Changeset 1308 for trunk/GSASIIstrMath.py

Timestamp:

Apr 30, 2014 11:01:48 AM (9 years ago)

Author:

vondreele

Message:

fix problem when atom site fraction exactly zero

File:

• trunk/GSASIIstrMath.py (modified) (3 diffs)

trunk/GSASIIstrMath.py

@@ -527 +527 @@
             if parm in parmDict:
                 keys[key][iatm] = parmDict[parm]
+    Fdata = np.where(Fdata,Fdata,1.e-8)         #avoid divide by zero in derivative calc.?
     return Tdata,Mdata,Fdata,Xdata,dXdata,IAdata,Uisodata,Uijdata
     
@@ -747 +748 @@
         fbx = np.array([fot[:,np.newaxis]*cosp,-fot[:,np.newaxis]*cosp])
         #sum below is over Uniq
-        dfadfr = np.sum(fa/occ[:,np.newaxis],axis=2)
+        dfadfr = np.sum(fa/occ[:,np.newaxis],axis=2)        #Fdata != 0 ever avoids /0. problem
         dfadx = np.sum(twopi*Uniq*fax[:,:,:,np.newaxis],axis=2)
         dfadui = np.sum(-SQfactor*fa,axis=2)
@@ -759 +760 @@
         dFdbab[iref] = 2.*fas[0]*np.array([np.sum(dfadba*dBabdA),np.sum(-dfadba*parmDict[phfx+'BabA']*SQfactor*dBabdA)]).T
         if not SGData['SGInv']:
-            dfbdfr = np.sum(fb/occ[:,np.newaxis],axis=2)        #problem here if occ=0 for some atom
-            dfbdx = np.sum(twopi*Uniq*fbx[:,:,:,np.newaxis],axis=2)          
+            dfbdfr = np.sum(fb/occ[:,np.newaxis],axis=2)        #Fdata != 0 ever avoids /0. problem
+            dfbdx = np.sum(twopi*Uniq*fbx[:,:,:,np.newaxis],axis=2)           
             dfbdui = np.sum(-SQfactor*fb,axis=2)
             dfbdua = np.sum(-Hij*fb[:,:,:,np.newaxis],axis=2)