Changeset 3220

Timestamp:

Jan 12, 2018 2:18:13 PM (6 years ago)

Author:

vondreele

Message:

minor fixes to commensurate magnetic cif import & display

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (2 diffs)
• GSASIIspc.py (modified) (3 diffs)
• imports/G2phase_CIF.py (modified) (3 diffs)

trunk/GSASIIphsGUI.py

@@ -86 +86 @@
         cents = [0,]
         if len(Cents) > 1:
-            cents = text[-1].split(';')
+            cents = self.text[-1].split(';')
         lentable = len(self.table)
-        for line in text:
+        for line in self.text:
             mainSizer.Add(wx.StaticText(self.panel,label='     %s     '%(line)),0,WACV)
         ncol = self.table[0].count(',')+2
@@ -5312 +5312 @@
                         xyzB = np.array(atomB[cx:cx+3])
                         Uij = atomB[cuij:cuij+6]
-#                        GSASIIpath.IPyBreak()
                         result = G2spc.GenAtom(xyzB,SGData,False,Uij,True)
                         for item in result:

trunk/GSASIIspc.py

@@ -502 +502 @@
     mulList = [2,3,3,4,4,5,5,5,5,6,6,7,7,7,7,7,7,8,8,8,8,9,9,9,9,9,9]
     prodList = [1.,1.,2.,1.,3.,1.,2.,3.,4.,1.,5.,1.,2.,3.,4.,5.,6.,1.,3.,5.,7.,1.,2.,4.,5.,7.,8.]
+    nCen = len(Cen)
     for i,cen in enumerate(Cen):
         txt = ''
@@ -513 +514 @@
                     break
         lattTxt += txt[:-1]+'; '
-        if i and not i%8:
+        if i and not i%8 and i < nCen-1:    #not for the last cen!
             lattTxt += '\n     '
     return lattTxt[:-2]
@@ -3089 +3090 @@
         'P 6 c c','P 63 c m','P 63 m c','P -6 m 2','P -6 c 2','P -6 2 m',
         'P -6 2 c','P 6/m m m','P 6/m c c','P 63/m c m','P 63/m m c',),
-    'Pm3m': ('P 2 3','P 21 3','P m 3','P n 3','P a 3','P 4 3 2','P 42 3 2',
-        'P 43 3 2','P 41 3 2','P -4 3 m','P -4 3 n','P m 3 m','P m -3 m','P n 3 n',
-        'P m 3 n','P n 3 m','P n -3 n','P n -3 m','P m -3 n',),
+    'Pm3m': ('P 2 3','P 21 3','P m 3','P m -3','P n 3','P n -3','P a 3','P a -3',
+        'P 4 3 2','P 42 3 2','P 43 3 2','P 41 3 2','P -4 3 m','P -4 3 n',
+        'P m 3 m','P m -3 m','P n 3 n','P n -3 n',
+        'P m 3 n','P m -3 n','P n 3 m','P n -3 m',),
     'Im3m':('I 2 3','I 21 3','I m -3','I a -3', 'I 4 3 2','I 41 3 2',
         'I -4 3 m', 'I -4 3 d','I m -3 m','I m 3 m','I a -3 d','I n -3 n'),

trunk/imports/G2phase_CIF.py

@@ -250 +250 @@
                 if magnetic:
                     self.MPhase['General']['SGData'] = SGData
-#                    self.MPhase['General']['SGData']['SpnFlp'] = censpn
                     self.MPhase['General']['SGData']['MagSpGrp'] = MSSpGrp.replace(',','').replace('\\','')
-#                    self.MPhase['General']['SGData']['MagPtGp'] = blk.get('_space_group.magn_point_group')
-#                    if not self.MPhase['General']['SGData']['MagPtGp']:
-#                        self.MPhase['General']['SGData']['MagPtGp'] = blk.get('_space_group.magn_point_group_name')
                     self.MPhase['General']['SSGData'] = SSGData
-    #                GenSym,GenFlg = G2spc.GetGenSym(SGData)
-    #                self.MPhase['General']['SGData']['GenSym'] = GenSym
-    #                self.MPhase['General']['SGData']['GenFlg'] = GenFlg
 
             if magnetic:    #replace std operaors with those from cif file - probably not the same!
@@ -304 +297 @@
                     spnflp = []
                     for op in sgoploop:
-                        M,T,S = G2spc.MagText2MTS(op[opid])
-                        SGData['SGOps'].append([np.array(M,dtype=float),T])
-                        spnflp.append(S)
+                        try:
+                            M,T,S = G2spc.MagText2MTS(op[opid])
+                            SGData['SGOps'].append([np.array(M,dtype=float),T])
+                            spnflp.append(S)
+                        except KeyError:
+                            self.warnings += 'Space group operator '+op[opid]+' is not recognized by GSAS-II'
+                            return False
                     censpn = []
                     for cent in sgcenloop:
@@ -321 +318 @@
                     MagPtGp = blk.get('_space_group_magn.point_group_name')
                 self.MPhase['General']['SGData']['MagPtGp'] = MagPtGp
-
-                    
 
             # cell parameters