Changeset 519


Ignore:
Timestamp:
Mar 11, 2012 12:50:03 PM (10 years ago)
Author:
vondreele
Message:

fixes to ViewParmDialog? try to get size right
add copy of refinement flags to various parameters
put some comment section breaks in
fix to eA derivative & wRp in seq refinement
add to help/gsasII.html

Location:
trunk
Files:
6 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASII.py

    r515 r519  
    534534                            Tmax = max(data[0])
    535535                            self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[(Tmin,Tmax),[Tmin,Tmax]])
    536                             self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',1,3,1.0,0.0,0.0],
     536                            self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',True,3,1.0,0.0,0.0],
    537537                                {'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
    538538       
     
    932932                        self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Comments'),Comments)                   
    933933                        self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Limits'),[tuple(Xminmax),Xminmax])
    934                         self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',1,3,1.0,0.0,0.0],
     934                        self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Background'),[['chebyschev',True,3,1.0,0.0,0.0],
    935935                            {'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}])
    936936                        self.PatternTree.SetItemPyData(self.PatternTree.AppendItem(Id,text='Instrument Parameters'),Inst)
     
    15361536    class ViewParmDialog(wx.Dialog):
    15371537        def __init__(self,parent,title,parmDict):
    1538             wx.Dialog.__init__(self,parent,-1,title,size=(260,430),
     1538            wx.Dialog.__init__(self,parent,-1,title,size=(300,430),
    15391539                pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
    1540             panel = wx.Panel(self,size=(260,430))
     1540            panel = wx.Panel(self,size=(300,430))
    15411541            parmNames = parmDict.keys()
    15421542            parmNames.sort()
     
    15491549                    pass
    15501550            parmTable = wx.TextCtrl(panel,-1,parmText,
    1551                 style=wx.TE_MULTILINE|wx.TE_READONLY,size=(250,400))
     1551                style=wx.TE_MULTILINE|wx.TE_READONLY,size=(290,400))
    15521552            mainSizer = wx.BoxSizer(wx.VERTICAL)
    15531553            mainSizer.Add(parmTable)
  • trunk/GSASIIgrid.py

    r513 r519  
    6767] = [wx.NewId() for item in range(3)]
    6868
    69 [ wxID_BACKCOPY,wxID_LIMITCOPY,wxID_SAMPLECOPY,
    70 ] = [wx.NewId() for item in range(3)]
    71 
    72 [ wxID_INSTPRMRESET,wxID_CHANGEWAVETYPE,wxID_INSTCOPY,
    73 ] = [wx.NewId() for item in range(3)]
     69[ wxID_BACKCOPY,wxID_LIMITCOPY,wxID_SAMPLECOPY, wxID_BACKFLAGCOPY, wxID_SAMPLEFLAGCOPY,
     70] = [wx.NewId() for item in range(5)]
     71
     72[ wxID_INSTPRMRESET,wxID_CHANGEWAVETYPE,wxID_INSTCOPY, wxID_INSTFLAGCOPY,
     73] = [wx.NewId() for item in range(4)]
    7474
    7575[ wxID_UNDO,wxID_LSQPEAKFIT,wxID_LSQONECYCLE,wxID_RESETSIGGAM,wxID_CLEARPEAKS,
     
    298298        self.BackEdit.Append(id=wxID_BACKCOPY, kind=wx.ITEM_NORMAL,text='Copy',
    299299            help='Copy background parameters to other histograms')
     300        self.BackEdit.Append(id=wxID_BACKFLAGCOPY, kind=wx.ITEM_NORMAL,text='Copy flags',
     301            help='Copy background refinement flags to other histograms')
    300302           
    301303# PDR / Instrument Parameters
     
    308310        self.InstEdit.Append(help='Copy instrument profile parameters to other histograms',
    309311            id=wxID_INSTCOPY, kind=wx.ITEM_NORMAL,text='Copy')
     312        self.InstEdit.Append(id=wxID_INSTFLAGCOPY, kind=wx.ITEM_NORMAL,text='Copy flags',
     313            help='Copy instrument parameter refinement flags to other histograms')
    310314        self.InstEdit.Append(help='Change radiation type (Ka12 - synch)',
    311315            id=wxID_CHANGEWAVETYPE, kind=wx.ITEM_NORMAL,text='Change radiation')
     
    318322        self.SampleEdit.Append(id=wxID_SAMPLECOPY, kind=wx.ITEM_NORMAL,text='Copy',
    319323            help='Copy refinable sample parameters to other histograms')
     324        self.SampleEdit.Append(id=wxID_SAMPLEFLAGCOPY, kind=wx.ITEM_NORMAL,text='Copy flags',
     325            help='Copy sample parameter refinement flags to other histograms')
    320326
    321327# PDR / Peak List
  • trunk/GSASIIphsGUI.py

