Changeset 942 for trunk/GSASIIstrMath.py

Timestamp:

Jun 5, 2013 9:26:36 AM (9 years ago)

Author:

vondreele

Message:

mods for MC/SA:
moved scat fac routines from GSASIIstrIO.py & GSASIIstrMath.py to GSASIIElem.py

File:

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

trunk/GSASIIstrMath.py

@@ -516 +516 @@
     return Tdata,Mdata,Fdata,Xdata,dXdata,IAdata,Uisodata,Uijdata
     
-def getFFvalues(FFtables,SQ):
-    'Needs a doc string'
-    FFvals = {}
-    for El in FFtables:
-        FFvals[El] = G2el.ScatFac(FFtables[El],SQ)[0]
-    return FFvals
-    
-def getBLvalues(BLtables):
-    'Needs a doc string'
-    BLvals = {}
-    for El in BLtables:
-        BLvals[El] = BLtables[El][1][1]
-    return BLvals
-        
 def StructureFactor(refList,G,hfx,pfx,SGData,calcControls,parmDict):
     ''' Compute structure factors for all h,k,l for phase
@@ -557 +543 @@
         FP = np.array([FFtables[El][hfx+'FP'] for El in Tdata])
         FPP = np.array([FFtables[El][hfx+'FPP'] for El in Tdata])
-    maxPos = len(SGData['SGOps'])
     Uij = np.array(G2lat.U6toUij(Uijdata))
     bij = Mast*Uij.T
@@ -568 +553 @@
         if not len(refl[-1]):                #no form factors
             if 'N' in parmDict[hfx+'Type']:
-                refl[-1] = getBLvalues(BLtables)
+                refl[-1] = G2el.getBLvalues(BLtables)
             else:       #'X'
-                refl[-1] = getFFvalues(FFtables,SQ)
+                refl[-1] = G2el.getFFvalues(FFtables,SQ)
         for i,El in enumerate(Tdata):
             FF[i] = refl[-1][El]           
@@ -611 +596 @@
         FP = np.array([FFtables[El][hfx+'FP'] for El in Tdata])
         FPP = np.array([FFtables[El][hfx+'FPP'] for El in Tdata])
-    maxPos = len(SGData['SGOps'])       
     Uij = np.array(G2lat.U6toUij(Uijdata))
     bij = Mast*Uij.T