Changeset 2752

Timestamp:

Mar 9, 2017 8:54:25 AM (6 years ago)

Author:

vondreele

Message:

fix (again) a LeBail? bug on loading a new phase

Location:

trunk

Files:

• GSASIIddataGUI.py (modified) (1 diff)
• GSASIIstrIO.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (3 diffs)

trunk/GSASIIddataGUI.py

@@ -862 +862 @@
             UseList[G2frame.hist]['LeBail'] = False
         if 'newLeBail' not in UseList[G2frame.hist]:
-            UseList[G2frame.hist]['newLeBail'] = False
+            UseList[G2frame.hist]['newLeBail'] = True
         if 'Babinet' not in UseList[G2frame.hist]:
             UseList[G2frame.hist]['Babinet'] = {'BabA':[0.0,False],'BabU':[0.0,False]}

trunk/GSASIIstrIO.py

@@ -2336 +2336 @@
                             PrintBabinet(hapData['Babinet'])                        
                 if resetRefList and hapDict[pfx+'newLeBail']:
-                    if hapData.get('LeBail',False):         #stop regeneating reflections for LeBail
+                    if hapData.get('LeBail',True):         #stop regeneating reflections for LeBail
                         hapData['newLeBail'] = False
                     refList = []

trunk/GSASIIstrMath.py

@@ -849 +849 @@
     if not SGData['SGInv'] and 'S' in calcControls[hfx+'histType'] and phfx+'Flack' in parmDict:
         Flack = 1.-2.*parmDict[phfx+'Flack']
-    time0 = time.time()
+#    time0 = time.time()
 #reflection processing begins here - big arrays!
     iBeg = 0
@@ -941 +941 @@
 #        GSASIIpath.IPyBreak()
         iBeg += blkSize
-    print ' %d derivative time %.4f\r'%(nRef,time.time()-time0)
+#    print ' %d derivative time %.4f\r'%(nRef,time.time()-time0)
         #loop over atoms - each dict entry is list of derivatives for all the reflections
     for i in range(len(Mdata)):
@@ -1078 +1078 @@
         #accumulate derivatives    
         dFdfr[iBeg:iFin] = 2.*np.sum((fams[:,:,nxs]*dfadfr+fbms[:,:,nxs]*dfbdfr)*Mdata/Nops,axis=0) #ok
-        dFdx[iBeg:iFin] =  2.*np.sum(fams[:,:,nxs,nxs]*dfadx+fbms[:,:,nxs,nxs]*dfbdx,axis=0)        #ok
+        dFdx[iBeg:iFin] = 2.*np.sum(fams[:,:,nxs,nxs]*dfadx+fbms[:,:,nxs,nxs]*dfbdx,axis=0)         #ok
         dFdMx[:,iBeg:iFin,:] = 2.*(fams[:,:,nxs]*dfadmx+fbms[:,:,nxs]*dfbdmx)                       #problems
         dFdui[iBeg:iFin] = 2.*np.sum(fams[:,:,nxs]*dfadui+fbms[:,:,nxs]*dfbdui,axis=0)              #ok