Changeset 3561

Timestamp:

Aug 15, 2018 10:38:53 AM (5 years ago)

Author:

vondreele

Message:

add Print operators option to SGMessageBox for showing operators on console
fix weighted diff plot for when background file is used for SASD & REFL data
Add obs-back & calc-back options to RFD plotting (Background)
fix bug in Sample parms when a substance was deleted (SASD)
fix bugs in LoadUntCells? & ImportUnitCells? - bad defaults
new routines in G2spc: TextOs? - makes formatted list of all symmetry operators & Text2MT: convert sym. op text to matrix form; works for either order ('x+1/2' or '1/2+x' styles)

Location:

trunk

Files:

• GSASIIctrlGUI.py (modified) (2 diffs)
• GSASIIplot.py (modified) (1 diff)
• GSASIIpwd.py (modified) (2 diffs)
• GSASIIpwdGUI.py (modified) (8 diffs)
• GSASIIspc.py (modified) (2 diffs)

trunk/GSASIIctrlGUI.py

@@ -3128 +3128 @@
                 tableSizer.Add((20,0))
             j += 1
+            
+        def OnPrintOps(event):
+            print(' Symmetry operations for %s:'%self.text[0].split(':')[1])
+            for opText in G2spc.TextOps(self.text,self.table,reverse=True):
+                print(opText.replace(' ','')) 
+            
         mainSizer.Add(tableSizer,0,wx.ALIGN_LEFT)
-        btnsizer = wx.StdDialogButtonSizer()
+        btnsizer = wx.BoxSizer(wx.HORIZONTAL)
         OKbtn = wx.Button(self.panel, wx.ID_OK)
         OKbtn.Bind(wx.EVT_BUTTON, self.OnOk)
-        OKbtn.SetDefault()
-        btnsizer.AddButton(OKbtn)
-        btnsizer.Realize()
+        btnsizer.Add(OKbtn)
+        printBtn = wx.Button(self.panel,label='Print Ops')
+        printBtn.Bind(wx.EVT_BUTTON, OnPrintOps)
+        btnsizer.Add(printBtn)
         mainSizer.Add((0,10))
         mainSizer.Add(btnsizer,0,wx.ALIGN_CENTER)
@@ -3236 +3243 @@
                 print(item)
             
-        btnsizer = wx.StdDialogButtonSizer()
+        btnsizer = wx.BoxSizer(wx.HORIZONTAL)
+        OKbtn = wx.Button(self.panel, wx.ID_OK)
+        btnsizer.Add(OKbtn)
         printBtn = wx.Button(self.panel,label='Print Ops')
         printBtn.Bind(wx.EVT_BUTTON, OnPrintOps)
         btnsizer.Add(printBtn)
-        OKbtn = wx.Button(self.panel, wx.ID_OK)
-        OKbtn.SetDefault()
-        btnsizer.AddButton(OKbtn)
-        btnsizer.Realize()
         OKbtn.SetFocus()
         mainSizer.Add((0,10))
-        mainSizer.Add(btnsizer,0)
+        mainSizer.Add(btnsizer,0,wx.ALIGN_CENTER)
         
         self.panel.SetSizer(mainSizer)

trunk/GSASIIplot.py

@@ -2732 +2732 @@
                     Plot1.set_yscale("linear")                                                  
                     wtFactor = Pattern[0]['wtFactor']
-                    DZ = (xye[1]-xye[3])*np.sqrt(wtFactor*xye[2])
+                    if plottype in ['SASD','REFD']:
+                        DZ = (Y-B-Z)*np.sqrt(wtFactor*xye[2])
+                    else:
+                        DZ = (xye[1]-xye[3])*np.sqrt(wtFactor*xye[2])
                     DifLine = Plot1.plot(X[Ibeg:Ifin],DZ[Ibeg:Ifin],colors[3],picker=1.,label='_diff')                    #(Io-Ic)/sig(Io)
                     Plot1.axhline(0.,color='k')

