Changeset 5123

Timestamp:

Jan 5, 2022 9:45:01 PM (2 years ago)

Author:

toby

Message:

1st pass at fixing Mogul imports

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIrestrGUI.py (modified) (4 diffs)

trunk/GSASIIphsGUI.py

@@ -5260 +5260 @@
             # initialize fullrmc dictionary if needed
             RMCPdict = data['RMC']['fullrmc'] = data['RMC'].get('fullrmc',{})
-            # always update, in case atoms have been updated
+            # update, if atoms list has been updated
             Atypes = [atype.split('+')[0].split('-')[0] for atype in data['General']['AtomTypes']]
             aTypes = dict(zip(Atypes,len(Atypes)*[0.10,]))
-            atSeq = list(aTypes.keys())
-            lenA = len(atSeq)
-            Pairs= []
-            for pair in [[' %s-%s'%(atSeq[i],atSeq[j]) for j in range(i,lenA) if 'Va' not in atSeq[j]]
+            if len(data['RMC']['fullrmc'].get('aTypes',-1)) != len(aTypes):
+                #print('atypes has changed')
+                atSeq = list(aTypes.keys())
+                lenA = len(atSeq)
+                Pairs= []
+                for pair in [[' %s-%s'%(atSeq[i],atSeq[j]) for j in range(i,lenA) if 'Va' not in atSeq[j]]
                                  for i in range(lenA) if 'Va' not in atSeq[i]]:
-                Pairs += pair
-            Pairs = {pairs:[0.0,0.0,0.0] for pairs in Pairs}
-            RMCPdict.update({'aTypes':aTypes,'atSeq':atSeq,'Pairs':Pairs})
+                    Pairs += pair
+                Pairs = {pairs:[0.0,0.0,0.0] for pairs in Pairs}
+                RMCPdict.update({'aTypes':aTypes,'atSeq':atSeq,'Pairs':Pairs})
             RMCPdict['files'] = RMCPdict.get('files',
                             {'Neutron real space data; G(r): ':['Select',1.,'G(r)',0,True],

trunk/GSASIIrestrGUI.py

@@ -104 +104 @@
         
     def getMOGULFile():
+        # Type,Classification, No. of hits, Query value, Mean, Std. dev.
+        colNums = [0,2,3,5,6,7]
         dlg = wx.FileDialog(G2frame,message='Choose MOGUL csv file',
             defaultDir='.',defaultFile="",wildcard="MOGUL csv file (*.csv)|*.csv",
@@ -114 +116 @@
                 head = mogul.readline()
                 if 'Type' not in head:
-                    print (head)
-                    print ('**** ERROR - not a MOGUL csv file selected, try again ****')
+                    print ('Note: header line is\n',head)
+                    print ('**** ERROR - file selected is not a MOGUL csv file, try again ****')
                     mogul = []
+                else:
+                    for i,k in enumerate(('Type','Classification',
+                            'No. of hits','Query value','Mean','Std. dev.')):
+                        try:
+                            colNums[i] = head.split(',').index(k)
+                        except ValueError:
+                            pass
         finally:
             dlg.Destroy()
-        return mogul        #advanced past 1st line
+        return mogul,colNums        #file pointer advanced past 1st line & col pointers
         
     def OnPlotAARestraint(event):
@@ -360 +369 @@
 
     def AddMogulBondRestraint(bondRestData):
-        mogul = getMOGULFile()
+        mogul,colNums = getMOGULFile()
         for line in mogul:
             items = line.split(',')
-            if 'bond' == items[0]:
-                oName,tName = items[2].split()
+            if 'bond' == items[colNums[0]]:
+                oName,tName = items[colNums[1]].split()
                 oInd = Names.index(oName)
                 tInd = Names.index(tName)
-                if items[3] != 'No hits':
-                    dist = float(items[6])
-                    esd = float(items[7])
+                if items[colNums[2]] != 'No hits':
+                    dist = float(items[colNums[4]])
+                    esd = float(items[colNums[5]])
                 else:
-                    dist = float(items[5])
+                    dist = float(items[colNums[3]])
                     esd = 0.02
                 newBond = [[Ids[oInd],Ids[tInd]],['1','1'],dist,esd]
@@ -513 +522 @@
         
     def AddMogulAngleRestraint(angleRestData):
-        mogul = getMOGULFile()
+        mogul,colNums = getMOGULFile()
         for line in mogul:
             items = line.split(',')
-            if 'angle' == items[0]:
-                aName,bName,cName = items[2].split()
+            if 'angle' == items[colNums[0]]:
+                aName,bName,cName = items[colNums[1]].split()
                 aInd = Names.index(aName)
                 bInd = Names.index(bName)
                 cInd = Names.index(cName)
-                if items[3] != 'No hits':
-                    angle = float(items[6])
-                    esd = float(items[7])
+                if items[colNums[2]] != 'No hits':
+                    angle = float(items[colNums[4]])
+                    esd = float(items[colNums[5]])
                 else:
-                    angle = float(items[5])
+                    angle = float(items[colNums[3]])
                     esd = 2.00
                 newAngle = [[Ids[aInd],Ids[bInd],Ids[cInd]],['1','1','1'],angle,esd]