Changeset 3285

Timestamp:

Feb 14, 2018 1:35:44 PM (5 years ago)

Author:

vondreele

Message:

start on symmetry constraints for magnetic modulations
add error message if formula missing for making PDF.

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (2 diffs)
• GSASIImath.py (modified) (2 diffs)
• GSASIIspc.py (modified) (3 diffs)

trunk/GSASIIdataGUI.py

@@ -3979 +3979 @@
                                 
                             except ValueError:
+                                G2G.G2MessageBox(self,'Carbon-based (and wrong) PDF will be generated','Missing chemical formula')
                                 ElData = G2elem.GetElInfo('C',Parms)
                                 sumnum = 1.0
@@ -3984 +3985 @@
                                 ElList['C'] = ElData
                     ElLists.append(ElList)
-                    print(sumnum)
                 id, cookie = self.GPXtree.GetNextChild(self.root, cookie)
             if len(TextList) < 1:

trunk/GSASIImath.py

@@ -1622 +1622 @@
     generalData = data['General']
     cell = generalData['Cell'][1:7]
-    ABC = np.array(cell[:3])
     G,g = G2lat.cell2Gmat(cell)
     SGData = generalData['SGData']
@@ -1635 +1634 @@
     for atom in atoms:
         atxyz = np.array(atom[cx:cx+3])
-#        atxyz = G2spc.MoveToUnitCell(np.array(atom[cx:cx+3]))[0]
         atuij = np.array(atom[cia+2:cia+8])
         Sfrac = atom[-1]['SS1']['Sfrac']

trunk/GSASIIspc.py

@@ -1446 +1446 @@
             'mmm':['','s00','0s0','00s','ss0','s0s','0ss','q00','0q0','00q','0qq','q0q','qq0'],
             '4/m':['','q','s','s0',],
-            '4/mmm':['','q00','s00','ss0','0ss','s0s','qq0','qqs','0q0','s0s0','00ss','s00s'],
+            '4/mmm':['','q00','s00','s0s','ss0','0ss','qq0','qqs','0q0','s0s0','00ss','s00s','ss00','0ss0','0s0s'],
             '3':['','t'],
             '3m1':['','t0','0s','t00','0s0'],
             '31m':['','t00','0ss'],
             '6/m':['','h','t','s','s0'],
-            '6/mmm':['','h00','t00','s00','ss0','0ss','s0s','s0s0','00ss','s00s']}
+            '6/mmm':['','h00','t00','s00','ss0','0ss','s0s','s0s0','00ss','s00s','ss00','0ss0','0s0s']}
     laue = SGData['SGLaue']
     SSChoice = []
@@ -2364 +2364 @@
         if siteSym == '1':
             CSI = [[1,0,0],[2,0,0],[3,0,0],[4,0,0],[5,0,0],[6,0,0], 
-                [7,0,0],[8,0,0],[9,0,0],[10,0,0],[11,0,0],[12,0,0]],[12*[1.,0.,0.]]
+                [7,0,0],[8,0,0],[9,0,0],[10,0,0],[11,0,0],[12,0,0]],12*[[1.,0.,0.]]
         elif siteSym == '-1':
-            CSI = [6*[0,0,0],[1,0,0],[2,0,0],[3,0,0],[4,0,0],[5,0,0],[6,0,0]],[6*[0.,0.,0.],6*[1.,0.,0.]]
+            CSI = [[0,0,0],[0,0,0],[0,0,0],[0,0,0],[0,0,0],[0,0,0],
+                 [1,0,0],[2,0,0],[3,0,0],[4,0,0],[5,0,0],[6,0,0]],
+            [[0.,0.,0.],[0.,0.,0.],[0.,0.,0.],[0.,0.,0.],[0.,0.,0.],[0.,0.,0.],
+                 [1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],]
         else:
             tau = np.linspace(0,1,49,True)
@@ -2473 +2476 @@
     
     def DoMag():
-        CSI = [[1,0,0],[2,0,0],[3,0,0], [4,0,0],[5,0,0],[6,0,0]],[6*[1.,0.,0.]]
+        CSI = [[1,0,0],[2,0,0],[3,0,0], [4,0,0],[5,0,0],[6,0,0]],   \
+            [[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.]]
         if siteSym == '1':
-            CSI = [[1,0,0],[2,0,0],[3,0,0], [4,0,0],[5,0,0],[6,0,0]],[6*[1.,0.,0.]]
-        elif siteSym == '-1':
-            CSI = [[1,0,0],[2,0,0],[3,0,0], [0,0,0],[0,0,0],[0,0,0]],[3*[1.,0.,0.],3*[0.,0.,0.]]
+            CSI = [[1,0,0],[2,0,0],[3,0,0], [4,0,0],[5,0,0],[6,0,0]],   \
+                [[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.]]
+        elif siteSym in ['-1','mmm','2/m(x)','2/m(y)','2/m(z)','4/mmm001']:
+            CSI = [[0,0,0],[0,0,0],[0,0,0], [1,0,0],[2,0,0],[3,0,0]],   \
+                [[0.,0.,0.],[0.,0.,0.],[0.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.]]
         return CSI,None,None