trunk/GSASIIpwd.py

@@ -472 +472 @@
     piDQ = np.pi/(maxQ-minQ)
     Qpoints = np.linspace(minQ,maxQ,len(pwddata[0]),endpoint=True)
-    if RDFcontrols['UseObsCalc']:
+    if RDFcontrols['UseObsCalc'] == 'obs-calc':
         Qdata = si.griddata(powQ,pwddata[1]-pwddata[3],Qpoints,method=RDFcontrols['Smooth'],fill_value=0.)
-    else:
+    elif RDFcontrols['UseObsCalc'] == 'obs-back':
         Qdata = si.griddata(powQ,pwddata[1]-pwddata[4],Qpoints,method=RDFcontrols['Smooth'],fill_value=pwddata[1][0])
+    elif RDFcontrols['UseObsCalc'] == 'calc-back':
+        Qdata = si.griddata(powQ,pwddata[3]-pwddata[4],Qpoints,method=RDFcontrols['Smooth'],fill_value=pwddata[1][0])
     Qdata *= np.sin((Qpoints-minQ)*piDQ)/piDQ
     Qdata *= 0.5*np.sqrt(Qpoints)       #Qbin normalization
@@ -489 +491 @@
     DofR = dq*np.imag(fft.fft(Qsmooth,16*nR)[:nR])
 #    DofR = dq*np.imag(ft.fft(Qsmooth,16*nR)[:nR])
-    auxPlot.append([R[:iFin],DofR[:iFin],'D(R)'])    
+    auxPlot.append([R[:iFin],DofR[:iFin],'D(R) for '+RDFcontrols['UseObsCalc']])    
     return auxPlot
 

trunk/GSASIIpwdGUI.py

@@ -87 +87 @@
             pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
         self.panel = None
-        self.result = {'UseObsCalc':True,'maxR':20.0,'Smooth':'linear'}
+        self.result = {'UseObsCalc':'obs-calc','maxR':20.0,'Smooth':'linear'}
         
         self.Draw()
@@ -94 +94 @@
         
         def OnUseOC(event):
-            self.result['UseObsCalc'] = not self.result['UseObsCalc']
+            self.result['UseObsCalc'] = useOC.GetValue()
             
         def OnSmCombo(event):
@@ -103 +103 @@
         mainSizer = wx.BoxSizer(wx.VERTICAL)
         mainSizer.Add(wx.StaticText(self.panel,label='Background RDF controls:'),0,WACV)
-        useOC = wx.CheckBox(self.panel,label=' Use obs - calc intensities?')
+        plotType = wx.BoxSizer(wx.HORIZONTAL)
+        plotType.Add(wx.StaticText(self.panel,label=' Select plot type:'),0,WACV)
+        Choices = ['obs-back','calc-back','obs-calc']
+        useOC = wx.ComboBox(self.panel,value=Choices[2],choices=Choices,
+                style=wx.CB_READONLY|wx.CB_DROPDOWN)
         useOC.SetValue(self.result['UseObsCalc'])
-        useOC.Bind(wx.EVT_CHECKBOX,OnUseOC)
-        mainSizer.Add(useOC,0,WACV)
+        useOC.Bind(wx.EVT_COMBOBOX,OnUseOC)
+        plotType.Add(useOC,0,WACV)
+        mainSizer.Add(plotType,0,WACV)
         dataSizer = wx.BoxSizer(wx.HORIZONTAL)
         dataSizer.Add(wx.StaticText(self.panel,label=' Smoothing type: '),0,WACV)
@@ -1121 +1126 @@
             if dlg.ShowModal() == wx.ID_OK:
                 RDFcontrols = dlg.GetSelection()
+                print(RDFcontrols)
             else:
                 return
@@ -1130 +1136 @@
         pwddata = G2frame.GPXtree.GetItemPyData(PatternId)[1]
         auxPlot = G2pwd.MakeRDF(RDFcontrols,background,inst,pwddata)
-        superMinusOne = unichr(0xaf)+unichr(0xb9)
+        if '2' in platform.python_version_tuple()[0]:
+            superMinusOne = unichr(0xaf)+unichr(0xb9)
+        else:
+            superMinusOne = chr(0xaf)+chr(0xb9)
         for plot in auxPlot:
             XY = np.array(plot[:2])
@@ -2572 +2581 @@
                 min=0.,max=1.,nDig=(10,3),typeHint=float,OnLeave=OnVolFrac)
             subSizer.Add(volfrac,0,WACV)
-            material = Substances['Substances'][item['Name']]
+            try:
+                material = Substances['Substances'][item['Name']]
+            except KeyError:
+                print('ERROR - missing substance: '+item['Name'])
+                material = Substances['Substances']['vacuum']
             mu += item['VolFrac']*material.get('XAbsorption',0.)
             rho[id] = material['Scatt density']
@@ -3030 +3043 @@
     def LoadUnitCell(event):
         controls,bravais,cells,dminx,ssopt = G2frame.GPXtree.GetItemPyData(UnitCellsId)
-        controls = controls[:5]+10*[0.,]
         pId = G2gd.GetGPXtreeItemId(G2frame,G2frame.root, 'Phases')
         if not pId: return
@@ -3054 +3066 @@
     def ImportUnitCell(event):
         controls,bravais,cells,dminx,ssopt = G2frame.GPXtree.GetItemPyData(UnitCellsId)
-        controls = controls[:5]+10*[0.,]
         reqrdr = G2frame.dataWindow.ReImportMenuId.get(event.GetId())
         rdlist = G2frame.OnImportGeneric(reqrdr,

