Changeset 3390

Timestamp:

May 16, 2018 10:31:09 AM (5 years ago)

Author:

vondreele

Message:

fix issue with deleted phases in Restraints - they are now deleted from Restraints tree if selected
fix issue of a phase not used in any histogram - any set refine flags cause crash in refinement
now a phase is included in phase list if it is Used in any histogrsm - fixes to GetUsedHistogramsAndPhases? in G2strIO and GetUsedHistogramsAndPhasesfromTree? in G2dataGUI.
also some weird business in G2spc - had to swap two routines (SGProd & GetLittleGrpOps?) before debug in Spyder would load GSAS-II.

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (2 diffs)
• GSASIIrestrGUI.py (modified) (1 diff)
• GSASIIspc.py (modified) (3 diffs)
• GSASIIstrIO.py (modified) (1 diff)

trunk/GSASIIdataGUI.py

@@ -4184 +4184 @@
             Phase['pId'] = pId
             if Phase['Histograms']:
-                if phase not in Phases:
-                    Phases[phase] = Phase
                 for hist in Phase['Histograms']:
                     if 'Use' not in Phase['Histograms'][hist]:      #patch: add Use flag as True
                         Phase['Histograms'][hist]['Use'] = True         
                     if hist not in Histograms and Phase['Histograms'][hist]['Use']:
+                        if phase not in Phases:
+                            Phases[phase] = Phase
                         item = GetGPXtreeItemId(self,self.root,hist)
                         if item:
@@ -7742 +7742 @@
         if phaseName not in data:
             data[phaseName] = {}
-        G2restG.UpdateRestraints(G2frame,data[phaseName],phaseName)
+        G2restG.UpdateRestraints(G2frame,data,phaseName)
     elif G2frame.GPXtree.GetItemText(item) == 'Comments':
         SetDataMenuBar(G2frame,G2frame.dataWindow.DataCommentsMenu)

trunk/GSASIIrestrGUI.py

@@ -1907 +1907 @@
 
     # UpdateRestraints execution starts here
-    phasedata = G2frame.GetPhaseData()[phaseName]
-    restrData = data
+    try:
+        phasedata = G2frame.GetPhaseData()[phaseName]
+    except KeyError:        #delete unknown or previously deleted phases from Restraints
+        rId = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,'Restraints')
+        pId = G2gd.GetGPXtreeItemId(G2frame,rId,phaseName)
+        G2frame.GPXtree.Delete(pId)
+        print('Unknown phase '+phaseName+' is deleted from Restraints')
+        return
+    restrData = data[phaseName]
     if 'Bond' not in restrData:
         restrData['Bond'] = {'wtFactor':1.0,'Range':1.1,'Bonds':[],'Use':True}

trunk/GSASIIspc.py

@@ -1727 +1727 @@
         print (l)
         
+def SGProd(OpA,OpB):
+    '''
+    Form space group operator product. OpA & OpB are [M,V] pairs; 
+        both must be of same dimension (3 or 4). Returns [M,V] pair
+    '''
+    A,U = OpA
+    B,V = OpB
+    M = np.inner(B,A.T)
+    W = np.inner(B,U)+V
+    return M,W
+        
 def GetLittleGrpOps(SGData,vec):
     ''' Find rotation part of operators that leave vec unchanged
@@ -1743 +1754 @@
             Little.append([M,T])
     return Little
-        
-def SGProd(OpA,OpB):
-    '''
-    Form space group operator product. OpA & OpB are [M,V] pairs; 
-        both must be of same dimension (3 or 4). Returns [M,V] pair
-    '''
-    A,U = OpA
-    B,V = OpB
-    M = np.inner(B,A.T)
-    W = np.inner(B,U)+V
-    return M,W
         
 def MoveToUnitCell(xyz):
@@ -1903 +1903 @@
     return iabsnt,mulp,Uniq,phi
 
-def MagHKLchk(HKL,SGData):
-    SpnFlp = SGData['SpnFlp']
-    print(HKL)
-    Uniq = GenHKL(HKL,SGData)
+#def MagHKLchk(HKL,SGData):
+#    SpnFlp = SGData['SpnFlp']
+#    print(HKL)
+#    Uniq = GenHKL(HKL,SGData)
     
 def checkSSLaue(HKL,SGData,SSGData):

trunk/GSASIIstrIO.py

@@ -439 +439 @@
         if Phase['General']['Type'] == 'faulted': continue      #don't use faulted phases!
         if Phase['Histograms']:
-            if phase not in Phases:
-                pId = phaseNames.index(phase)
-                Phase['pId'] = pId
-                Phases[phase] = Phase
             for hist in Phase['Histograms']:
                 if 'Use' not in Phase['Histograms'][hist]:      #patch
                     Phase['Histograms'][hist]['Use'] = True         
                 if hist not in Histograms and Phase['Histograms'][hist]['Use']:
+                    if phase not in Phases:
+                        pId = phaseNames.index(phase)
+                        Phase['pId'] = pId
+                        Phases[phase] = Phase
                     try:
                         Histograms[hist] = allHistograms[hist]