Changeset 3654

Timestamp:

Oct 6, 2018 2:19:37 PM (5 years ago)

Author:

vondreele

Message:

fix to bug if no atom types selected for mag atom check
add code to transform monoclinics to nicer unit cells - currently disabled

Location:

trunk

Files:

• GSASIIlattice.py (modified) (3 diffs)
• GSASIIpwdGUI.py (modified) (2 diffs)
• GSASIIspc.py (modified) (2 diffs)

trunk/GSASIIlattice.py

@@ -312 +312 @@
     :param ifMag: bool True if convert to magnetic phase; 
         if True all nonmagnetic atoms will be removed
+        
+    :return: newPhase dict modified G2 phase info
+    :return: atCodes list atom transformation codes
         
     '''
@@ -360 +363 @@
     return newPhase,atCodes
     
-def FindNonstandard(Phase):
-    'This makes occasional mistakes!'
+def FindNonstandard(controls,Phase):
+    '''
+    Find nonstandard setting of magnetic cell that aligns with parent nuclear cell
+    
+    :param controls: list unit cell indexing controls
+    :param Phase: dict new magnetic phase data (NB:not G2 phase construction); modified here
+    :return: None
+        
+    '''
     abc = np.eye(3)
     cba = np.rot90(np.eye(3))
@@ -410 +420 @@
             return Nresult,Uvec,NTrans
         else:
-            Nresult = [SpGrp,'']
             return None
+    elif 'mono' in SGData['SGSys']:
+        return None         #temp. disable
+        newcell = TransformCell(controls[6:12],Trans)
+        MatsA = np.array([[1.,0.,0.],[0.,1.,0.],[1.,0,1.]])
+        MatsB = np.array([[1.,0.,0.],[0.,1.,0.],[-1.,0,1.]])
+        if not 70. < newcell[4] < 110.:
+            MSG[1] = MSG[1].replace('c','n')
+            MSG[0] = MSG[0].replace('C_c','C_B').replace('P_A','P_I')
+            if '_' in MSG[0]:
+                bns = MSG[0][2]
+            Nresult = [' '.join(MSG)+'  ',bns]
+            if newcell[4] > 110.:
+                if newcell[2] > newcell[0]:
+                    Mats = MatsA
+                else:
+                    Mats = MatsA.T
+            elif newcell[4] < 70.:
+                if newcell[2] > newcell[0]:
+                    Mats = MatsB
+                else:
+                    Mats = MatsB.T
+            NTrans = np.inner(Mats,Trans.T)
+            return Nresult,Uvec,NTrans
     return None
         

trunk/GSASIIpwdGUI.py

@@ -3601 +3601 @@
         if not magAtms:
             phase['Keep'] = True
-            return
+            return []
         invTrans = nl.inv(Trans)
         atCodes = []
@@ -3685 +3685 @@
                 RVT = None
                 if keepaxes:
-                    RVT = G2lat.FindNonstandard(phase)
+                    RVT = G2lat.FindNonstandard(controls,phase)
                 if RVT is not None:
                     result,Uvec,Trans = RVT

trunk/GSASIIspc.py

@@ -776 +776 @@
                 BNSsym.update({'P_B':[.5,0,.5],'P_C':[.5,.5,0]})
             elif SGData['SGUniq'] == 'b':
-                BNSsym.update({'P_A':[.5,.5,0],'P_C':[0,.5,.5]})
+                BNSsym.update({'P_A':[.5,.5,0],'P_C':[0,.5,.5],'P_I':[.5,.5,.5]})
             elif SGData['SGUniq'] == 'c':
                 BNSsym.update({'P_A':[0,.5,.5],'P_B':[.5,0,.5]})
@@ -821 +821 @@
                 BNSsym.update({'C_b':[0,.5,.0],'C_c':[0,0,.5]})
             elif SGData['SGUniq'] == 'b':
-                BNSsym.update({'C_a':[.5,0,0],'C_c':[0,0,.5]})
+                BNSsym.update({'C_a':[.5,0,0],'C_c':[0,0,.5],'C_B':[.5,0.,.5]})
         elif SGData['SGSys'] == 'orthorhombic':
             BNSsym = {'C_a':[.5,0,0],'C_b':[0,.5,0],'C_c':[0,0,.5],