trunk/GSASIIspc.py

@@ -501 +501 @@
                 G2opcodes.append(mult*(100*icen+j+1))
     return SGTextList,offsetList,symOpList,G2oprList,G2opcodes
+
+def TextOps(text,table,reverse=False):
+    ''' Makes formatted operator list
+        :param text,table: arrays of text made by SGPrint
+        :param reverse: True for x+1/2 form; False for 1/2+x form
+        :returns: OpText: full list of symmetry operators; one operation per line
+        generally printed to console for use via cut/paste in other programs, but
+        could be used for direct input
+    '''
+    OpText = []
+    Inv = True
+    if 'noncentro' in text[1]:
+        Inv = False
+    Cent = [[0,0,0],]
+    if '0,0,0' in text[-1]:
+        Cent = np.array(eval(text[-1].split('+')[0].replace(';','),(')))
+    OpsM = []
+    OpsT = []
+    for item in table:
+        M,T = Text2MT(item.split(')')[1].replace(' ',''),CIF=True)
+        OpsM.append(M)
+        OpsT.append(T)
+    OpsM = np.array(OpsM)
+    OpsT = np.array(OpsT)
+    if Inv:
+        OpsM = np.concatenate((OpsM,-OpsM))
+        OpsT = np.concatenate((OpsT,-OpsT%1.))
+    for cent in Cent:
+        for iop,opM in enumerate(list(OpsM)):
+            txt = MT2text([opM,(OpsT[iop]+cent)%1.],reverse)
+            OpText.append(txt.replace(' ','').lower())
+    return OpText
     
 def MT2text(Opr,reverse=False):
@@ -1031 +1063 @@
     return ' '.join(magSym)
 
+def Text2MT(mcifOpr,CIF=True):
+    "From space group cif text returns matrix/translation"
+    XYZ = {'x':[1,0,0],'+x':[1,0,0],'-x':[-1,0,0],'y':[0,1,0],'+y':[0,1,0],'-y':[0,-1,0],
+           'z':[0,0,1],'+z':[0,0,1],'-z':[0,0,-1],'x-y':[1,-1,0],'-x+y':[-1,1,0],'y-x':[-1,1,0],
+           '+x-y':[1,-1,0],'+y-x':[-1,1,0]}
+    ops = mcifOpr.split(",")
+    M = []
+    T = []
+    for op in ops[:3]:
+        ip = len(op)
+        if '/' in op:
+            try:    #mcif format
+                nP = op.count('+')
+                opMT = op.split('+')
+                T.append(eval(opMT[nP]))
+                if nP == 2:
+                    opMT[0] = '+'.join(opMT[0:2])
+            except NameError:   #normal cif format
+                ip = op.index('/')
+                T.append(eval(op[:ip+2]))
+                opMT = [op[ip+2:],'']
+        else:
+            opMT = [op,'']
+            T.append(0.)
+        M.append(XYZ[opMT[0].lower()])
+    return np.array(M),np.array(T)
+            
 def MagText2MTS(mcifOpr,CIF=True):
     "From magnetic space group cif text returns matrix/translation + spin flip"