Changeset 388 for trunk/GSASIIspc.py

Timestamp:

Oct 9, 2011 9:34:43 AM (10 years ago)

Author:

vondreele

Message:

add SGPolax to SGData dictionary - marks arbitrary axes in polar space groups
remove plotting of #2 from instrument parameter plots

File:

• trunk/GSASIIspc.py (modified) (4 diffs)

trunk/GSASIIspc.py

@@ -82 +82 @@
     elif SGData['SGLaue'] in ['m3','m3m']:
         SGData['SGSys'] = SysSym[7]
+    SGData['SGPolax'] = SGpolar(SGData)
     return SGInfo[8],SGData
 
@@ -124 +125 @@
     except:
         return "Unknown error"
-    
-def SGPrint(SGData):
-    '''
-    Print the output of SpcGroup in a nicely formatted way. Used in SpaceGroup
-    input:
-        SGData - from SpcGroup
-    returns:
-        SGText - list of strings with the space group details
-    '''
-    POL = (' ','x','y','x y','z','x z','y z','xyz','111')
-    Mult = len(SGData['SGCen'])*len(SGData['SGOps'])*(int(SGData['SGInv'])+1)
+def SGpolar(SGData):
+    '''
+    Determine identity of polar axes if any
+    '''
+    POL = ('','x','y','x y','z','x z','y z','xyz','111')
     NP = [1,2,4]
     NPZ = [0,1]
@@ -143 +138 @@
         if M[1][2] > 0: NPZ[1] = 0
     NPol = (NP[0]+NP[1]+NP[2]+NPZ[0]*NPZ[1])*(1-int(SGData['SGInv']))
+    return POL[NPol]
+    
+def SGPrint(SGData):
+    '''
+    Print the output of SpcGroup in a nicely formatted way. Used in SpaceGroup
+    input:
+        SGData - from SpcGroup
+    returns:
+        SGText - list of strings with the space group details
+    '''
+    Mult = len(SGData['SGCen'])*len(SGData['SGOps'])*(int(SGData['SGInv'])+1)
     SGText = []
     SGText.append(' Space Group: '+SGData['SpGrp'])
@@ -158 +164 @@
     if SGData['SGInv']:
         SGText.append(' The inversion center is located at 0,0,0')
-    if NPol:
-        SGText.append(' The location of the origin is arbitrary in '+POL[NPol])
+    if SGData['SGPolax']:
+        SGText.append(' The location of the origin is arbitrary in '+SGData['SGPolax'])
     SGText.append('\n'+' The equivalent positions are:')
     if SGData['SGLatt'] != 'P':