    r509 r519  
    25122512                finally:
    25132513                    dlg.Destroy()
     2514                   
     2515        def OnCopyFlags(event):
     2516            Obj = event.GetEventObject()
     2517            hist = Indx[Obj.GetId()]
     2518            sourceDict = UseList[hist]
     2519            copyDict = {}
     2520            copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction']
     2521            for name in copyNames:
     2522                if name in ['Scale','Extinction','HStrain']:
     2523                    copyDict[name] = sourceDict[name][1]
     2524                elif name in ['Size','Mustrain']:
     2525                    copyDict[name] = [sourceDict[name][0],sourceDict[name][2],sourceDict[name][4]]
     2526                elif name == 'Pref.Ori.':
     2527                    copyDict[name] = [sourceDict[name][0],sourceDict[name][2]]
     2528                    if sourceDict[name][0] == 'SH':
     2529                        SHterms = sourceDict[name][5]
     2530                        SHflags = {}
     2531                        for item in SHterms:
     2532                            SHflags[item] = SHterms[item][1]
     2533                        copyDict[name].append(SHflags)                       
     2534            keyList = ['All',]+UseList.keys()
     2535            if UseList:
     2536                copyList = []
     2537                dlg = wx.MultiChoiceDialog(G2frame,
     2538                    'Copy parameters to which histograms?', 'Copy parameters',
     2539                    keyList, wx.CHOICEDLG_STYLE)
     2540                try:
     2541                    if dlg.ShowModal() == wx.ID_OK:
     2542                        result = dlg.GetSelections()
     2543                        for i in result:
     2544                            copyList.append(keyList[i])
     2545                        if 'All' in copyList:
     2546                            copyList = keyList[1:]
     2547                        for item in copyList:
     2548                            UseList[item]                           
     2549                            for name in copyNames:
     2550                                if name in ['Scale','Extinction','HStrain']:
     2551                                    UseList[item][name][1] = copy.copy(copyDict[name])
     2552                                elif name in ['Size','Mustrain']:
     2553                                    UseList[item][name][0] = copy.copy(copyDict[name][0])
     2554                                    UseList[item][name][2] = copy.copy(copyDict[name][1])
     2555                                    UseList[item][name][4] = copy.copy(copyDict[name][2])
     2556                                elif name == 'Pref.Ori.':
     2557                                    UseList[item][name][0] = copy.copy(copyDict[name][0])
     2558                                    UseList[item][name][2] = copy.copy(copyDict[name][1])
     2559                                    if sourceDict[name][0] == 'SH':
     2560                                        SHflags = copy.copy(copyDict[name][2])
     2561                                        SHterms = copy.copy(sourceDict[name][5])
     2562                                        for item in SHflags:
     2563                                            SHterms[item][1] = copy.copy(SHflags[item])                                             
     2564                        wx.CallAfter(UpdateDData)
     2565                finally:
     2566                    dlg.Destroy()
     2567           
    25142568           
    25152569        def OnLGmixRef(event):
     
    29613015            copyData.Bind(wx.EVT_BUTTON,OnCopyData)
    29623016            showSizer.Add(copyData,wx.ALIGN_CENTER_VERTICAL)
     3017            copyFlags = wx.Button(DData,-1,label=' Copy flags?')
     3018            Indx[copyFlags.GetId()] = item
     3019            copyFlags.Bind(wx.EVT_BUTTON,OnCopyFlags)
     3020            showSizer.Add(copyFlags,wx.ALIGN_CENTER_VERTICAL)
    29633021            mainSizer.Add((5,5),0)
    29643022            mainSizer.Add(showSizer,0,wx.ALIGN_CENTER_VERTICAL)
     
    31073165                                [4.,4.,4.,0.,0.,0.],6*[False,]],
    31083166                            'Mustrain':['isotropic',[1000.0,1000.0,0.666667],[False,False,False],[0,0,1],
    3109                                 (NShkl)*[0.01,],NShkl*[False,]],
     3167                                NShkl*[0.01,],NShkl*[False,]],
    31103168                            'HStrain':[NDij*[0.0,],NDij*[False,]],                         
    31113169                            'Extinction':[0.0,False]}
  • trunk/GSASIIpwdGUI.py

    r482 r519  
    5151        'Voltage':0.0,'Force':0.0,'Gonio. radius':200.0,
    5252        'Omega':0.0,'Chi':0.0,'Phi':0.0}   
     53           
     54################################################################################
     55#####  Powder Peaks
     56################################################################################           
    5357       
    5458def UpdatePeakGrid(G2frame, data):
     
    263267    G2frame.dataFrame.setSizePosLeft([535,350])
    264268       
     269################################################################################
     270#####  Background
     271################################################################################           
     272       
    265273def UpdateBackground(G2frame,data):
    266274    if len(data) < 2:       #add Debye diffuse & peaks scattering here
     
    269277        data[1].update({'nPeaks':0,'peaksList':[]})
    270278    ValObj = {}
     279   
     280    def OnBackFlagCopy(event):
     281        print data
     282        flag = data[1]
     283        backDict = data[-1]
     284        if backDict['nDebye']:
     285            DBflags = []
     286            for term in backDict['debyeTerms']:
     287                DBflags.append(term[1::2])
     288        if backDict['nPeaks']:
     289            PKflags = []
     290            for term in backDict['peaksList']:
     291                PKflags.append(term[1::2])           
     292        histList = ['All',]+G2gd.GetPatternTreeDataNames(G2frame,['PWDR',])
     293        copyList = []
     294        dlg = wx.MultiChoiceDialog(G2frame,
     295            'Copy refinement flags to which histograms?', 'Copy flags',
     296            histList, wx.CHOICEDLG_STYLE)
     297        try:
     298            if dlg.ShowModal() == wx.ID_OK:
     299                result = dlg.GetSelections()
     300                for i in result:
     301                    copyList.append(histList[i])
     302                if 'All' in copyList:
     303                    copyList = histList[1:]
     304            for item in copyList:
     305                Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item)
     306                backData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Background'))
     307                backData[1] = copy.copy(flag)
     308                bkDict = backData[-1]
     309                if bkDict['nDebye'] == backDict['nDebye']:
     310                    for i,term in enumerate(bkDict['debyeTerms']):
     311                        term[1::2] = copy.copy(DBflags[i])
     312                if bkDict['nPeaks'] == backDict['nPeaks']:
     313                    for i,term in enumerate(bkDict['peaksList']):
     314                        term[1::2] = copy.copy(PKflags[i])                   
     315        finally:
     316            dlg.Destroy()
    271317           
    272318    def OnBackCopy(event):
     
    478524        Status = G2frame.dataFrame.CreateStatusBar()
    479525    G2frame.Bind(wx.EVT_MENU,OnBackCopy,id=G2gd.wxID_BACKCOPY)
     526    G2frame.Bind(wx.EVT_MENU,OnBackFlagCopy,id=G2gd.wxID_BACKFLAGCOPY)
    480527    BackId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background')
    481528    Choices = ['chebyschev','cosine','lin interpolate','inv interpolate','log interpolate']
     
    490537    G2frame.dataFrame.setSizePosLeft(mainSizer.Fit(G2frame.dataFrame))
    491538       
     539################################################################################
     540#####  Limits
     541################################################################################           
     542       
    492543def UpdateLimitsGrid(G2frame, data):
    493544    if G2frame.dataDisplay:
     
    541592    G2frame.dataFrame.setSizePosLeft([230,160])
    542593   
     594################################################################################
     595#####  Instrument parameters
     596################################################################################           
     597       
    543598def UpdateInstrumentGrid(G2frame,data):
    544599    if len(data) > 3:                   #powder data
     
    592647        UpdateInstrumentGrid(G2frame,data)
    593648       
    594     def OnInstCopy(event):
     649    def OnInstFlagCopy(event):
     650        flags = data[2]
     651        instType = data[0][0]
    595652        histList = ['All',]+G2gd.GetPatternTreeDataNames(G2frame,['PWDR',])
    596653        copyList = []
     
    608665                Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item)
    609666                instData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Instrument Parameters'))
    610                 if len(data) == len(instData):                          #don't mix lam & lam1/lam2 parms!
     667                if len(data) == len(instData) and instType == instData[0][0]:   #don't mix data types or lam & lam1/lam2 parms!
     668                    instData[2] = copy.copy(flags)
     669                else:
     670                    print item+' not copied - instrument parameters not commensurate'
     671        finally:
     672            dlg.Destroy()
     673       
     674    def OnInstCopy(event):
     675        histList = ['All',]+G2gd.GetPatternTreeDataNames(G2frame,['PWDR',])
     676        copyList = []
     677        instType = data[0][0]
     678        dlg = wx.MultiChoiceDialog(G2frame,
     679            'Copy parameters to which histograms?', 'Copy parameters',
     680            histList, wx.CHOICEDLG_STYLE)
     681        try:
     682            if dlg.ShowModal() == wx.ID_OK:
     683                result = dlg.GetSelections()
     684                for i in result:
     685                    copyList.append(histList[i])
     686                if 'All' in copyList:
     687                    copyList = histList[1:]
     688            for item in copyList:
     689                Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item)
     690                instData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Instrument Parameters'))
     691                if len(data) == len(instData) and instType == instData[0][0]:  #don't mix data types or lam & lam1/lam2 parms!
    611692                    for i,item in enumerate(data[1:]):                  #skip default values in tuple
    612693                        instData[i+1][:-1] = copy.copy(item[:-1])       #skip azimuth at end
     
    703784        G2frame.Bind(wx.EVT_MENU,OnReset,id=G2gd.wxID_INSTPRMRESET)
    704785        G2frame.Bind(wx.EVT_MENU,OnInstCopy,id=G2gd.wxID_INSTCOPY)
     786        G2frame.Bind(wx.EVT_MENU,OnInstFlagCopy,id=G2gd.wxID_INSTFLAGCOPY)
    705787        G2frame.Bind(wx.EVT_MENU,OnWaveChange,id=G2gd.wxID_CHANGEWAVETYPE)       
    706788        typePick = wx.ComboBox(G2frame.dataDisplay,value=insVal['Type'],
     
    818900    G2frame.dataFrame.setSizePosLeft(mainSizer.Fit(G2frame.dataFrame))
    819901   
     902################################################################################
     903#####  Sample parameters
     904################################################################################           
     905       
    820906def UpdateSampleGrid(G2frame,data):
    821907   
    822     def OnSampleCopy(event):
    823         histName = G2frame.PatternTree.GetItemText(G2frame.PatternId)
     908    def SetCopyNames(histName,addNames=[]):
    824909        copyNames = ['Scale',]
    825910        dataType = data['Type']
     
    831916            else:       #Bragg-Brentano
    832917                copyNames += ['Shift','Transparency']
    833         copyNames += ['Omega','Chi','Phi']
     918        if len(addNames):
     919         copyNames += addNames
     920        return histType,copyNames
     921   
     922    def OnSampleCopy(event):
     923        histName = G2frame.PatternTree.GetItemText(G2frame.PatternId)
     924        histType,copyNames = SetCopyNames(histName,addNames=['Omega','Chi','Phi'])
    834925        copyDict = {}
    835926        for parm in copyNames:
     
    861952            dlg.Destroy()
    862953
     954    def OnSampleFlagCopy(event):
     955        histName = G2frame.PatternTree.GetItemText(G2frame.PatternId)
     956        histType,copyNames = SetCopyNames(histName)
     957        flagDict = {}
     958        for parm in copyNames:
     959            flagDict[parm] = data[parm][1]
     960        histList = ['All '+histType,]
     961        item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
     962        while item:
     963            name = G2frame.PatternTree.GetItemText(item)
     964            if histType in name and name != histName:
     965                histList.append(name)
     966            item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
     967        if len(histList) == 1:      #nothing to copy to!
     968            return
     969        copyList = []
     970        dlg = wx.MultiChoiceDialog(G2frame,'Copy parameters from\n'+histName,
     971            'Copy parameters to which histograms?',histList,wx.CHOICEDLG_STYLE)
     972        try:
     973            if dlg.ShowModal() == wx.ID_OK:
     974                result = dlg.GetSelections()
     975                for i in result:
     976                    copyList.append(histList[i])
     977                if 'All '+histType in copyList:
     978                    copyList = histList[1:]
     979            for item in copyList:
     980                Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item)
     981                sampleData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Sample Parameters'))
     982                for name in copyNames:
     983                    sampleData[name][1] = copy.copy(flagDict[name])
     984        finally:
     985            dlg.Destroy()
     986
    863987    if G2frame.dataDisplay:
    864988        G2frame.dataFrame.Clear()
     
