Changeset 5117

Timestamp:

Dec 23, 2021 9:01:03 AM (21 months ago)

Author:

vondreele

Message:

complete implementation of EDX data in GSAS-II; will do LeBail? or Pawley refinement
Will not do sample broadening (not even shown at present)
Add column selection for Pawley refinement flag (like similar in Peak List refinement)

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (5 diffs)
• GSASIIstrMain.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (4 diffs)

trunk/GSASIIphsGUI.py

@@ -12912 +12912 @@
 ##### Pawley routines ################################################################################
     def FillPawleyReflectionsGrid():
+        
+        def onRefineDClick(event):
+            '''Called after a double-click on a cell label'''
+            c =  event.GetCol()
+            if c == 5:     #refine column label: just select it (& redisplay)
+                G2frame.PawleyRefl.ClearSelection()
+                G2frame.PawleyRefl.SelectCol(c,True)
+                choice = ['Y - vary all','N - vary none',]
+                dlg = wx.SingleChoiceDialog(G2frame,'Select refinement option',
+                    'Refinement controls',choice)
+                dlg.CenterOnParent()
+                if dlg.ShowModal() == wx.ID_OK:
+                    sel = dlg.GetSelection()
+                    if sel == 0:
+                        for row in range(G2frame.PawleyRefl.GetNumberRows()): PawleyPeaks[row][c]=True
+                    else:
+                        for row in range(G2frame.PawleyRefl.GetNumberRows()): PawleyPeaks[row][c]=False
+                FillPawleyReflectionsGrid()
+                
         def KeyEditPawleyGrid(event):
             colList = G2frame.PawleyRefl.GetSelectedCols()
@@ -12959 +12978 @@
             G2frame.PawleyRefl.SetTable(PawleyTable, True)
             G2frame.PawleyRefl.Bind(wx.EVT_KEY_DOWN, KeyEditPawleyGrid)                 
+            G2frame.PawleyRefl.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, onRefineDClick)
             for r in range(G2frame.PawleyRefl.GetNumberRows()):
                 for c in range(G2frame.PawleyRefl.GetNumberCols()):
@@ -13120 +13140 @@
         gconst = 2.35482 # sqrt(8 ln 2)
         dx = (xdata[0][1]-xdata[0][0])*20.              #this ian approximation - not correct, but CW seems to be needed
+        cw = np.diff(xdata[0])
+        cw = np.append(cw,cw[-1])
         gconst *= dx
         
@@ -13138 +13160 @@
                     # we multiply the observed peak height by sqrt(8 ln 2)/(FWHM*sqrt(pi)) to determine the value of Icorr*F^2 
                     # then divide by Icorr to get F^2.
-                    ref[6+im] = (xdata[1][indx]-xdata[4][indx])*gconst/(FWHM*np.sqrt(np.pi))  #Area of Gaussian is height * FWHM * sqrt(pi)
+                    ref[6+im] = (xdata[1][indx]-xdata[4][indx])*FWHM*np.sqrt(np.pi)  #Area of Gaussian is height * FWHM * sqrt(pi)
                     if 'E' not in Inst['Type'][0]:
-                        Lorenz = 1./(2.*sind(xdata[0][indx]/2.)**2*cosd(xdata[0][indx]/2.))           #Lorentz correction
+                        if 'C' in Inst['Type'][0]:
+                            Lorenz = 1./(2.*sind(xdata[0][indx]/2.)**2*cosd(xdata[0][indx]/2.))           #Lorentz correction
+                        else:
+                            Lorenz = ref[4+im]**4
                         pola = 1.0
                         if 'X' in Inst['Type']:
@@ -13149 +13174 @@
                         ref[6+im] /= (Sample['Scale'][0] * Vst * Lorenz * pola * ref[3+im])
                     else:
-                        ref[6+im] /= (Sample['Scale'][0] * ref[3+im])
+                        ref[6+im] /= (0.02*Sample['Scale'][0] * ref[3+im]*cw[indx])     #why 0.02*cw?
                 except IndexError:
                     pass

trunk/GSASIIstrMain.py

@@ -298 +298 @@
         if CheckLeBail(Phases):   # only needed for LeBail extraction
             G2stMth.errRefine([],[Histograms,Phases,restraintDict,rigidbodyDict],
-                                parmDict,[],calcControls,pawleyLookup,dlg)
+                parmDict,[],calcControls,pawleyLookup,dlg)
         G2stMth.GetFobsSq(Histograms,Phases,parmDict,calcControls)
     if chisq0 is not None:

trunk/GSASIIstrMath.py

@@ -3458 +3458 @@
                         refl[9+im] = parmDict[pInd]
                     except KeyError:
-#                        print ' ***Error %d,%d,%d missing from Pawley reflection list ***'%(h,k,l)
                         continue
                 Wd,fmin,fmax = G2pwd.getWidthsTOF(refl[5+im],refl[12+im],refl[13+im],refl[6+im]/1.e4,refl[7+im]/100.)
@@ -3501 +3500 @@
                         refl[9+im] = parmDict[pInd]
                     except KeyError:
-#                        print ' ***Error %d,%d,%d missing from Pawley reflection list ***'%(h,k,l)
                         continue
                 Wd,fmin,fmax = G2pwd.getWidthsTOF(refl[5+im],refl[12+im],refl[13+im],refl[6+im],refl[7+im])
@@ -3697 +3695 @@
                 Wd,fmin,fmax = G2pwd.getWidthsTOF(refl[5+im],refl[12+im],refl[13+im],refl[6+im]/1.e4,refl[7+im]/100.)
             elif 'E' in calcControls[hfx+'histType']:
-                Wd,fmin,fmax = G2pwd.getWidthsED(refl[5+im],refl[6+im]*1.e4)
+                Wd,fmin,fmax = G2pwd.getWidthsED(refl[5+im],refl[6+im])
             iBeg = np.searchsorted(x,refl[5+im]-fmin)
             iFin = np.searchsorted(x,refl[5+im]+fmax)
@@ -3873 +3871 @@
             if 'C' in calcControls[hfx+'histType'] or 'B' in calcControls[hfx+'histType']:
                 sigDict,gamDict = GetSampleSigGamDerv(refl,im,wave,G,GB,SGData,hfx,phfx,calcControls,parmDict)
-            else:   #'T'OF
+            elif 'T' in calcControls[hfx+'histType']:   #'T'OF
                 sigDict,gamDict = GetSampleSigGamDerv(refl,im,0.0,G,GB,SGData,hfx,phfx,calcControls,parmDict)
+            else: #'E'
+                sigDict = {}
+                gamDict = {}
             for name in gamDict:
                 if name in varylist: