Changeset 5016 for trunk/GSASIIstrMath.py

Timestamp:

Aug 25, 2021 2:37:53 PM (2 years ago)

Author:

vondreele

Message:

Add missing Gonio. Radius to pink beam Sample parms.
Minor fixes to get new data type 'PNB' to work for CW binned POWGEN data.
Fix missing parms for pink beams (DisplX & DisplY)
Get wave in as argument to GetReflPosDerv? for pink beams; now can refine lattice parameters.

File:

• trunk/GSASIIstrMath.py (modified) (7 diffs)

trunk/GSASIIstrMath.py

@@ -2611 +2611 @@
     parmDict[hfx+'Scale'] = max(1.e-12,parmDict[hfx+'Scale'])                        #put floor on histogram scale
     Icorr = parmDict[phfx+'Scale']*parmDict[hfx+'Scale']*refl[3+im]               #scale*multiplicity
-    if 'X' in parmDict[hfx+'Type']:
+    if 'XC' in parmDict[hfx+'Type']:
         Icorr *= G2pwd.Polarization(parmDict[hfx+'Polariz.'],refl[5+im],parmDict[hfx+'Azimuth'])[0]
     POcorr = 1.0
@@ -2632 +2632 @@
     dIdsh = 1./parmDict[hfx+'Scale']
     dIdsp = 1./parmDict[phfx+'Scale']
-    if 'X' in parmDict[hfx+'Type']:
+    if 'XC' in parmDict[hfx+'Type']:
         pola,dIdPola = G2pwd.Polarization(parmDict[hfx+'Polariz.'],refl[5+im],parmDict[hfx+'Azimuth'])
         dIdPola /= pola
@@ -3217 +3217 @@
     yb,Histogram['sumBk'] = G2pwd.getBackground(hfx,parmDict,bakType,calcControls[hfx+'histType'],x,fixback)
     yc = np.zeros_like(yb)
-    # cw = np.diff(ma.getdata(x))
-    # cw = np.append(cw,cw[-1])
+    cw = np.diff(ma.getdata(x))
+    cw = np.append(cw,cw[-1])
         
     if 'C' in calcControls[hfx+'histType']:    
@@ -3251 +3251 @@
             SSGData = Phase['General']['SSGData']
             im = 1  #offset in SS reflection list
-            #??
         Dij = GetDij(phfx,SGData,parmDict)
         A = [parmDict[pfx+'A%d'%(i)]+Dij[i] for i in range(6)]  #TODO: need to do something if Dij << 0. 
@@ -3378 +3377 @@
                 else:
                     fp = G2pwd.getEpsVoigt(refl[5+im],refl[12+im],refl[13+im],refl[6+im]/1.e4,refl[7+im]/100.,ma.getdata(x[iBeg:iFin]))[0]
-                    yc[iBeg:iFin] += refl[11+im]*refl[9+im]*fp          #*cw[iBeg:iFin]
+                    # if 'NB' in calcControls[hfx+'histType']:
+                    #     yc[iBeg:iFin] += refl[11+im]*refl[9+im]*fp*.001/cw[iBeg:iFin]
+                    # else:
+                    #     yc[iBeg:iFin] += refl[11+im]*refl[9+im]*fp
+                    yc[iBeg:iFin] += refl[11+im]*refl[9+im]*fp
         elif 'T' in calcControls[hfx+'histType']:
             for iref,refl in enumerate(refDict['RefList']):
@@ -3504 +3507 @@
     if hfx+'BF mult' in varylist:
         dMdv[varylist.index(hfx+'BF mult')] += dMdfb
-    # cw = np.diff(ma.getdata(x))
-    # cw = np.append(cw,cw[-1])
+    cw = np.diff(ma.getdata(x))
+    cw = np.append(cw,cw[-1])
     Ka2 = False #also for TOF!
     if 'C' in calcControls[hfx+'histType']:    
@@ -3673 +3676 @@
                     hfx+'sig-2':[refl[4+im]**4,'sig'],hfx+'sig-q':[refl[4+im],'sig'],
                     hfx+'Absorption':[dFdAb,'int'],phfx+'Extinction':[dFdEx,'int'],}
-            elif 'B' in calcControls[hfx+'histType']:   #'T'OF
-                dpdA,dpdw,dpdZ,dpdSh,dpdTr,dpdX,dpdY,dpdV = GetReflPosDerv(refl,im,0.0,A,pfx,hfx,phfx,calcControls,parmDict)
+            elif 'B' in calcControls[hfx+'histType']:
+                dpdA,dpdw,dpdZ,dpdSh,dpdTr,dpdX,dpdY,dpdV = GetReflPosDerv(refl,im,wave,A,pfx,hfx,phfx,calcControls,parmDict)
                 names = {hfx+'Scale':[dIdsh,'int'],phfx+'Scale':[dIdsp,'int'],hfx+'Lam':[dpdw,'pos'],
                     hfx+'Zero':[dpdZ,'pos'],hfx+'X':[1.0/costh,'gam'],hfx+'Y':[tanth,'gam'],hfx+'Z':[1.0,'gam'],
                     hfx+'U':[tanth**2,'sig'],hfx+'V':[tanth,'sig'],hfx+'W':[1.0,'sig'],hfx+'Polariz.':[dIdpola,'int'],
                     hfx+'alpha-0':[1.0,'alp'],hfx+'alpha-1':[tanth,'alp'],hfx+'beta-0':[1.0,'bet'],hfx+'beta-1':[tanth,'bet'],
-                    hfx+'Absorption':[dFdAb,'int'],phfx+'Extinction':[dFdEx,'int'],}
+                    hfx+'Absorption':[dFdAb,'int'],phfx+'Extinction':[dFdEx,'int'],hfx+'DisplaceX':[dpdX,'pos'],hfx+'DisplaceY':[dpdY,'pos']}
             for name in names:
                 item = names[name]