Changeset 2122


Ignore:
Timestamp:
Jan 12, 2016 12:31:15 PM (6 years ago)
Author:
vondreele
Message:

minor fixes in Twin structure factor calcs

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIstrMath.py

    r2121 r2122  
    759759            if len(TwinLaw) > 1:
    760760                refl.T[9] = np.sum(fas[:,:,0],axis=0)**2+np.sum(fbs[:,:,0],axis=0)**2   #FcT from primary twin element
    761                 refl.T[7] = np.sum(TwinFr*np.sum(TwMask[nxs,:,:]*fas,axis=0)**2,axis=-1)+   \
    762                     np.sum(TwinFr*np.sum(TwMask[nxs,:,:]*fbs,axis=0)**2,axis=-1)                        #Fc sum over twins
    763                 refl.T[10] = atan2d(fbs[0].T[0],fas[0].T[0])  #ignore f' & f"
    764 #                GSASIIpath.IPyBreak()
     761                refl.T[7] = np.sum(TwinFr*TwMask*np.sum(fas,axis=0)**2,axis=-1)+   \
     762                    np.sum(TwinFr*TwMask*np.sum(fbs,axis=0)**2,axis=-1)                        #Fc sum over twins
     763                refl.T[10] = atan2d(fbs[0].T[0],fas[0].T[0])  #ignore f' & f" & use primary twin
    765764            else:   # checked correct!!
    766765                refl.T[9] = np.sum(fas,axis=0)**2+np.sum(fbs,axis=0)**2
    767766                refl.T[7] = np.copy(refl.T[9])               
    768767                refl.T[10] = atan2d(fbs[0],fas[0])  #ignore f' & f"
     768#        GSASIIpath.IPyBreak()
    769769#                refl.T[10] = atan2d(np.sum(fbs,axis=0),np.sum(fas,axis=0)) #include f' & f"
    770770        iBeg += blkSize
  • trunk/imports/G2sfact.py

    r2079 r2122  
    287287
    288288    def ContentsValidator(self, filepointer):
    289         '''Discover how many columns before F^2 are in the SHELX HKL5 file
     289        '''Discover how many columns before F^2 are in the SHELX HKL6 file
    290290        - could be 3-6 depending on satellites'''
    291291        numCols = 0
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