Changeset 1560 for trunk/GSASIIstrMath.py

Timestamp:

Nov 3, 2014 4:13:39 PM (8 years ago)

Author:

vondreele

Message:

fix Dij calculations & derivatives

File:

• trunk/GSASIIstrMath.py (modified) (5 diffs)

trunk/GSASIIstrMath.py

@@ -1485 +1485 @@
     else:
         for item in dDijDict:
-            dDijDict[item] *= -parmDict[hfx+'difC']*refl[4]**2/2.
+            dDijDict[item] *= -parmDict[hfx+'difC']*refl[4]**3/2.
     return dDijDict
     
@@ -1627 +1627 @@
         SGData = Phase['General']['SGData']
         SGMT = np.array([ops[0].T for ops in SGData['SGOps']])
-        A = [parmDict[pfx+'A%d'%(i)] for i in range(6)] #+GetDij(phfx,SGData,parmDict)
+        Dij = GetDij(phfx,SGData,parmDict)
+        A = [parmDict[pfx+'A%d'%(i)]+Dij[i] for i in range(6)]
         G,g = G2lat.A2Gmat(A)       #recip & real metric tensors
         GA,GB = G2lat.Gmat2AB(G)    #Orthogonalization matricies
@@ -1643 +1644 @@
                 refl[5] = GetReflPos(refl,wave,A,hfx,calcControls,parmDict)         #corrected reflection position
                 Lorenz = 1./(2.*sind(refl[5]/2.)**2*cosd(refl[5]/2.))           #Lorentz correction
-                refl[5] += GetHStrainShift(refl,SGData,phfx,hfx,calcControls,parmDict)               #apply hydrostatic strain shift
+#                refl[5] += GetHStrainShift(refl,SGData,phfx,hfx,calcControls,parmDict)               #apply hydrostatic strain shift
                 refl[6:8] = GetReflSigGamCW(refl,wave,G,GB,phfx,calcControls,parmDict)    #peak sig & gam
                 refl[11:15] = GetIntensityCorr(refl,Uniq,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict)
@@ -1683 +1684 @@
                 refl[5] = GetReflPos(refl,0.0,A,hfx,calcControls,parmDict)         #corrected reflection position
                 Lorenz = sind(parmDict[hfx+'2-theta']/2)*refl[4]**4                                                #TOF Lorentz correction
-                refl[5] += GetHStrainShift(refl,SGData,phfx,hfx,calcControls,parmDict)               #apply hydrostatic strain shift
+#                refl[5] += GetHStrainShift(refl,SGData,phfx,hfx,calcControls,parmDict)               #apply hydrostatic strain shift
                 refl[6:8] = GetReflSigGamTOF(refl,G,GB,phfx,calcControls,parmDict)    #peak sig & gam
                 refl[12:14] = GetReflAlpBet(refl,hfx,parmDict)
@@ -1786 +1787 @@
         pfx = '%d::'%(pId)
         phfx = '%d:%d:'%(pId,hId)
-        A = [parmDict[pfx+'A%d'%(i)] for i in range(6)] #+GetDij(phfx,SGData,parmDict)
+        Dij = GetDij(phfx,SGData,parmDict)
+        A = [parmDict[pfx+'A%d'%(i)]+Dij[i] for i in range(6)]
         G,g = G2lat.A2Gmat(A)       #recip & real metric tensors
         GA,GB = G2lat.Gmat2AB(G)    #Orthogonalization matricies