    866990    G2frame.dataFrame.SetLabel('Sample Parameters')
    867991    G2frame.Bind(wx.EVT_MENU, OnSampleCopy, id=G2gd.wxID_SAMPLECOPY)
     992    G2frame.Bind(wx.EVT_MENU, OnSampleFlagCopy, id=G2gd.wxID_SAMPLEFLAGCOPY)
    868993    if not G2frame.dataFrame.GetStatusBar():
    869994        Status = G2frame.dataFrame.CreateStatusBar()   
     
    9861111    G2frame.dataFrame.setSizePosLeft(Size)
    9871112               
     1113################################################################################
     1114#####  Indexing Peaks
     1115################################################################################           
     1116       
    9881117def UpdateIndexPeaksGrid(G2frame, data):
    9891118    IndexId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Index Peak List')
     
    10831212    G2frame.dataFrame.setSizePosLeft([490,300])
    10841213 
     1214################################################################################
     1215#####  Unit cells
     1216################################################################################           
     1217       
    10851218def UpdateUnitCellsGrid(G2frame, data):
    10861219    UnitCellsId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Unit Cells List')
     
    15401673        gridDisplay.SetSize(bottomSize)
    15411674
     1675################################################################################
     1676#####  Reflection list
     1677################################################################################           
     1678       
    15421679def UpdateReflectionGrid(G2frame,data):
    15431680    if not data:
     
    15811718    G2frame.dataFrame.setSizePosLeft([555,350])
    15821719
     1720################################################################################
     1721#####  PDF controls
     1722################################################################################           
     1723       
    15831724def UpdatePDFGrid(G2frame,data):
    15841725    global inst
  • trunk/GSASIIstruct.py

    r511 r519  
    492492    elif SGData['SGLaue'] in ['m3m','m3']:
    493493        return [pfx+'A0',]
     494       
     495################################################################################
     496##### Phase data
     497################################################################################       
    494498                   
    495499def GetPhaseData(PhaseData,Print=True):
     
    955959            PrintSHtextureAndSig(textureData,SHtextureSig)
    956960
     961################################################################################
     962##### Histogram & Phase data
     963################################################################################       
     964                   
    957965def GetHistogramPhaseData(Phases,Histograms,Print=True):
    958966   
     
    13461354                PrintHStrainAndSig(hapData['HStrain'],SizeMuStrSig['HStrain'],SGData)
    13471355   
     1356################################################################################
     1357##### Histogram data
     1358################################################################################       
     1359                   
    13481360def GetHistogramData(Histograms,Print=True):
    13491361   
     
    16751687                PrintBackgroundSig(Background,backSig)
    16761688
     1689################################################################################
     1690##### Function & derivative calculations
     1691################################################################################       
     1692                   
    16771693def GetAtomFXU(pfx,calcControls,parmDict):
    16781694    Natoms = calcControls['Natoms'][pfx]
     
    22302246    if laue in ['m3','m3m']:
    22312247        dDijDict = {phfx+'D11':h**2+k**2+l**2,
    2232             phfx+'eA':((h*k)**2+(h*l)**2+(k*l)**2)/(h**2+k**2+l**2)**2}
     2248            phfx+'eA':refl[4]**2*((h*k)**2+(h*l)**2+(k*l)**2)/(h**2+k**2+l**2)**2}
    22332249    elif laue in ['6/m','6/mmm','3m1','31m','3']:
    22342250        dDijDict = {phfx+'D11':h**2+k**2+h*k,phfx+'D33':l**2}
     
    30433059            print ' wRp = %7.2f%%, chi**2 = %12.6g, reduced chi**2 = %6.2f'%(Rvals['Rwp'],Rvals['chisq'],Rvals['GOF'])
    30443060            try:
    3045                 covMatrix = result[1]*GOF
     3061                covMatrix = result[1]*Rvals['GOF']
    30463062                sig = np.sqrt(np.diag(covMatrix))
    30473063                if np.any(np.isnan(sig)):
  • trunk/help/gsasII.html

    r516 r519  
    2525  <o:Author>Von Dreele</o:Author>
    2626  <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>66</o:Revision>
    28   <o:TotalTime>2503</o:TotalTime>
     27  <o:Revision>70</o:Revision>
     28  <o:TotalTime>2555</o:TotalTime>
    2929  <o:Created>2011-11-28T16:49:00Z</o:Created>
    30   <o:LastSaved>2012-03-07T17:46:00Z</o:LastSaved>
     30  <o:LastSaved>2012-03-08T21:43:00Z</o:LastSaved>
    3131  <o:Pages>7</o:Pages>
    32   <o:Words>5534</o:Words>
    33   <o:Characters>31548</o:Characters>
     32  <o:Words>6123</o:Words>
     33  <o:Characters>34907</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    35   <o:Lines>262</o:Lines>
    36   <o:Paragraphs>74</o:Paragraphs>
    37   <o:CharactersWithSpaces>37008</o:CharactersWithSpaces>
     35  <o:Lines>290</o:Lines>
     36  <o:Paragraphs>81</o:Paragraphs>
     37  <o:CharactersWithSpaces>40949</o:CharactersWithSpaces>
    3838  <o:Version>12.00</o:Version>
    3939 </o:DocumentProperties>
     
    429429        font-weight:bold;}
    430430h4
    431         {mso-style-priority:9;
     431        {mso-style-noshow:yes;
     432        mso-style-priority:9;
    432433        mso-style-qformat:yes;
    433434        mso-style-link:"Heading 4 Char";
     
    678679span.Heading4Char
    679680        {mso-style-name:"Heading 4 Char";
     681        mso-style-noshow:yes;
    680682        mso-style-priority:9;
    681683        mso-style-unhide:no;
     
    16331635<link href=gsasIIfav.png rel="SHORTCUT ICON">
    16341636<!--[if gte mso 9]><xml>
    1635  <o:shapedefaults v:ext="edit" spidmax="14338"/>
     1637 <o:shapedefaults v:ext="edit" spidmax="15362"/>
    16361638</xml><![endif]--><!--[if gte mso 9]><xml>
    16371639 <o:shapelayout v:ext="edit">
     
