span></span></h5>
    18552435
    1856 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l3 level1 lfo12'><span
     2436<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l4 level1 lfo9'><span
    18572437style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
    1858 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2438"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    18592439</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>Menu
    18602440&#8216;<b style='mso-bidi-font-weight:normal'>Operations</b>&#8217; &#8211; <b
    … …  
    18722452table to the position shown here.<o:p></o:p></span></span></p>
    18732453
    1874 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l3 level1 lfo12'><span
     2454<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l4 level1 lfo9'><span
    18752455style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
    1876 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2456"Times New Roman"'><span style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    18772457</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>You
    18782458may deselect individual peaks from indexing by <span class=SpellE>unchecking</span>
    … …  
    19312511<ul type=disc>
    19322512 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    1933      mso-list:l0 level1 lfo13;tab-stops:list .5in'><span style='mso-bookmark:
     2513     mso-list:l0 level1 lfo10;tab-stops:list .5in'><span style='mso-bookmark:
    19342514     Texture'><span style='mso-fareast-font-family:"Times New Roman"'>Home:
    19352515     returns the plot to the initial scaling <o:p></o:p></span></span></li>
    19362516 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    1937      mso-list:l0 level1 lfo13;tab-stops:list .5in'><span style='mso-bookmark:
     2517     mso-list:l0 level1 lfo10;tab-stops:list .5in'><span style='mso-bookmark:
    19382518     Texture'><span style='mso-fareast-font-family:"Times New Roman"'>Back:
    19392519     returns the plot to the previous scaling <o:p></o:p></span></span></li>
    19402520 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    1941      mso-list:l0 level1 lfo13;tab-stops:list .5in'><span style='mso-bookmark:
     2521     mso-list:l0 level1 lfo10;tab-stops:list .5in'><span style='mso-bookmark:
    19422522     Texture'><span style='mso-fareast-font-family:"Times New Roman"'>Forward:
    19432523     reverses the action in the previous press(es) of the Back button <o:p></o:p></span></span></li>
    19442524 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    1945      mso-list:l0 level1 lfo13;tab-stops:list .5in'><span style='mso-bookmark:
     2525     mso-list:l0 level1 lfo10;tab-stops:list .5in'><span style='mso-bookmark:
    19462526     Texture'><span style='mso-fareast-font-family:"Times New Roman"'>Pan:
    19472527     allows you to control panning across the plot (press left mouse button)
    19482528     and zooming (press right mouse button), <o:p></o:p></span></span></li>
    19492529 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    1950      mso-list:l0 level1 lfo13;tab-stops:list .5in'><span style='mso-bookmark:
     2530     mso-list:l0 level1 lfo10;tab-stops:list .5in'><span style='mso-bookmark:
    19512531     Texture'><span style='mso-fareast-font-family:"Times New Roman"'>Zoom:
    19522532     allows you to select a portion of the plot (press right mouse button &amp;
    19532533     drag for zoom box) for the next plot. <o:p></o:p></span></span></li>
    19542534 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    1955      mso-list:l0 level1 lfo13;tab-stops:list .5in'><span style='mso-bookmark:
     2535     mso-list:l0 level1 lfo10;tab-stops:list .5in'><span style='mso-bookmark:
    19562536     Texture'><span style='mso-fareast-font-family:"Times New Roman"'>Save:
    19572537     allows you to save the currently displayed plot in one of several
    19582538     graphical formats suitable for printing or insertion in a document. The <o:p></o:p></span></span></li>
    19592539 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    1960      mso-list:l0 level1 lfo13;tab-stops:list .5in'><span style='mso-bookmark:
     2540     mso-list:l0 level1 lfo10;tab-stops:list .5in'><span style='mso-bookmark:
    19612541     Texture'><span style='mso-fareast-font-family:"Times New Roman"'>Help:
    19622542     accesses GSASII help on the specific plot type. <o:p></o:p></span></span></li>
    … …  
    20062586"Times New Roman"'>What can I do here?<o:p></o:p></span></span></h5>
    20072587
    2008 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo15'><span
     2588<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l3 level1 lfo11'><span
    20092589style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
    20102590"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    … …  
    20152595are shown in the tool tip and the status bar.</span></p>
    20162596
    2017 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo15'><span
     2597<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l3 level1 lfo11'><span
    20182598style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
    20192599"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
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