Changeset 2499

Timestamp:

Oct 20, 2016 11:27:37 AM (7 years ago)

Author:

vondreele

Message:

move setting of G2frame.HKL from MakeReflectionTable? to ShowReflTable?; makes reflection tic mark tool tip match selected reflection list
work on Mag moment derivs.

Location:

trunk

Files:

• GSASIIplot.py (modified) (1 diff)
• GSASIIpwdGUI.py (modified) (2 diffs)
• GSASIIstrMath.py (modified) (3 diffs)

trunk/GSASIIplot.py

@@ -1210 +1210 @@
        G2frame.PatternId (contains the tree item for the current histogram)
        G2frame.PickId (contains the actual selected tree item (can be child of histogram)
-       G2frame.HKL (contains a reflection list -- when used unclear)
+       G2frame.HKL (used for tool tip display of hkl for selected phase reflection list)
     '''
     global exclLines

trunk/GSASIIpwdGUI.py

@@ -3426 +3426 @@
             elif 'T' in Inst['Type'][0]:
                 refs = np.vstack((refList.T[:18+Super],I100)).T
-            G2frame.HKL = np.vstack((refList.T[:6+Super])).T    #build for plots
         rowLabels = [str(i) for i in range(len(refs))]
         Types = (4+Super)*[wg.GRID_VALUE_LONG,]+4*[wg.GRID_VALUE_FLOAT+':10,4',]+ \
@@ -3499 +3498 @@
             G2frame.refTable[phaseName].AutoSizeColumns(False)
             setBackgroundColors(im,itof)
+#        GSASIIpath.IPyBreak()
+        refList = np.array([refl[:6+im] for refl in data[phaseName]['RefList']])
+        G2frame.HKL = np.vstack((refList.T)).T    #build for plots
         # raise the tab (needed for 1st use and from OnSelectPhase)
         for PageNum in range(G2frame.dataDisplay.GetPageCount()):

trunk/GSASIIstrMath.py

@@ -1285 +1285 @@
         eDotK = np.sum(HM[:,:,nxs,nxs]*Gdata[:,nxs,:,:],axis=0)
         Q = HM[:,:,nxs,nxs]*eDotK[nxs,:,:,:]-Gdata[:,nxs,:,:] #Mxyz,Nref,Nop,Natm = BPM in magstrfc.for OK
-        dqdm = (HM*HM-1)[:,:,nxs,nxs]/Mag[nxs,nxs,:,:]
+        dqdm = np.array([np.outer(hm,hm)-np.eye(3) for hm in HM.T]).T   #Mxyz,Mxyz,Nref
         fam = Q*TMcorr[nxs,:,nxs,:]*cosm[nxs,:,:,:]*Mag[nxs,nxs,:,:]    #ditto
         fbm = Q*TMcorr[nxs,:,nxs,:]*sinm[nxs,:,:,:]*Mag[nxs,nxs,:,:]    #ditto
@@ -1295 +1295 @@
         dfadfr = np.sum(fam/occ,axis=2)        #array(Mxyz,refBlk,nAtom) Fdata != 0 avoids /0. problem 
         dfadx = np.sum(twopi*Uniq[nxs,:,:,nxs,:]*famx[:,:,:,:,nxs],axis=2)
-        dfadmx = np.sum(TMcorr[nxs,:,nxs,:]*cosm[nxs,:,:,:]*(Mag[nxs,nxs,:,:]*dqdm+Q),axis=2)
-        dfadmx = np.reshape(dfadmx,(iFin-iBeg,-1,3))
+        dfadmx = np.sum(TMcorr[nxs,nxs,:,nxs,:]*cosm[nxs,nxs,:,:,:]*(dqdm[:,:,:,nxs,nxs]+Q[nxs,:,:,:,:]),axis=-2)
+        dfadmx = np.reshape(dfadmx,(3,iFin-iBeg,-1,3))
         dfadui = np.sum(-SQfactor[:,nxs,nxs]*fam,axis=2) #array(Ops,refBlk,nAtoms)
         dfadua = np.sum(-Hij[nxs,:,:,nxs,:]*fam[:,:,:,:,nxs],axis=2)
@@ -1302 +1302 @@
         dfbdfr = np.sum(fbm/occ,axis=2)        #array(mxyz,refBlk,nAtom) Fdata != 0 avoids /0. problem 
         dfbdx = np.sum(twopi*Uniq[nxs,:,:,nxs,:]*fbmx[:,:,:,:,nxs],axis=2)
-        dfbdmx = np.sum(TMcorr[nxs,:,nxs,:]*sinm[nxs,:,:,:]*(Mag[nxs,nxs,:,:]*dqdm+Q),axis=2)
-        dfbdmx = np.reshape(dfbdmx,(iFin-iBeg,-1,3))
+        dfbdmx = np.sum(TMcorr[nxs,nxs,:,nxs,:]*sinm[nxs,nxs,:,:,:]*(dqdm[:,:,:,nxs,nxs]+Q[nxs,:,:,:,:]),axis=-2)
+        dfbdmx = np.reshape(dfbdmx,(3,iFin-iBeg,-1,3))
         dfbdui = np.sum(-SQfactor[:,nxs,nxs]*fbm,axis=2) #array(Ops,refBlk,nAtoms)
         dfbdua = np.sum(-Hij[nxs,:,:,nxs,:]*fbm[:,:,:,:,nxs],axis=2)
         dFdfr[iBeg:iFin] = np.sum(2.*(fams[:,:,nxs]*dfadfr+fbms[:,:,nxs]*dfbdfr)*Mdata/(2*Nops*Ncen),axis=0)
         dFdx[iBeg:iFin] = np.sum(2.*(fams[:,:,nxs,nxs]*dfadx+fbms[:,:,nxs,nxs]*dfbdx),axis=0)
-        dFdMx[iBeg:iFin] = 2.*(fams.T[:,nxs,:]*dfadmx+fbms.T[:,nxs,:]*dfbdmx)
+#        GSASIIpath.IPyBreak()
+        dFdMx[iBeg:iFin] = np.sum(2.*(fams[:,:,nxs,nxs]*dfadmx+fbms[:,:,nxs,nxs]*dfbdmx),axis=0)
         dFdui[iBeg:iFin] = 2.*np.sum(fams[:,:,nxs]*dfadui+fbms[:,:,nxs]*dfbdui,axis=0)
         dFdua[iBeg:iFin] = 2.*np.sum(fams[:,:,nxs,nxs]*dfadua+fbms[:,:,nxs,nxs]*dfbdua,axis=0)
         iBeg += blkSize
-#        GSASIIpath.IPyBreak()
     print ' %d derivative time %.4f\r'%(nRef,time.time()-time0)
         #loop over atoms - each dict entry is list of derivatives for all the reflections