    16641666 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
    16651667 <o:lock v:ext="edit" aspectratio="t"/>
    1666 </v:shapetype><v:shape id="Picture_x0020_2" o:spid="_x0000_s1043" type="#_x0000_t75"
     1668</v:shapetype><v:shape id="Picture_x0020_2" o:spid="_x0000_s1044" type="#_x0000_t75"
    16671669 alt="GSAS-II logo" style='position:absolute;margin-left:56pt;margin-top:0;
    16681670 width:96pt;height:96pt;z-index:1;visibility:visible;mso-wrap-style:square;
     
    16791681<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    16801682is where to find help on various GSAS-II windows and plots. Note that GSAS-II
    1681 operates with three windows: the main <a href="#Data_tree">GSAS-II data tree</a>
     1683operates with four windows: the main <a href="#Data_tree">GSAS-II data tree</a>
    16821684window, which provides a hierarchical view of the current project; the <a
    16831685href="#Data_Frame">GSAS-II data editing</a> window, which shows the contents of
    1684 a particular section of the project, where values can be examined and changed;
    1685 and the <a href="#Plots">GSAS-II Plots</a> window, which shows graphical
    1686 representations of the results. <o:p></o:p></span></p>
     1686a particular section of the project, where values can be examined and changed; the
     1687<a href="#Plots">GSAS-II Plots</a> window, which shows graphical
     1688representations of the results; and the console which has printout information
     1689that can be selected, cut &amp; pasted into a document. <o:p></o:p></span></p>
    16871690
    16881691<div class=MsoNormal align=center style='text-align:center'><span
     
    18401843style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    18411844style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1842 style='mso-bidi-font-weight:normal'>Add phase</b> - </p>
     1845style='mso-bidi-font-weight:normal'>Add phase</b> &#8211; This begins the
     1846creation of a new phase in the data tree (under Phases). You are first prompted
     1847in a dialog box for a name to be assigned to the new phase. Then the <b
     1848style='mso-bidi-font-weight:normal'><a href="#General">General</a></b> tab is
     1849opened for this phase; you should first select the phase type, enter the space
     1850group symbol and then lattice parameters. Note that nonstandard space group
     1851symbols are permitted; there must be spaces between the axial fields (e.g. use &#8216;P
     1852n a 21&#8217; not &#8216;Pna21&#8217;).</p>
    18431853
    18441854<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    18461856style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
    18471857style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1848 style='mso-bidi-font-weight:normal'>Delete phase</b> - </p>
     1858style='mso-bidi-font-weight:normal'>Delete phase</b> &#8211; This will remove a
     1859phase from the data tree. A dialog box will present the list of phases; pick one
     1860(or more) to delete.</p>
    18491861
    18501862<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    18531865style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    18541866</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Rename data</b>
    1855 - </p>
     1867&#8211; This might be a bad idea!!</p>
    18561868
    18571869<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    18601872style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    18611873</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete
    1862 data</b> - </p>
     1874data</b> &#8211; This will remove an item from the data tree. A dialog box with
     1875a list of choices is presented.</p>
    18631876
    18641877<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo1'><![if !supportLists]><span
     
    18861899Blanks indicate parameters that are not <span class=SpellE>refinable</span>.
    18871900The total number of refined parameters is also shown at the top of the list.
    1888 The value of each parameter is also given. The parameter names are of the form &#8216;p<span
    1889 class=GramE>:h:name:id&#8217;</span> where &#8216;p&#8217; is the phase index, &#8216;h&#8217;
    1890 is the histogram index and &#8216;id&#8217; is the item index (if needed).
    1891 Indexes all begin with &#8216;0&#8217; (zero). Note that for atom positions the
    1892 value is not a <span class=SpellE>refinable</span> parameter, but the shift in
    1893 the value is. Position names are, e.g. &#8216;0:<span class=GramE>:Ax:0&#8217;</span>
    1894 for the x-position of the <span class=SpellE>zeroth</span> atom in the <span
    1895 class=SpellE>zeroth</span> phase while shift names have a &#8216;d&#8217; in
    1896 then, e.g. &#8216;0::dAx:0&#8217;. </p>
     1901The value of each parameter is also given. The parameter names are of the form
     1902&#8216;p<span class=GramE>:h:name:id&#8217;</span> where &#8216;p&#8217; is the
     1903phase index, &#8216;h&#8217; is the histogram index and &#8216;id&#8217; is the
     1904item index (if needed). Indexes all begin with &#8216;0&#8217; (zero). Note
     1905that for atom positions the value is not a <span class=SpellE>refinable</span>
     1906parameter, but the shift in the value is. Position names are, e.g. &#8216;0:<span
     1907class=GramE>:Ax:0&#8217;</span> for the x-position of the <span class=SpellE>zeroth</span>
     1908atom in the <span class=SpellE>zeroth</span> phase while shift names have a
     1909&#8216;d&#8217; in then, e.g. &#8216;0::dAx:0&#8217;. </p>
    18971910
    18981911<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    19001913style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    19011914style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1902 style='mso-bidi-font-weight:normal'>Refine</b> &#8211; This performs the refinement
    1903 (Pawley/Rietveld or single crystal) according to the controls set in the <b
    1904 style='mso-bidi-font-weight:normal'><a href="#Controls">Controls</a></b> data
    1905 tree item.</p>
     1915style='mso-bidi-font-weight:normal'>Refine</b> &#8211; This performs the
     1916refinement (Pawley/Rietveld or single crystal) according to the controls set in
     1917the <b style='mso-bidi-font-weight:normal'><a href="#Controls">Controls</a></b>
     1918data tree item.</p>
    19061919
    19071920<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    19091922style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    19101923style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1911 style='mso-bidi-font-weight:normal'>Sequential refine</b> - </p>
    1912 
    1913 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1914 auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
    1915 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    1916 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1917 style='mso-bidi-font-weight:normal'>Solve</b> - </p>
     1924style='mso-bidi-font-weight:normal'>Sequential refine</b> &#8211; This starts a
     1925sequential refinement with the data sets selected in the <b style='mso-bidi-font-weight:
     1926normal'><a href="#Controls">Controls</a></b> data tree item.</p>
    19181927
    19191928<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo1'><![if !supportLists]><span
     
    19321941style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    19331942style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1934 style='mso-bidi-font-weight:normal'>Import Phase GSAS.EXP&#8230;</b></p>
     1943style='mso-bidi-font-weight:normal'>Import Phase GSAS.EXP&#8230; - </b>This
     1944reads one phase from a GSAS experiment file (name.EXP). The file name is found
     1945in a directory dialog; you can change directories as needed. Only .EXP (or
     1946.exp) file names are shown. If the selected file has more than one phase, a
     1947dialog is shown with the choices; only one can be chosen. If you want more than
     1948one, redo the <b style='mso-bidi-font-weight:normal'>Import Phase GSAS.EXP</b>
     1949command. After selecting a phase, a dialog box is shown with the proposed phase
     1950name. You can change it if desired.</p>
    19351951
    19361952<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    19381954style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    19391955style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1940 style='mso-bidi-font-weight:normal'>Import Phase PDB&#8230;</b></p>
     1956style='mso-bidi-font-weight:normal'>Import Phase PDB&#8230;</b> - This reads the
     1957macromolecular phase information from a Protein Data Base file (name.PDB or
     1958name.ENT). The file name is found in a directory dialog; you can change
     1959directories as needed. Only .PDB or .ENT file names are shown. A dialog box is
     1960shown with the proposed phase name. You can change it if desired.</p>
    19411961
    19421962<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    19441964style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    19451965style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1946 style='mso-bidi-font-weight:normal'>Import Phase CIF&#8230;</b></p>
     1966style='mso-bidi-font-weight:normal'>Import Phase CIF&#8230;</b> This reads one
     1967phase from a Crystallographic Information File (name.CIF). The file name is
     1968found in a directory dialog; you can change directories as needed. Only .CIF
     1969(or .<span class=SpellE>cif</span>) file names are shown. If the selected file
     1970has more than one phase, a dialog is shown with the choices; only one can be
     1971chosen. If you want more than one, redo the <b style='mso-bidi-font-weight:
     1972normal'>Import Phase CIF</b> command. After selecting a phase, a dialog box is
     1973shown with the proposed phase name. You can change it if desired.</p>
    19471974
    19481975<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    19501977style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    19511978style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1952 style='mso-bidi-font-weight:normal'>Import Phase GSAS-II <span class=SpellE>gpx</span>&#8230;</b></p>
     1979style='mso-bidi-font-weight:normal'>Import Phase GSAS-II <span class=SpellE>gpx</span>&#8230;</b>
     1980This reads one phase from a GSAS-II project file (name.GPX). The file name is
     1981found in a directory dialog; you can change directories as needed. Only .GPX
     1982(or .<span class=SpellE>gpx</span>) file names are shown. If the selected file
     1983has more than one phase, a dialog is shown with the choices; only one can be
     1984chosen. If you want more than one, redo the <b style='mso-bidi-font-weight:
     1985normal'>Import Phase GSAS-II <span class=SpellE>gpx</span></b> command. After
     1986selecting a phase, a dialog box is shown with the proposed phase name. You can
     1987change it if desired.</p>
    19531988
    19541989<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    22202255the result of the sum can be varied in the refinement. The keyword
    22212256&#8216;FUNCT&#8217; marks it as a function; the &#8216;Refine?&#8217; box
    2222 indicates your choice to refine the result of the sum. A Delete button can be used
    2223 to remove it.<o:p></o:p></span></p>
     2257indicates your choice to refine the result of the sum. A Delete button can be
     2258used to remove it.<o:p></o:p></span></p>
    22242259
    22252260<h4><a name=Restraints><span style='mso-fareast-font-family:"Times New Roman"'>Restraints</span></a><span
     
    24402475style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    24412476style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span
    2442 style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the background
    2443 parameters shown to other selected powder patterns. If used, a dialog box (Copy
    2444 Parameters) will appear showing the list of available powder patterns, you can
    2445 copy the background parameters to any or all of them; select &#8216;All&#8217;
    2446 to copy them to all patterns. Then select &#8216;OK&#8217; to do the copy;
    2447 &#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
     2477style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the
     2478background parameters shown to other selected powder patterns. If used, a
     2479dialog box (Copy Parameters) will appear showing the list of available powder
     2480patterns, you can copy the background parameters to any or all of them; select
     2481&#8216;All&#8217; to copy them to all patterns. Then select &#8216;OK&#8217; to
     2482do the copy; &#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
     2483
     2484<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2485auto;text-indent:-.25in;mso-list:l2 level1 lfo8'><![if !supportLists]><span
     2486style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
     2487style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2488style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy
     2489flags </span></b><span style='mso-fareast-font-family:"Times New Roman"'>&#8211;
     2490this copies only the refinement flags shown to other selected powder patterns. If
     2491used, a dialog box (Copy Refinement Flags) will appear showing the list of
     2492available powder patterns, you can copy the refinement flags to any or all of
     2493them; select &#8216;All&#8217; to copy them to all patterns. Then select
     2494&#8216;OK&#8217; to do the copy; &#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
    24482495
    24492496<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l17 level1 lfo7'><![if !supportLists]><span
     
    24622509style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    24632510style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2464 style='mso-fareast-font-family:"Times New Roman"'>You can select the number of background
    2465 coefficients to be used (1-36).<o:p></o:p></span></p>
     2511style='mso-fareast-font-family:"Times New Roman"'>You can select the number of
     2512background coefficients to be used (1-36).<o:p></o:p></span></p>
    24662513
    24672514<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l17 level1 lfo7'><![if !supportLists]><span
     
