Changeset 1852 for trunk/GSASIIstrIO.py

Timestamp:

May 14, 2015 10:31:16 AM (8 years ago)

Author:

vondreele

Message:

addmtexture analysis tutorial to list in G2ctrls
remove Clear Texture - not needed (commented out for now)
Add print of resonant form factors for x-ray & cw neutron refinements. Appears in the results part of the ,lst file

File:

• trunk/GSASIIstrIO.py (modified) (6 diffs)

trunk/GSASIIstrIO.py

@@ -250 +250 @@
                     FP,FPP,Mu = G2el.FPcalc(Orbs, keV)
                     FFtables[El][hfx+'FP'] = FP
-                    FFtables[El][hfx+'FPP'] = FPP                
+                    FFtables[El][hfx+'FPP'] = FPP
+                    
+def PrintFprime(FFtables,pfx,pFile):
+    print >>pFile,'\n Resonant form factors:'
+    Elstr = ' Element:'
+    FPstr = " f'     :"
+    FPPstr = ' f"     :'
+    for El in FFtables:
+        Elstr += ' %8s'%(El)
+        FPstr += ' %8.3f'%(FFtables[El][pfx+'FP'])
+        FPPstr += ' %8.3f'%(FFtables[El][pfx+'FPP'])
+    print >>pFile,Elstr
+    print >>pFile,FPstr
+    print >>pFile,FPPstr
             
 def GetPhaseNames(GPXfile):
@@ -2243 +2256 @@
     return hapVary,hapDict,controlDict
     
-def SetHistogramPhaseData(parmDict,sigDict,Phases,Histograms,Print=True,pFile=None):
+def SetHistogramPhaseData(parmDict,sigDict,Phases,Histograms,FFtables,Print=True,pFile=None):
     'needs a doc string'
     
@@ -2503 +2516 @@
                 Histogram['Residuals'][str(pId)+'::Name'] = phase
                 pfx = str(pId)+':'+str(hId)+':'
+                hfx = ':%s:'%(hId)
                 if 'PWDR' in histogram:
                     print >>pFile,' Final refinement RF, RF^2 = %.2f%%, %.2f%% on %d reflections'   \
@@ -2527 +2541 @@
                     
                 elif 'HKLF' in histogram:
+                    Inst = Histogram['Instrument Parameters'][0]
                     print >>pFile,' Final refinement RF, RF^2 = %.2f%%, %.2f%% on %d reflections (%d user rejected, %d sp.gp.extinct)'   \
                         %(Histogram['Residuals'][pfx+'Rf'],Histogram['Residuals'][pfx+'Rf^2'],Histogram['Residuals'][pfx+'Nref'],
                         Histogram['Residuals'][pfx+'Nrej'],Histogram['Residuals'][pfx+'Next'])
+                    if FFtables != None and 'T' not in Inst['Type'][0]:
+                        PrintFprime(FFtables,hfx,pFile)
                     print >>pFile,' HKLF histogram weight factor = ','%.3f'%(Histogram['wtFactor'])
                     if pfx+'Scale' in ScalExtSig:
@@ -2775 +2792 @@
     return histVary,histDict,controlDict
     
-def SetHistogramData(parmDict,sigDict,Histograms,Print=True,pFile=None):
+def SetHistogramData(parmDict,sigDict,Histograms,FFtables,Print=True,pFile=None):
     'needs a doc string'
     
@@ -2977 +2994 @@
             if Print:
                 print >>pFile,' Instrument type: ',Sample['Type']
+                if FFtables != None and 'T' not in Inst['Type'][0]:
+                    PrintFprime(FFtables,pfx,pFile)
                 PrintSampleParmsSig(Sample,sampSig)
                 PrintInstParmsSig(Inst,instSig)