Changeset 2752


Ignore:
Timestamp:
Mar 9, 2017 8:54:25 AM (5 years ago)
Author:
vondreele
Message:

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

Location:
trunk
Files:
3 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIddataGUI.py

    r2746 r2752  
    862862            UseList[G2frame.hist]['LeBail'] = False
    863863        if 'newLeBail' not in UseList[G2frame.hist]:
    864             UseList[G2frame.hist]['newLeBail'] = False
     864            UseList[G2frame.hist]['newLeBail'] = True
    865865        if 'Babinet' not in UseList[G2frame.hist]:
    866866            UseList[G2frame.hist]['Babinet'] = {'BabA':[0.0,False],'BabU':[0.0,False]}
  • trunk/GSASIIstrIO.py

    r2750 r2752  
    23362336                            PrintBabinet(hapData['Babinet'])                       
    23372337                if resetRefList and hapDict[pfx+'newLeBail']:
    2338                     if hapData.get('LeBail',False):         #stop regeneating reflections for LeBail
     2338                    if hapData.get('LeBail',True):         #stop regeneating reflections for LeBail
    23392339                        hapData['newLeBail'] = False
    23402340                    refList = []
  • trunk/GSASIIstrMath.py

    r2750 r2752  
    849849    if not SGData['SGInv'] and 'S' in calcControls[hfx+'histType'] and phfx+'Flack' in parmDict:
    850850        Flack = 1.-2.*parmDict[phfx+'Flack']
    851     time0 = time.time()
     851#    time0 = time.time()
    852852#reflection processing begins here - big arrays!
    853853    iBeg = 0
     
    941941#        GSASIIpath.IPyBreak()
    942942        iBeg += blkSize
    943     print ' %d derivative time %.4f\r'%(nRef,time.time()-time0)
     943#    print ' %d derivative time %.4f\r'%(nRef,time.time()-time0)
    944944        #loop over atoms - each dict entry is list of derivatives for all the reflections
    945945    for i in range(len(Mdata)):
     
    10781078        #accumulate derivatives   
    10791079        dFdfr[iBeg:iFin] = 2.*np.sum((fams[:,:,nxs]*dfadfr+fbms[:,:,nxs]*dfbdfr)*Mdata/Nops,axis=0) #ok
    1080         dFdx[iBeg:iFin] =  2.*np.sum(fams[:,:,nxs,nxs]*dfadx+fbms[:,:,nxs,nxs]*dfbdx,axis=0)        #ok
     1080        dFdx[iBeg:iFin] = 2.*np.sum(fams[:,:,nxs,nxs]*dfadx+fbms[:,:,nxs,nxs]*dfbdx,axis=0)         #ok
    10811081        dFdMx[:,iBeg:iFin,:] = 2.*(fams[:,:,nxs]*dfadmx+fbms[:,:,nxs]*dfbdmx)                       #problems
    10821082        dFdui[iBeg:iFin] = 2.*np.sum(fams[:,:,nxs]*dfadui+fbms[:,:,nxs]*dfbdui,axis=0)              #ok
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