    25192566style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span
    25202567style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the
    2521 instrument parameters shown to other selected powder patterns. If used, a
    2522 dialog box (Copy Parameters) will appear showing the list of available powder
     2568instrument parameters shown to other selected powder patterns. If used, a dialog
     2569box (Copy Parameters) will appear showing the list of available powder
    25232570patterns, you can copy the instrument parameters to any or all of them; select
    25242571&#8216;All&#8217; to copy them to all patterns. Then select &#8216;OK&#8217; to
    2525 do the copy; &#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
     2572do the copy; &#8216;Cancel&#8217; to cancel the operation. The copy will only
     2573work for instrument parameters that are commensurate with the one that is
     2574shown, e.g. single radiation patterns will not be updated from K</span><sub><span
     2575style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
     2576style='mso-fareast-font-family:"Times New Roman"'>1</span></sub><span
     2577style='mso-fareast-font-family:"Times New Roman"'>/K</span><sub><span
     2578style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
     2579style='mso-fareast-font-family:"Times New Roman"'>2</span></sub><span
     2580style='mso-fareast-font-family:"Times New Roman"'> ones.<o:p></o:p></span></p>
    25262581
    25272582<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    25292584style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    25302585style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2586style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy
     2587flags </span></b><span style='mso-fareast-font-family:"Times New Roman"'>- &#8211;
     2588this copies the instrument parameter refinement flags shown to other selected
     2589powder patterns. If used, a dialog box (Copy Refinement Flags) will appear
     2590showing the list of available powder patterns, you can copy the instrument
     2591parameter refinement flags to any or all of them; select &#8216;All&#8217; to
     2592copy them to all patterns. Then select &#8216;OK&#8217; to do the copy;
     2593&#8216;Cancel&#8217; to cancel the operation. The copy will only work for
     2594instrument parameters that are commensurate with the one that is shown, e.g.
     2595single radiation patterns will not be updated from K</span><sub><span
     2596style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
     2597style='mso-fareast-font-family:"Times New Roman"'>1</span></sub><span
     2598style='mso-fareast-font-family:"Times New Roman"'>/K</span><sub><span
     2599style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
     2600style='mso-fareast-font-family:"Times New Roman"'>2</span></sub><span
     2601style='mso-fareast-font-family:"Times New Roman"'> ones.<o:p></o:p></span></p>
     2602
     2603<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2604auto;text-indent:-.25in;mso-list:l14 level1 lfo10'><![if !supportLists]><span
     2605style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
     2606style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    25312607style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change
    25322608radiation</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     
    25632639
    25642640<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    2565 window... <o:p></o:p></span></p>
    2566 
    2567 <h5><a name="Powder_Peaks"></a><a name="Peak_List"><span style='mso-bookmark:
    2568 Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman"'>What can
    2569 I do here?<o:p></o:p></span></span></a></h5>
    2570 
    2571 <h4><span style='mso-bookmark:Peak_List'><span style='mso-bookmark:Powder_Peaks'><span
     2641window show the various sample dependent parameters for this powder pattern. The
     2642presence of a refine button indicates which can be refined while others are
     2643fixed. All values can be changed in this window.<o:p></o:p></span></p>
     2644
     2645<h5><a name="Peak_List"></a><a name="Powder_Peaks"><span style='mso-bookmark:
     2646Peak_List'><span style='mso-fareast-font-family:"Times New Roman"'>What can I
     2647do here?<o:p></o:p></span></span></a></h5>
     2648
     2649<h4><span style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><span
    25722650style='mso-fareast-font-family:"Times New Roman"'>Peak List</span></span></span><span
    25732651style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h4>
     
    27412819style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Space
    27422820group</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    2743 &#8211; this should be set when the phase is initialized; it can be changed later.
    2744 Be careful about the impact on Atom site symmetry and multiplicity if you do.
    2745 GSAS-II will recognize any legal space group symbol using the short Hermann-<span
    2746 class=SpellE>Mauguin</span> forms; put a space between the axial fields (e.g.
    2747 &#8216;F d 3 m&#8217; not &#8216;Fd3m&#8217;). For space groups with a choice
    2748 of origin (e.g. F d 3 m), GSAS-II always uses the 2<sup>nd</sup> setting where
    2749 the center of inversion is located at the origin. The choice of space group
    2750 will set the available unit cell parameters.<u><o:p></o:p></u></span></p>
     2821&#8211; this should be set when the phase is initialized; it can be changed
     2822later. Be careful about the impact on Atom site symmetry and multiplicity if
     2823you do. GSAS-II will recognize any legal space group symbol using the short
     2824Hermann-<span class=SpellE>Mauguin</span> forms; put a space between the axial
     2825fields (e.g. &#8216;F d 3 m&#8217; not &#8216;Fd3m&#8217;). For space groups
     2826with a choice of origin (e.g. F d 3 m), GSAS-II always uses the 2<sup>nd</sup>
     2827setting where the center of inversion is located at the origin. The choice of
     2828space group will set the available unit cell parameters.<u><o:p></o:p></u></span></p>
    27512829
    27522830<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    28622940"Times New Roman"'>a</span></b></span><b style='mso-bidi-font-weight:normal'><span
    28632941style='mso-fareast-font-family:"Times New Roman"'>, b, c, alpha, beta, gamma</span></b><span
    2864 style='mso-fareast-font-family:"Times New Roman"'> &#8211; lattice parameters; only
    2865 those permitted by the space group are shown. The volume is computed from the
    2866 values entered.<u><o:p></o:p></u></span></p>
     2942style='mso-fareast-font-family:"Times New Roman"'> &#8211; lattice parameters;
     2943only those permitted by the space group are shown. The volume is computed from
     2944the values entered.<u><o:p></o:p></u></span></p>
    28672945
    28682946<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
     
    28702948style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    28712949style='mso-fareast-font-family:"Times New Roman"'>If there are entries in the
    2872 Atoms page then the Elements table is shown next on the General page; you may
    2873 select the isotope (only relevant for neutron diffraction experiments). The
    2874 density is computed depending on this choice, the unit cell volume and the atom
     2950Atoms page then the Elements table is shown next on the General page; you may select
     2951the isotope (only relevant for neutron diffraction experiments). The density is
     2952computed depending on this choice, the unit cell volume and the atom
    28752953fractions/site multiplicities in the entries on the Atoms page.<u><o:p></o:p></u></span></p>
    28762954
     
