Changeset 3211

Timestamp:

Jan 1, 2018 2:12:54 PM (6 years ago)

Author:

vondreele

Message:

fix integer divide in wave display
some fixes to mcif import

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIplot.py (modified) (1 diff)
• GSASIIspc.py (modified) (1 diff)
• imports/G2phase_CIF.py (modified) (2 diffs)

trunk/GSASIIphsGUI.py

@@ -1829 +1829 @@
             Choice = []
             for item in SSChoice:
-                if generalData['SGData']['SGGray']:
+                if generalData['SGData'].get('SGGray',False):
                     E,SSG = G2spc.SSpcGroup(generalData['SGData'],item+'s')                    
                 else:

trunk/GSASIIplot.py

@@ -4113 +4113 @@
         ' at %.4f %.4f %.4f'%(atxyz[0],atxyz[1],atxyz[2])
     ix = -np.array(np.rint(rhoSize[:3]*atxyz)+1,dtype='i')
-    ix += (rhoSize[:3]/2)
+    ix += (rhoSize[:3]//2)
     ix = ix%rhoSize[:3]
     rho = np.roll(np.roll(np.roll(Map['rho'],ix[0],axis=0),ix[1],axis=1),ix[2],axis=2)
-    ix = rhoSize[:3]/2
+    ix = rhoSize[:3]//2
     ib = 4
     hdx = [2,2,2]       #this needs to be something for an offset correction on atom positions

trunk/GSASIIspc.py

@@ -2933 +2933 @@
     if "1'" in rspc:
         gray = " 1'"
-        rspc = rspc[:-2]
+        rspc = rspc.replace("1'",'')
     elif rspc[-1:] == 'H': # hexagonal is assumed and thus can be ignored
         rspc = rspc[:-1]
+    else:
+        rspc = rspc.replace("'",'')
     # look for a match in the spacegroup lists
     for i in spglist.values():

trunk/imports/G2phase_CIF.py

@@ -179 +179 @@
                     sspgrp[1] = "("+sspgrp[1]
                     SpGrp = G2spc.StandardizeSpcName(sspgrp[0])
+                    MSpGrp = sspgrp[0]
                     self.MPhase['General']['Type'] = 'magnetic'
                     self.MPhase['General']['AtomPtrs'] = [3,1,10,12]
@@ -189 +190 @@
                 if not SpGrp:
                     print (sspgrp)
-                    self.warnings += 'No space group name was found in the CIF.'
+                    self.warnings += 'Space group name '+sspgrp[0]+sspgrp[1]+' not recognized by GSAS-II'
                     return False
                 SuperSg = sspgrp[1].replace('\\','')