Changeset 5116

Timestamp:

Dec 21, 2021 2:46:05 PM (2 years ago)

Author:

vondreele

Message:

fixes to EDX calcs for LeBail?; start on Pawley for EDX.

Location:

trunk

Files:

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

trunk/GSASIIlattice.py

@@ -1174 +1174 @@
         pos = Inst['difC'][1]*dsp+Inst['Zero'][1]+Inst['difA'][1]*dsp**2+Inst.get('difB',[0,0,False])[1]/dsp
     elif 'E' in Inst['Type'][0]:
-        return 12.398/(2.0*dsp*sind(Inst['2-theta'][1]/2.0)+Inst['ZE'][1]+Inst['YE'][1]*dsp+Inst['XE'][1]*dsp**2)
+        return 12.398/(2.0*dsp*sind(Inst['2-theta'][1]/2.0))+Inst['ZE'][1]+Inst['YE'][1]*dsp+Inst['XE'][1]*dsp**2
     else:   #'C' or 'B'
         wave = G2mth.getWave(Inst)

trunk/GSASIIphsGUI.py

@@ -12972 +12972 @@
         '''Set Pawley parameters and optionally recompute
         '''
-        #GSASIIpath.IPyBreak()
         
         def DisablePawleyOpts(*args):
@@ -13118 +13117 @@
         Inst = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,PatternId,'Instrument Parameters'))[0]
         Sample = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,PatternId,'Sample Parameters'))
-        wave = G2mth.getWave(Inst)
         const = 9.e-2/(np.pi*Sample['Gonio. radius'])                  #shifts in microns
         gconst = 2.35482 # sqrt(8 ln 2)
@@ -13127 +13125 @@
         try:
             for ref in Refs:
-                pos = 2.0*asind(wave/(2.0*ref[4+im]))
+                pos = G2lat.Dsp2pos(Inst,ref[4+im])
                 if 'Bragg' in Sample['Type']:
                     pos -= const*(4.*Sample['Shift'][0]*cosd(pos/2.0)+ \
                         Sample['Transparency'][0]*sind(pos)*100.0)            #trans(=1/mueff) in cm
-                else:               #Debye-Scherrer - simple but maybe not right - +Layer Disp from DData?
+                elif 'E' not in Inst['Type'][0]:               #Debye-Scherrer - simple but maybe not right - +Layer Disp from DData?
                     pos -= const*(Sample['DisplaceX'][0]*cosd(pos)+Sample['DisplaceY'][0]*sind(pos))
                 indx = np.searchsorted(xdata[0],pos)
@@ -13141 +13139 @@
                     # 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)
-                    Lorenz = 1./(2.*sind(xdata[0][indx]/2.)**2*cosd(xdata[0][indx]/2.))           #Lorentz correction
-                    pola = 1.0
-                    if 'X' in Inst['Type']:
-                        pola,dIdPola = G2pwd.Polarization(Inst['Polariz.'][1],xdata[0][indx],Inst['Azimuth'][1])
+                    if 'E' not in Inst['Type'][0]:
+                        Lorenz = 1./(2.*sind(xdata[0][indx]/2.)**2*cosd(xdata[0][indx]/2.))           #Lorentz correction
+                        pola = 1.0
+                        if 'X' in Inst['Type']:
+                            pola,dIdPola = G2pwd.Polarization(Inst['Polariz.'][1],xdata[0][indx],Inst['Azimuth'][1])
+                        else:
+                            pola = 1.0
+                    # Include histo scale and volume in calculation
+                        ref[6+im] /= (Sample['Scale'][0] * Vst * Lorenz * pola * ref[3+im])
                     else:
-                        pola = 1.0
-                    # Include histo scale and volume in calculation
-                    ref[6+im] /= (Sample['Scale'][0] * Vst * Lorenz * pola * ref[3+im])
+                        ref[6+im] /= (Sample['Scale'][0] * ref[3+im])
                 except IndexError:
                     pass

trunk/GSASIIstrMath.py

@@ -2895 +2895 @@
             pos -= const*(parmDict[hfx+'DisplaceX']*cosd(pos)+(parmDict[hfx+'DisplaceY']+parmDict[phfx+'LayerDisp'])*sind(pos))
     elif 'E' in calcControls[hfx+'histType']:
-        pos = G2mth.wavekE(2.0*d*sind(parmDict[hfx+'2-theta']/2.0))+parmDict[hfx+'ZE']+parmDict[hfx+'YE']*d+parmDict[hfx+'XE']*d**2
+        pos = 12.397639/(2.0*d*sind(parmDict[hfx+'2-theta']/2.0))+parmDict[hfx+'ZE']+parmDict[hfx+'YE']*d+parmDict[hfx+'XE']*d**2
     elif 'T' in calcControls[hfx+'histType']:
         pos = parmDict[hfx+'difC']*d+parmDict[hfx+'difA']*d**2+parmDict[hfx+'difB']/d+parmDict[hfx+'Zero']
@@ -2938 +2938 @@
         dpdXE = dsp**2
         dpdA = np.array([h**2,k**2,l**2,h*k,h*l,k*l])*refl[5+im]*dsp**2/2.
-        dpdTTh = -12.397639/(2.*tand(tth)*dsp*sind(tth))
+        dpdTTh = -12.397639*cosd(tth)/(dsp*sind(tth)**2)
         return dpdA,dpdTTh,dpdXE,dpdYE,dpdZE
     elif 'T' in calcControls[hfx+'histType']:
@@ -2981 +2981 @@
         return -180.*Dij*refl[4+im]**2*tand(refl[5+im]/2.0)/np.pi
     elif 'E' in calcControls[hfx+'histType']:
-        return Dij*(12.397639/(2.*dsp*sind(tth)))
+        return Dij*refl[5+im]/refl[4+im]**2
     else:
         return -Dij*parmDict[hfx+'difC']*0.5*refl[4+im]**2
@@ -3017 +3017 @@
     elif 'E' in calcControls[hfx+'histType']:
         for item in dDijDict:
-            dDijDict[item] *= refl[5+im]*refl[4+im]**2/2.
+            dDijDict[item] *= refl[5+im]/refl[4+im]**2
     else:
         for item in dDijDict:
@@ -3800 +3800 @@
             elif 'E' in calcControls[hfx+'histType']:
                 dpdA,dpdTTh,dpdXE,dpdYE,dpdZE = GetReflPosDerv(refl,im,0.0,A,pfx,hfx,phfx,calcControls,parmDict)
-                names = {hfx+'Scale':[dIdsh,'int'],
+                names = {hfx+'Scale':[dIdsh,'int'],hfx+'2-theta':[dpdTTh,'pos'],
                     hfx+'A':[refl[5+im]**2,'sig'],hfx+'B':[refl[5+im],'sig'],hfx+'C':[1.0,'sig'],
                     hfx+'XE':[dpdXE,'pos'],hfx+'YE':[dpdYE,'pos'],hfx+'ZE':[dpdZE,'pos']   }