    30003078style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    30013079style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3002 style='mso-bidi-font-weight:normal'>Reset atom colors</b> &#8211; return the
    3003 atom color back to their defaults for the selected atoms.</p>
     3080style='mso-bidi-font-weight:normal'>Reset atom colors</b> &#8211; return the atom
     3081color back to their defaults for the selected atoms.</p>
    30043082
    30053083<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    30073085style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    30083086style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3009 style='mso-bidi-font-weight:normal'>View point</b> &#8211; position the plot view
    3010 point to the first atom in the selection.</p>
     3087style='mso-bidi-font-weight:normal'>View point</b> &#8211; position the plot
     3088view point to the first atom in the selection.</p>
    30113089
    30123090<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    30163094style='mso-bidi-font-weight:normal'>Add atoms</b> &#8211; using the selected
    30173095atoms, new ones are added to the bottom of the list after applying your choice
    3018 of symmetry operator and unit cell translation selected via a dialog display. Duplicate
    3019 atom positions are not retained. Any anisotropic thermal displacement
     3096of symmetry operator and unit cell translation selected via a dialog display.
     3097Duplicate atom positions are not retained. Any anisotropic thermal displacement
    30203098parameters (<span class=SpellE>Uij</span>) will be transformed as appropriate.</p>
    30213099
     
    30533131</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete
    30543132atoms</b> &#8211; clear the entire draw atom table; it is then refilled from
    3055 the Atoms table. You should do this operation after any changes in the Atoms
    3056 table, e.g. by a structure refinement.</p>
     3133the Atoms table. You should do this operation after any changes in the Atoms table,
     3134e.g. by a structure refinement.</p>
    30573135
    30583136<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l8 level1 lfo13'><![if !supportLists]><span
     
    30943172(e.g. all) atoms then Best plane will give Cartesian coordinates for these
    30953173atoms with respect to a coordinate system where the X-axis is along the longest
    3096 axis of the atom grouping and the Z-axis is along the shortest distance. The origin
    3097 is at the <span class=SpellE>unweighted</span> center of the selected atoms.</p>
     3174axis of the atom grouping and the Z-axis is along the shortest distance. The
     3175origin is at the <span class=SpellE>unweighted</span> center of the selected
     3176atoms.</p>
    30983177
    30993178<h4><a name=Pawley><u>Pawley </u></a><u>reflections<o:p></o:p></u></h4>
     
    31543233style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>You
    31553234can change the individual <span class=SpellE><span class=GramE>Fsq</span></span><span
    3156 class=GramE>(</span><span class=SpellE>hkl</span>) values by selecting it, typing
    3157 in the new value and then pressing enter or selecting somewhere else in the
    3158 table.</p>
     3235class=GramE>(</span><span class=SpellE>hkl</span>) values by selecting it,
     3236typing in the new value and then pressing enter or selecting somewhere else in
     3237the table.</p>
    31593238
    31603239<div class=MsoNormal align=center style='text-align:center'><span
     
    32453324style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    32463325style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3247 style='mso-fareast-font-family:"Times New Roman"'>Move the mouse cursor across the
    3248 plot, the plot status line will show the cursor position in 2</span><span
     3326style='mso-fareast-font-family:"Times New Roman"'>Move the mouse cursor across
     3327the plot, the plot status line will show the cursor position in 2</span><span
    32493328style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>Q</span><span
    32503329style='mso-fareast-font-family:"Times New Roman"'>, d-spacing and the
     
    33193398style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    33203399class=GramE><b style='mso-bidi-font-weight:normal'>c</b></span><b
    3321 style='mso-bidi-font-weight:normal'>: contour on/off</b> &#8211; if multiple
    3322 powder profiles, then a contour plot is shown of the observed intensities. All
    3323 data sets must be the same length as the first one to be included in the
    3324 contour plot.</p>
     3400style='mso-bidi-font-weight:normal'>: contour on/off</b> &#8211; if multiple powder
     3401profiles, then a contour plot is shown of the observed intensities. All data
     3402sets must be the same length as the first one to be included in the contour
     3403plot.</p>
    33253404
    33263405<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    34533532variance-covariance matrix as a color coded array is shown on this page. The
    34543533color bar to the right shows the range of <span class=SpellE>covariances</span>
    3455 (-1 to 1) and corresponding colors. The parameter names are to the right and
    3456 the parameter numbers are below the plot.<o:p></o:p></span></p>
     3534(-1 to 1) and corresponding colors. The parameter names are to the right and the
     3535parameter numbers are below the plot.<o:p></o:p></span></p>
    34573536
    34583537<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
     
    35083587<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    35093588plot shows the contributions to the powder pattern peak widths as </span><span
    3510 class=SpellE><span style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>D</span><span
    3511 style='mso-fareast-font-family:"Times New Roman"'>d</span></span><span
    3512 style='mso-fareast-font-family:"Times New Roman"'>/d (= </span><span
    3513 class=SpellE><span style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>D</span><span
    3514 style='mso-fareast-font-family:"Times New Roman"'>q</span></span><span
    3515 style='mso-fareast-font-family:"Times New Roman"'>/q) <span class=SpellE>vs</span>
     3589style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>D</span><span
     3590style='mso-fareast-font-family:"Times New Roman"'>d/d (= </span><span
     3591style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>D</span><span
     3592style='mso-fareast-font-family:"Times New Roman"'>q/q) <span class=SpellE>vs</span>
    35163593<span class=GramE>q(</span>=2</span><span style='font-family:Symbol;mso-fareast-font-family:
    35173594"Times New Roman"'>p</span><span style='mso-fareast-font-family:"Times New Roman"'>/d)
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