Changeset 942 for trunk/GSASIIstrIO.py

Timestamp:

Jun 5, 2013 9:26:36 AM (12 years ago)

Author:

vondreele

Message:

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

File:

• trunk/GSASIIstrIO.py (modified) (2 diffs)

trunk/GSASIIstrIO.py ¶

@@ -483 +483 @@
     print >>pFile,' Initial shift factor: ','%.3f'%(Controls['shift factor'])
     
-def GetFFtable(General):
-    ''' returns a dictionary of form factor data for atom types found in General
-
-    :param dict General: dictionary of phase info.; includes AtomTypes
-    :return: FFtable, dictionary of form factor data; key is atom type
-
-    '''
-    atomTypes = General['AtomTypes']
-    FFtable = {}
-    for El in atomTypes:
-        FFs = G2el.GetFormFactorCoeff(El.split('+')[0].split('-')[0])
-        for item in FFs:
-            if item['Symbol'] == El.upper():
-                FFtable[El] = item
-    return FFtable
-    
-def GetBLtable(General):
-    ''' returns a dictionary of neutron scattering length data for atom types & isotopes found in General
-
-    :param dict General: dictionary of phase info.; includes AtomTypes & Isotopes
-    :return: BLtable, dictionary of scattering length data; key is atom type
-    '''
-    atomTypes = General['AtomTypes']
-    BLtable = {}
-    isotopes = General['Isotopes']
-    isotope = General['Isotope']
-    for El in atomTypes:
-        BLtable[El] = [isotope[El],isotopes[El][isotope[El]]]
-    return BLtable
-        
 def GetPawleyConstr(SGLaue,PawleyRef,pawleyVary):
     'needs a doc string'
@@ -900 +870 @@
         pId = PhaseData[name]['pId']
         pfx = str(pId)+'::'
-        FFtable = GetFFtable(General)
-        BLtable = GetBLtable(General)
+        FFtable = G2el.GetFFtable(General['AtomTypes'])
+        BLtable = G2el.GetBLtable(General)
         FFtables.update(FFtable)
         BLtables.update(BLtable)