Changeset 1637

Timestamp:

Feb 6, 2015 3:09:50 PM (9 years ago)

Author:

vondreele

Message:

fixes to peak indexing routines; new Inst argument for getHKLpeak messed up indexing routines. Now optional at end of arguments.
some more work on SS constraints.

Location:

trunk

Files:

• GSASIIindex.py (modified) (1 diff)
• GSASIIpwd.py (modified) (2 diffs)
• GSASIIpwdGUI.py (modified) (3 diffs)
• GSASIIspc.py (modified) (4 diffs)

trunk/GSASIIindex.py

@@ -292 +292 @@
         difC = Inst['difC'][1]
     SGData = G2spc.SpcGroup(controls[13])[1]
-    SSGData = G2spc.SSpcGroup(SGData,ssopt['ssSymb'])
+    SSGData = G2spc.SSpcGroup(SGData,ssopt['ssSymb'])[1]
     A = G2lat.cell2A(controls[6:12])
     Z = controls[1]

trunk/GSASIIpwd.py

@@ -796 +796 @@
     return lenR,dRdS
 
-def getHKLpeak(dmin,Inst,SGData,A):
+def getHKLpeak(dmin,SGData,A,Inst=None):
     'needs a doc string'
     HKL = G2lat.GenHLaue(dmin,SGData,A)        
@@ -803 +803 @@
         ext = G2spc.GenHKLf([h,k,l],SGData)[0]
         if not ext:
-            HKLs.append([h,k,l,d,G2lat.Dsp2pos(Inst,d),-1])
+            if Inst == None:
+                HKLs.append([h,k,l,d,0,-1])
+            else:
+                HKLs.append([h,k,l,d,G2lat.Dsp2pos(Inst,d),-1])
     return HKLs
 

trunk/GSASIIpwdGUI.py

@@ -2396 +2396 @@
         else:
             dmin = peaks[0][-1][7]
-            G2frame.HKL = G2pwd.getHKLpeak(dmin,Inst,SGData,A)
+            G2frame.HKL = G2pwd.getHKLpeak(dmin,SGData,A,Inst)
             peaks = [G2indx.IndexPeaks(peaks[0],G2frame.HKL)[1],peaks[1]]   #keep esds from peak fit
             M20,X20 = G2indx.calc_M20(peaks[0],G2frame.HKL)
@@ -2478 +2478 @@
                     G2indx.refinePeaksZSS(peaks[0],wave,Inst,SGData,SSGData,ssopt['maxH'],ibrav,A,ssopt['ModVec'],vecFlags,controls[1],controls[0])
             else:
-                G2frame.HKL = G2pwd.getHKLpeak(dmin,Inst,SGData,A)
+                G2frame.HKL = G2pwd.getHKLpeak(dmin,SGData,A,Inst)
                 peaks = [G2indx.IndexPeaks(peaks[0],G2frame.HKL)[1],peaks[1]]   #put peak fit esds back in peaks
                 Lhkl,M20,X20,Aref,Zero = G2indx.refinePeaksZ(peaks[0],wave,ibrav,A,controls[1],controls[0])
         else:   #'T'OF - doesn't seem to work
-            G2frame.HKL = G2pwd.getHKLpeak(dmin,Inst,SGData,A)
+            G2frame.HKL = G2pwd.getHKLpeak(dmin,SGData,A,Inst)
             peaks = [G2indx.IndexPeaks(peaks[0],G2frame.HKL)[1],peaks[1]]   #put peak fit esds back in peaks
             Lhkl,M20,X20,Aref,Zero = G2indx.refinePeaksT(peaks[0],difC,ibrav,A,controls[1],controls[0])            
@@ -2496 +2496 @@
             G2frame.HKL = G2pwd.getHKLMpeak(dmin,Inst,SGData,SSGData,ssopt['ModVec'],ssopt['maxH'],A)
         else:
-            G2frame.HKL = G2pwd.getHKLpeak(dmin,Inst,SGData,A)
+            G2frame.HKL = G2pwd.getHKLpeak(dmin,SGData,A,Inst)
         data = [controls,bravais,cells,dmin,ssopt]
         G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Unit Cells List'),data)

trunk/GSASIIspc.py

@@ -1492 +1492 @@
     SSop = []
     Sop = []
+    Sdtau = []
     for iop,Op in enumerate(SGOps):         
         nxyz = (np.inner(Op[0],xyz)+Op[1])%1.
@@ -1497 +1498 @@
             SSop.append(SSGOps[iop])
             Sop.append(SGOps[iop])
+            ssopinv = nl.inv(SSGOps[iop][0])
+            mst = ssopinv[3][:3]
+            epsinv = ssopinv[3][3]
+            Sdtau.append(np.sum(mst*(XYZ-SGOps[iop][1])-epsinv*SSGOps[iop][1][3]))
+    Sdtau = np.array(Sdtau)
+    SdIndx = np.argsort(Sdtau)
+    print SdIndx
     OpText =  [MT2text(s).replace(' ','') for s in Sop]         #debug?
     SSOpText = [SSMT2text(ss).replace(' ','') for ss in SSop]   #debug?
@@ -1534 +1542 @@
     dXTP = []
     dUTP = []
-    for sop,ssop in zip(Sop,SSop):
+    for i in SdIndx:
+        sop = Sop[i]
+        ssop = SSop[i]
         fsc = np.ones(2,dtype='i')
         xsc = np.ones(6,dtype='i')
@@ -1546 +1556 @@
         if np.any(dtau%.5):
             dT = np.tan(np.pi*np.sum(dtau))
-        print sdet,ssdet,dtau,np.sum(dtau),dT
         tauT = np.inner(mst,XYZ-sop[1])+epsinv*(tau-ssop[1][3])
         if waveType == 'Fourier':