Changeset 3755

Timestamp:

Dec 6, 2018 1:17:49 PM (4 years ago)

Author:

vondreele

Message:

change delt-M for mag. derivative calcs to 1.e-6 - same results.
use this code for single crystal magnetism as well (untestes)

File:

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

trunk/GSASIIstrMath.py

@@ -945 +945 @@
     :param dict calcControls:
     :param dict ParmDict:
+        
+    :returns: copy of new refList - used in calculating numerical derivatives
 
     '''        
@@ -1062 +1064 @@
 
 def MagStructureFactorDerv2(refDict,G,hfx,pfx,SGData,calcControls,parmDict):
-    '''Compute magnetic structure factor derivatives numerically on blocks of reflections - for powders/nontwins only
+    '''Compute magnetic structure factor derivatives numerically - for powders/nontwins only
     input:
     
@@ -1079 +1081 @@
     
     trefDict = copy.deepcopy(refDict)
-    dM = 0.0001
+    dM = 1.e-6
     dFdvDict = {}
     for parm in parmDict:
@@ -3787 +3789 @@
             dFdvDict = StructureFactorDervTw2(refDict,G,hfx,pfx,SGData,calcControls,parmDict)
         else:   #correct!!
-            if Phase['General']['Type'] == 'magnetic':  #is this going to work for single crystal mag data?
-                dFdvDict = MagStructureFactorDerv2(refDict,G,hfx,pfx,SGData,calcControls,parmDict)
+            if Phase['General']['Type'] == 'magnetic': 
+                dFdvDict = MagStructureFactorDerv(refDict,G,hfx,pfx,SGData,calcControls,parmDict)
+                dFdvDict.update(MagStructureFactorDerv2(refDict,G,hfx,pfx,SGData,calcControls,parmDict))
             else:
                 dFdvDict = StructureFactorDerv2(refDict,G,hfx,pfx,SGData,calcControls,parmDict)