Changeset 1070 for trunk/GSASIImath.py

Timestamp:

Sep 30, 2013 3:24:29 PM (9 years ago)

Author:

vondreele

Message:

fix MC/SA solution grid behavior

File:

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

trunk/GSASIImath.py

@@ -2656 +2656 @@
         t0 = time.time()
         parmDict.update(dict(zip(varyList,values)))             #update parameter tables
-        Xdata = GetAtomX(RBdata,parmDict)                   #get new atom coords from RB
+        Xdata = GetAtomX(RBdata,parmDict)                       #get new atom coords from RB
         allX = getAllX(Xdata,SGM,SGT)                           #fill unit cell - dups. OK
         MDval = parmDict['0:MDval']                             #get March-Dollase coeff
@@ -2668 +2668 @@
             Bterm = refList[3]*np.sum(allFF*np.sin(HX2pi),axis=0)**2    #imaginary part for all H
             refList[5] = Aterm+Bterm
+        #apply MD correction here
         sumFcsq = np.sum(refList[5])
         scale = parmDict['sumFosq']/sumFcsq