Changeset 3221

Timestamp:

Jan 13, 2018 9:20:13 AM (6 years ago)

Author:

vondreele

Message:

fix import of magnetic structures from .EXP files
complete list of pre & post 2002 cubic space groups
make sure SGDataSGGray? is present

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (2 diffs)
• GSASIIspc.py (modified) (1 diff)
• imports/G2phase.py (modified) (4 diffs)

trunk/GSASIIphsGUI.py

@@ -1157 +1157 @@
                 generalData['AtomPtrs'] = [3,1,10,12]
         if generalData['Modulated']:
-            if 'SGGray' not in generalData['SGData']:
-                generalData['SGData']['SGGray'] = False
-            generalData['Modulated'] = True
             if 'Super' not in generalData:
                 generalData['Super'] = 1
@@ -1171 +1168 @@
         if 'HydIds' not in generalData:
             generalData['HydIds'] = {}
+        if generalData['Type'] == 'magnetic':
+            if 'SGGray' not in generalData['SGData']:
+                generalData['SGData']['SGGray'] = False
+                
 # end of patches
         cx,ct,cs,cia = generalData['AtomPtrs']

trunk/GSASIIspc.py

@@ -3094 +3094 @@
         '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'),
-    'Fm3m':('F 2 3','F m -3','F d -3','F 4 3 2','F 41 3 2','F -4 3 m',
-        'F -4 3 c','F m -3 m','F m 3 m','F m -3 c','F d -3 m','F d -3 c',),
+    'Im3m':('I 2 3','I 21 3','I m 3','I m -3','I a 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 a -3 d','I n 3 n','I n -3 n'),
+    'Fm3m':('F 2 3','F m 3','F m -3','F d 3','F d -3',
+        'F 4 3 2','F 41 3 2','F -4 3 m','F -4 3 c',
+        'F m 3 m','F m -3 m','F m 3 c','F m -3 c',
+        'F d 3 m','F d -3 m','F d 3 c','F d -3 c',),
 }
 sgequiv_2002_orthorhombic = {}

trunk/imports/G2phase.py

@@ -262 +262 @@
                     self.warnings += '\nThe GSAS space group was not interpreted(!) and has been set to "P 1".'
                     self.warnings += "Change this in phase's General tab."                       
-#            elif 'SPNFLP' in key:
-#                SpnFlp = np.array([int(float(s)) for s in EXPphase[key].split()])
-#                SpnFlp = np.where(SpnFlp==0,1,SpnFlp)
-#                if SGData['SpGrp'][0] in ['A','B','C','I','R','F']:
-#                    SpnFlp += [1,1,1,1]
-#            elif 'MXDSTR' in key:
-#                MagDmin = float(EXPphase[key][:10])               
+            elif 'SPNFLP' in key:
+                SpnFlp = np.array([int(float(s)) for s in EXPphase[key].split()])
+                SpnFlp = np.where(SpnFlp==0,1,SpnFlp)
+                if SGData['SpGrp'][0] in ['A','B','C','I','R','F']:
+                    SpnFlp += [1,1,1,1]
+            elif 'MXDSTR' in key:
+                MagDmin = float(EXPphase[key][:10])               
             elif 'OD    ' in key:
                 SHdata = EXPphase[key].split() # may not have all 9 values
@@ -285 +285 @@
                 shNcof = int(SHvals[1])
         Atoms = []
+        Amat,Bmat = G2lat.cell2AB(abc+angles)
         if Ptype in ['nuclear','magnetic',]:
             for key in keyList:
@@ -308 +309 @@
                         XYZ = Atom[3:6]
                         Atom[7],Atom[8] = G2spc.SytSym(XYZ,SGData)[:2]
-#                        if Ptype == 'magnetic':
-#                            Atom = Atom[:7]+[0.,0.,0.]+Atom[7:]
                         Atom.append(ran.randint(0,sys.maxsize))
                         Atoms.append(Atom)
                     elif key[11:] == 'M' and key[6:8] == 'AT':
+                        Ptype = 'magnetic'
                         S = EXPphase[key]
-                        Atoms[-1] = Atom[:7]+[float(S[:10]),float(S[10:20]),float(S[20:30])]+Atom[7:]
+                        mom = np.array([float(S[:10]),float(S[10:20]),float(S[20:30])])
+                        mag = np.sqrt(np.sum(mom**2))
+                        mom = np.inner(Bmat,mom)*mag
+                        print (mom,mag)
+                        Atoms[-1] = Atom[:7]+list(mom)+Atom[7:]
         elif Ptype == 'macromolecular':
             for key in keyList:
@@ -355 +359 @@
         elif general['Type'] =='magnetic':
             general['AtomPtrs'] = [3,1,10,12]
-#            general['SGData']['SGSpin'] = SpnFlp
-#            general['MagDmin'] = MagDmin    
+            general['SGData']['SGSpin'] = SpnFlp
+            general['MagDmin'] = MagDmin    
         else:   #nuclear
             general['AtomPtrs'] = [3,1,7,9]