Changeset 5513 for trunk/GSASIIphsGUI.py

Timestamp:

Mar 14, 2023 8:25:52 AM (2 years ago)

Author:

vondreele

Message:

fix normalization issues in G2lat.H2ThPh to avoid divide by zeros
spin RB GUI mods
add contour plot of sqrt(W)*delt-Y plot
fix np.int -> np.int32 in G2spc & shapes

File:

• trunk/GSASIIphsGUI.py (modified) (4 diffs)

trunk/GSASIIphsGUI.py ¶

@@ -2949 +2949 @@
         for hist in UseList:
             UseList[hist]['Scale'] /= detTrans      #scale by 1/volume ratio
-            UseList[hist]['Mustrain'][4:6] = [NShkl*[0.01,],NShkl*[False,]]
-            UseList[hist]['HStrain'] = [NDij*[0.0,],NDij*[False,]]
+            if 'P' in UseList[hist]['Type']:
+                UseList[hist]['Mustrain'][4:6] = [NShkl*[0.01,],NShkl*[False,]]
+                UseList[hist]['HStrain'] = [NDij*[0.0,],NDij*[False,]]
         newPhase['General']['Map'] = mapDefault.copy()
         sub = G2frame.GPXtree.AppendItem(parent=
@@ -11453 +11454 @@
                         raise ValueError
                     RBObj['Orient'][0] = Q
-                    newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0]
-                    maxFrac = 0.0
-                    for Id in RBObj['Ids']:
-                        maxFrac = max(maxFrac,data['Atoms'][AtLookUp[Id]][cx+3])
-                    for i,Id in enumerate(RBObj['Ids']):
-                        data['Atoms'][AtLookUp[Id]][cx:cx+3] = newXYZ[i]
-                        data['Atoms'][AtLookUp[Id]][cx+3] = maxFrac
-                    data['Atoms'] = G2lat.RBsymCheck(data['Atoms'],ct,cx,cs,AtLookUp,Amat,RBObj['Ids'],SGData)
+                    if rbType != 'Spin':
+                        newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0]
+                        maxFrac = 0.0
+                        for Id in RBObj['Ids']:
+                            maxFrac = max(maxFrac,data['Atoms'][AtLookUp[Id]][cx+3])
+                        for i,Id in enumerate(RBObj['Ids']):
+                            data['Atoms'][AtLookUp[Id]][cx:cx+3] = newXYZ[i]
+                            data['Atoms'][AtLookUp[Id]][cx+3] = maxFrac
+                        data['Atoms'] = G2lat.RBsymCheck(data['Atoms'],ct,cx,cs,AtLookUp,Amat,RBObj['Ids'],SGData)
                     data['Drawing']['Atoms'] = []
                     UpdateDrawAtoms()
@@ -11579 +11581 @@
                 for name in ['atColor','atType','Natoms','nSH','radius','RBname','RBsym']:
                     RBObj[name].append(rbData[name])
+                RBObj['hide'].append(False)
                 RBData['Spin'][rbIds[selection]]['useCount'] += 1
                 G2plt.PlotStructure(G2frame,data)
@@ -12886 +12889 @@
             else:
                 rbNames[key] = ['Residue',rbRes]
-        for rbSpn in RBData.get('Spin',{}):     #patch get for old files
-            key = RBData['Spin'][rbSpn]['RBname']
-            if key in rbNames:
-                dups.append(key)
-            else:
-                rbNames[key] = ['Spin',rbSpn]
+        if data['General']['Type'] == 'nuclear': #exclude other phase types
+            for rbSpn in RBData.get('Spin',{}):     #patch get for old files
+                key = RBData['Spin'][rbSpn]['RBname']
+                if key in rbNames:
+                    dups.append(key)
+                else:
+                    rbNames[key] = ['Spin',rbSpn]
                 
         if dups: