Changeset 1559 for trunk/GSASIIstrMath.py

Timestamp:

Nov 3, 2014 2:48:51 PM (8 years ago)

Author:

vondreele

Message:

use deepcopy for various copy operations in G2ddataGUI
use complementary colors to background for cell edges
trap superlattice in cubics
more fixes to cell indexing routines from possible use of superlattice
add HStrainVals to G2spc
use it (maybe) in G2strIO, Math
make arguments for GetReflPos? & GetReflPosDeriv? the same (use A not G)
add GetDij? to G2strMath
topas xye file comments start with "'" sometimes

File:

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

trunk/GSASIIstrMath.py

@@ -1370 +1370 @@
     return sigDict,gamDict
         
-def GetReflPos(refl,wave,G,hfx,calcControls,parmDict):
+def GetReflPos(refl,wave,A,hfx,calcControls,parmDict):
     'Needs a doc string'
     h,k,l = refl[:3]
-    dsq = 1./G2lat.calc_rDsq2(np.array([h,k,l]),G)
-    d = np.sqrt(dsq)
+    d = 1./np.sqrt(G2lat.calc_rDsq(np.array([h,k,l]),A))
 
     refl[4] = d
@@ -1489 +1488 @@
     return dDijDict
     
+def GetDij(phfx,SGData,parmDict):
+    HSvals = [parmDict[phfx+name] for name in G2spc.HStrainNames(SGData)]
+    return G2spc.HStrainVals(HSvals,SGData)
+                
 def GetFobsSq(Histograms,Phases,parmDict,calcControls):
     'Needs a doc string'
@@ -1596 +1599 @@
         bet = parmDict[hfx+'beta-0']+parmDict[hfx+'beta-1']/refl[4]**4+parmDict[hfx+'beta-q']/refl[4]**2
         return alp,bet
-                
+        
     hId = Histogram['hId']
     hfx = ':%d:'%(hId)
@@ -1624 +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)]     #Do I want to modify by Dij?
+        A = [parmDict[pfx+'A%d'%(i)] for i in range(6)] #+GetDij(phfx,SGData,parmDict)
         G,g = G2lat.A2Gmat(A)       #recip & real metric tensors
         GA,GB = G2lat.Gmat2AB(G)    #Orthogonalization matricies
@@ -1638 +1641 @@
                 h,k,l = refl[:3]
                 Uniq = np.inner(refl[:3],SGMT)
-                refl[5] = GetReflPos(refl,wave,G,hfx,calcControls,parmDict)         #corrected reflection position
+                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
@@ -1678 +1681 @@
                 h,k,l = refl[:3]
                 Uniq = np.inner(refl[:3],SGMT)
-                refl[5] = GetReflPos(refl,0.0,G,hfx,calcControls,parmDict)         #corrected reflection position
+                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
@@ -1783 +1786 @@
         pfx = '%d::'%(pId)
         phfx = '%d:%d:'%(pId,hId)
-        A = [parmDict[pfx+'A%d'%(i)] for i in range(6)]     #And modify here by Dij? - no
+        A = [parmDict[pfx+'A%d'%(i)] for i in range(6)] #+GetDij(phfx,SGData,parmDict)
         G,g = G2lat.A2Gmat(A)       #recip & real metric tensors
         GA,GB = G2lat.Gmat2AB(G)    #Orthogonalization matricies