Changeset 1466

Timestamp:

Aug 18, 2014 2:53:26 PM (8 years ago)

Author:

vondreele

Message:

make extinction math use FcTsq? not Fcsq
fix 3D HKL point lighting
fix reflection listing for CW data

Location:

trunk

Files:

• GSASII.py (modified) (2 diffs)
• GSASIIplot.py (modified) (3 diffs)
• GSASIIpwdGUI.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (7 diffs)

trunk/GSASII.py

@@ -655 +655 @@
                         ref[4] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
                         iabsnt,ref[3],Uniq,phi = G2spc.GenHKLf(H,SGData)
-                    UseList[histoName] = SetDefaultDData(refDict['Type'],histoName)
+                    UseList[histoName] = SetDefaultDData(reflData['Type'],histoName)
                 elif histoName in PWDRlist:
                     Id = G2gd.GetPatternTreeItemId(self,self.root,histoName)
@@ -782 +782 @@
                 Id = G2gd.GetPatternTreeItemId(self,self.root,histoName)
                 refDict,reflData = self.PatternTree.GetItemPyData(Id)
-                UseList[histoName] = SetDefaultDData(refDict['Type'],histoName)
+                UseList[histoName] = SetDefaultDData(reflData['Type'],histoName)
                 G,g = G2lat.cell2Gmat(generalData['Cell'][1:7])
                 for iref,ref in enumerate(reflData['RefList']):

trunk/GSASIIplot.py

@@ -512 +512 @@
             Data['Iscale'] = not Data['Iscale']
         elif key in Choice:
-            Data['Type'] = Choice[key]            
+            Data['Type'] = Choice[key]
         Draw('key')
             
@@ -723 +723 @@
             x,y,z = xyz
             r,c = rc
-            glColor3ubv(c)
+            glMaterialfv(GL_FRONT_AND_BACK,GL_EMISSION,c)
             glPointSize(r*50)
             glBegin(GL_POINTS)
@@ -775 +775 @@
         RenderDots(HKL,RC)
         time0 = time.time()
-#        glEnable(GL_BLEND)
-#        glBlendFunc(GL_SRC_ALPHA,GL_ONE_MINUS_SRC_ALPHA)
-#        glDisable(GL_BLEND)
         if Page.context: Page.canvas.SetCurrent(Page.context)    # wx 2.9 fix
         Page.canvas.SwapBuffers()

trunk/GSASIIpwdGUI.py

@@ -2552 +2552 @@
     if HKLF:
         colLabels = ['H','K','L','mul','d','Fosq','sig','Fcsq','FoTsq','FcTsq','phase','ExtC',]
+        if 'T' in Inst['Type'][0]:
+            colLabels = ['H','K','L','mul','d','Fosq','sig','Fcsq','FoTsq','FcTsq','phase','ExtC','wave','tbar']
+            Types += 2*[wg.GRID_VALUE_FLOAT+':10,3',]            
     else:
         if 'C' in Inst['Type'][0]:

trunk/GSASIIstrMath.py

@@ -822 +822 @@
             AV = 1.e7/parmDict[pfx+'Vol']**2
             PL = np.sqrt(1.0-cos2T**2)/parmDict[hfx+'Lam']
-            PLZ = AV*ref[7]*parmDict[hfx+'Lam']**2
+            PLZ = AV*ref[9]*parmDict[hfx+'Lam']**2      #Fcsq as per GSAS, why not FcTsq (ref[9])?
             
         if 'Primary' in calcControls[phfx+'EType']:
@@ -830 +830 @@
                 PLZ *= calcControls[phfx+'Tbar']
             else: #'T'
-                PLZ *= ref[13]
+                PLZ *= ref[13]      #t-bar
         if 'Primary' in calcControls[phfx+'EType']:
             PLZ *= 1.5
@@ -1127 +1127 @@
     return Icorr,POcorr,AbsCorr,ExtCorr
     
-def GetIntensityDerv(refl,uniq,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict):
+def GetIntensityDerv(refl,wave,uniq,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict):
     'Needs a doc string'    #need powder extinction derivs!
     dIdsh = 1./parmDict[hfx+'Scale']
@@ -1149 +1149 @@
         for iPO in dIdPO:
             dIdPO[iPO] /= POcorr
-    dFdAb = GetAbsorbDerv(refl,hfx,calcControls,parmDict)*refl[14]/refl[16] #wave/abs corr
-    dFdEx = GetPwdrExtDerv(refl,pfx,phfx,hfx,calcControls,parmDict)/refl[17]    #/ext corr
+    if 'T' in parmDict[hfx+'Type']:
+        dFdAb = GetAbsorbDerv(refl,hfx,calcControls,parmDict)*wave/refl[16] #wave/abs corr
+        dFdEx = GetPwdrExtDerv(refl,pfx,phfx,hfx,calcControls,parmDict)/refl[17]    #/ext corr
+    else:
+        dFdAb = GetAbsorbDerv(refl,hfx,calcControls,parmDict)*wave/refl[13] #wave/abs corr
+        dFdEx = GetPwdrExtDerv(refl,pfx,phfx,hfx,calcControls,parmDict)/refl[14]    #/ext corr        
     return dIdsh,dIdsp,dIdPola,dIdPO,dFdODF,dFdSA,dFdAb,dFdEx
         
@@ -1777 +1781 @@
             h,k,l = refl[:3]
             Uniq = np.inner(refl[:3],SGMT)
-            dIdsh,dIdsp,dIdpola,dIdPO,dFdODF,dFdSA,dFdAb,dFdEx = GetIntensityDerv(refl,Uniq,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict)
+            dIdsh,dIdsp,dIdpola,dIdPO,dFdODF,dFdSA,dFdAb,dFdEx = GetIntensityDerv(refl,wave,Uniq,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict)
             if 'C' in calcControls[hfx+'histType']:        #CW powder
                 Wd,fmin,fmax = G2pwd.getWidthsCW(refl[5],refl[6],refl[7],shl)
@@ -2000 +2004 @@
                     for j,var in enumerate(varylist):
                         if var in dFdvDict:
-                            dMdvh[j][iref] = w*dFdvDict[var][iref]*parmDict[phfx+'Scale']*dervCor*ref[11]
+                            dMdvh[j][iref] = w*dFdvDict[var][iref]*parmDict[phfx+'Scale']*ref[11]   #*dervCor
                     for var in dependentVars:
                         if var in dFdvDict:
-                            depDerivDict[var][iref] = w*dFdvDict[var][iref]*parmDict[phfx+'Scale']*dervCor*ref[11]
+                            depDerivDict[var][iref] = w*dFdvDict[var][iref]*parmDict[phfx+'Scale']*ref[11]  #*dervCor
                     if phfx+'Scale' in varylist:
                         dMdvh[varylist.index(phfx+'Scale')][iref] = w*ref[9]*dervCor
@@ -2039 +2043 @@
                     for item in ['Ep','Es','Eg']:
                         if phfx+item in varylist and dervDict:
-                            dMdvh[varylist.index(phfx+item)][iref] = w*dervDict[phfx+item]/dervCor  #correct
+                            dMdvh[varylist.index(phfx+item)][iref] = w*dervDict[phfx+item]/ref[11]  #correct
                         elif phfx+item in dependentVars and dervDict:
-                            depDerivDict[phfx+item][iref] = w*dervDict[phfx+item]/dervCor
+                            depDerivDict[phfx+item][iref] = w*dervDict[phfx+item]/ref[11]
                     for item in ['BabA','BabU']:
                         if phfx+item in varylist: