Changeset 4453 for trunk/GSASIIphsGUI.py

Timestamp:

Jun 1, 2020 1:49:42 PM (3 years ago)

Author:

vondreele

Message:

cleanup fixes to G2pshGUI

File:

• trunk/GSASIIphsGUI.py (modified) (12 diffs)

trunk/GSASIIphsGUI.py

@@ -1231 +1231 @@
     atomTypes,radii = getAtomRadii(data)
     atomData = data['Drawing']['Atoms']
-    numAtoms = len(atomData)
     cx,ct,cs,ci = data['Drawing']['atomPtrs']
-    cij = ci+2
     SGData = generalData['SGData']
     cellArray = G2lat.CellBlock(1)
@@ -1259 +1257 @@
                     atom[cmx:cmx+3] = np.inner(mom,M)*nl.det(M)
                 else:    
-                    atom[cmx:cmx+3] = np.inner(mom,M)*nl.det(M)*SpnFlp[opNum-1]
+                    atom[cmx:cmx+3] = np.inner(mom,M)*nl.det(M)*SGData['SpnFlp'][opNum-1]
             atom[cs-1] = str(item[2])+'+'
             atom[cs+5:cs+5+6] = item[1]
@@ -3572 +3570 @@
         '''Adds H atoms to fill out coordination sphere for selected atoms
         '''
-        cx,ct,cs,ci = getAtomPtrs(data)      
+        cx,ct,cs,cia = getAtomPtrs(data)      
         indx = getAtomSelections(Atoms,ct-1)
         if not indx: return
@@ -3798 +3796 @@
 
     def AtomDelete(event):
-        cx,ct,cs,ci = getAtomPtrs(data,ct-1)      
+        cx,ct,cs,ci = getAtomPtrs(data)      
         indx = getAtomSelections(Atoms)
         colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
@@ -4795 +4793 @@
                         i,min=10.,max=50.,size=(50,25)),0,WACV)
                 return boxSizer
-            
-            def OnByMolec(event):
-                RMCPdict['byMolec'] = bymolec.GetValue()
-                wx.CallAfter(UpdateRMC)
-                            
+                                        
             def OnReStart(event):
                 RMCPdict['ReStart'][0] = not RMCPdict['ReStart'][0]
@@ -4970 +4964 @@
                 lineSizer.Add(wx.StaticText(G2frame.FRMC,label=' Lattice multipliers:'),0,WACV)
                 lineSizer.Add(GetSuperSizer(),0,WACV)
-                # bymolec = wx.CheckBox(G2frame.FRMC,label='Save in molecule order?')
-                # bymolec.SetValue(RMCPdict['byMolec'])
-                # bymolec.Bind(wx.EVT_CHECKBOX,OnByMolec)
-                # lineSizer.Add(bymolec,0,WACV)
                 lineSizer.Add(wx.StaticText(G2frame.FRMC,label=' Num. atoms per group '),0,WACV)
                 lineSizer.Add(G2G.ValidatedTxtCtrl(G2frame.FRMC,RMCPdict,'Natoms',min=1,size=[40,25]),0,WACV)
@@ -7573 +7563 @@
     def DrawAtomLabel(event):
         cx,ct,cs,ci = getAtomPtrs(data,draw=True)      
-        indx = getAtomSelections(drawAtomsct-1)
+        indx = getAtomSelections(drawAtoms,ct-1)
         if not indx: return
         generalData = data['General']
@@ -7673 +7663 @@
         indx.sort()
         colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
-        cuij = cui+2
+        cuij = ci+2
         cmx = 0
         if 'Mx' in colLabels:
@@ -7711 +7701 @@
                             else:    
                                 atom[cmx:cmx+3] = np.inner(mom,M)*nl.det(M)*SpnFlp[opNum-1]
-                        if atom[cui] == 'A':
+                        if atom[cuij] == 'A':
                             Uij = atom[cuij:cuij+6]
                             Uij = G2spc.U2Uij(np.inner(np.inner(M,G2spc.Uij2U(Uij)),M))
@@ -7903 +7893 @@
         except:
             pass
-        atomData = data['Drawing']['Atoms']
-        numAtoms = len(atomData)
-        cx,ct,cs,ci = data['Drawing']['atomPtrs']
-        cij = ci+2
         colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
         cmx = 0
         if 'Mx' in colLabels:
             cmx = colLabels.index('Mx')
-        SGData = generalData['SGData']
-        cellArray = G2lat.CellBlock(1)
-        nind = len(indx)
         pgbar = wx.ProgressDialog('Fill molecular coordination',
                                     'Passes done=0 %0',params['maxrep'], 
@@ -7966 +7949 @@
         indx.sort()
         atomData = data['Drawing']['Atoms']
-        numAtoms = len(atomData)
         cx,ct,cs,ci = data['Drawing']['atomPtrs']
-        cij = ci+2
         colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
         cmx = 0
         if 'Mx' in colLabels:
             cmx = colLabels.index('Mx')
-        SGData = generalData['SGData']
-        cellArray = G2lat.CellBlock(1)
         nind = len(indx)
         pgbar = wx.ProgressDialog('Fill CN sphere for %d atoms'%nind,'Atoms done=',nind+1, 
@@ -10142 +10121 @@
         atomData = data['Atoms']
         Indx = {}
-        atInd = [-1,-1,-1]
         data['testRBObj'] = {}
         if len(rbNames) == 1: