Changeset 1478 for trunk/GSASIIstrMath.py

Timestamp:

Aug 25, 2014 4:47:28 PM (9 years ago)

Author:

vondreele

Message:

Fix CW & TOF hydrostatic strain calculations & change disply formats
work on TOF size/mustrain calcs.

File:

• trunk/GSASIIstrMath.py (modified) (12 diffs)

trunk/GSASIIstrMath.py

@@ -1200 +1200 @@
             cosP,sinP = G2lat.CosSinAngle(H,P,G)
             Sgam = 1.e-4*parmDict[hfx+'difC']*(parmDict[phfx+'Size;i']*parmDict[phfx+'Size;a'])
-            Sgam *= np.sqrt((sinP*parmDict[phfx+'Size;a'])**2+(cosP*parmDict[phfx+'Size;i'])**2)
+            Sgam /= np.sqrt((sinP*parmDict[phfx+'Size;a'])**2+(cosP*parmDict[phfx+'Size;i'])**2)
         else:           #ellipsoidal crystallites
             Sij =[parmDict[phfx+'Size:%d'%(i)] for i in range(6)]
@@ -1208 +1208 @@
         #microstrain                
         if calcControls[phfx+'MustrainType'] == 'isotropic':
-            Mgam = 1.e-6*parmDict[hfx+'difC']*parmDict[phfx+'Mustrain;i']
+            Mgam = 1.e-6*parmDict[hfx+'difC']*refl[4]*parmDict[phfx+'Mustrain;i']
         elif calcControls[phfx+'MustrainType'] == 'uniaxial':
             H = np.array(refl[:3])
@@ -1215 +1215 @@
             Si = parmDict[phfx+'Mustrain;i']
             Sa = parmDict[phfx+'Mustrain;a']
-            Mgam = 1.e-6*parmDict[hfx+'difC']*Si*Sa/np.sqrt((Si*cosP)**2+(Sa*sinP)**2)
+            Mgam = 1.e-6*parmDict[hfx+'difC']*refl[4]*Si*Sa/np.sqrt((Si*cosP)**2+(Sa*sinP)**2)
         else:       #generalized - P.W. Stephens model
             pwrs = calcControls[phfx+'MuPwrs']
@@ -1305 +1305 @@
     else:   #'T'OF
         if calcControls[phfx+'SizeType'] == 'isotropic':
-            Sgam = 1.e-4*parmDict[hfx+'difC']*parmDict[phfx+'Size;i']
-            gamDict[phfx+'Size;i'] = 1.e-4*parmDict[hfx+'difC']*parmDict[phfx+'Size;mx']
-            sigDict[phfx+'Size;i'] = 1.e-4*parmDict[hfx+'difC']*Sgam*(1.-parmDict[phfx+'Size;mx'])**2/ateln2
+            Sgam = 1.e-4*parmDict[hfx+'difC']*refl[4]*parmDict[phfx+'Size;i']
+            gamDict[phfx+'Size;i'] = 1.e-4*parmDict[hfx+'difC']*refl[4]*parmDict[phfx+'Size;mx']
+            sigDict[phfx+'Size;i'] = 2.e-4*parmDict[hfx+'difC']*refl[4]*Sgam*(1.-parmDict[phfx+'Size;mx'])**2/ateln2
         elif calcControls[phfx+'SizeType'] == 'uniaxial':
-            const = 1.e-4*parmDict[hfx+'difC']
+            const = 1.e-4*parmDict[hfx+'difC']*refl[4]
             H = np.array(refl[:3])
             P = np.array(calcControls[phfx+'SizeAxis'])
@@ -1338 +1338 @@
         #microstrain derivatives                
         if calcControls[phfx+'MustrainType'] == 'isotropic':
-            Mgam = 1.e-6*parmDict[hfx+'difC']*parmDict[phfx+'Mustrain;i']
+            Mgam = 1.e-6*parmDict[hfx+'difC']*refl[4]*parmDict[phfx+'Mustrain;i']
             gamDict[phfx+'Mustrain;i'] =  1.e-6*parmDict[hfx+'difC']*parmDict[phfx+'Mustrain;mx']
             sigDict[phfx+'Mustrain;i'] =  2.e-6*parmDict[hfx+'difC']*Mgam*(1.-parmDict[phfx+'Mustrain;mx'])**2/ateln2        
@@ -1425 +1425 @@
         return dpdA,dpdZ,dpdDC,dpdDA,dpdDB
             
-def GetHStrainShift(refl,SGData,phfx,parmDict):
+def GetHStrainShift(refl,SGData,phfx,hfx,calcControls,parmDict):
     'Needs a doc string'
     laue = SGData['SGLaue']
@@ -1452 +1452 @@
         Dij = parmDict[phfx+'D11']*h**2+parmDict[phfx+'D22']*k**2+parmDict[phfx+'D33']*l**2+ \
             parmDict[phfx+'D12']*h*k+parmDict[phfx+'D13']*h*l+parmDict[phfx+'D23']*k*l
-    return -Dij*refl[4]**2*tand(refl[5]/2.0)
+    if 'C' in calcControls[hfx+'histType']:
+        return -180.*Dij*refl[4]**2*tand(refl[5]/2.0)/np.pi
+    else:
+        return -Dij*parmDict[hfx+'difC']*refl[4]**2/2.
             
-def GetHStrainShiftDerv(refl,SGData,phfx):
+def GetHStrainShiftDerv(refl,SGData,phfx,hfx,calcControls,parmDict):
     'Needs a doc string'
     laue = SGData['SGLaue']
@@ -1482 +1485 @@
         dDijDict = {phfx+'D11':h**2,phfx+'D22':k**2,phfx+'D33':l**2,
             phfx+'D12':h*k,phfx+'D13':h*l,phfx+'D23':k*l}
-    for item in dDijDict:
-        dDijDict[item] *= -refl[4]**2*tand(refl[5]/2.0)
+    if 'C' in calcControls[hfx+'histType']:
+        for item in dDijDict:
+            dDijDict[item] *= -180.0*refl[4]**2*tand(refl[5]/2.0)/np.pi
+    else:
+        for item in dDijDict:
+            dDijDict[item] *= -parmDict[hfx+'difC']*refl[4]**2/2.
     return dDijDict
     
@@ -1583 +1590 @@
         gam = parmDict[hfx+'X']*refl[4]+parmDict[hfx+'Y']*refl[4]**2
         Ssig,Sgam = GetSampleSigGam(refl,0.0,G,GB,hfx,phfx,calcControls,parmDict)
-        sig += Ssig     #save peak sigma
+        sig += Ssig
         sig = max(0.001,sig)
-        gam += Sgam     #save peak gamma
+        gam += Sgam
         gam = max(0.001,gam)
         return sig,gam
@@ -1636 +1643 @@
                 refl[5] = GetReflPos(refl,wave,G,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,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)
@@ -1671 +1678 @@
                 refl[5] = GetReflPos(refl,0.0,G,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,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)
@@ -1904 +1911 @@
                     if Ka2:
                         depDerivDict[name][iBeg2:iFin2] += dpdA*dervDict2['pos']
-            dDijDict = GetHStrainShiftDerv(refl,SGData,phfx)
+            dDijDict = GetHStrainShiftDerv(refl,SGData,phfx,hfx,calcControls,parmDict)
             for name in dDijDict:
                 if name in varylist: