Changeset 1637 for trunk/GSASIIspc.py

Timestamp:

Feb 6, 2015 3:09:50 PM (8 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.

File:

• trunk/GSASIIspc.py (modified) (4 diffs)

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':