Changeset 1841

Timestamp:

May 7, 2015 4:20:21 PM (9 years ago)

Author:

vondreele

Message:

small fix in ExportCells?
seqRefine now ignores phase texture

Location:

trunk

Files:

• GSASIIpwdGUI.py (modified) (1 diff)
• GSASIIstrIO.py (modified) (3 diffs)
• GSASIIstrMain.py (modified) (1 diff)

trunk/GSASIIpwdGUI.py

@@ -2444 +2444 @@
                 names = 'M20,X20,Bravais,a,b,c,alpha,beta,gamma,volume\n'
                 File.write(names)
-                fmt = '%d,%d,%s,%.4f,%.4f,%.4f,%.2f,%.2f,%.2f,%.3f\n'
+                fmt = '%.2f,%d,%s,%.4f,%.4f,%.4f,%.2f,%.2f,%.2f,%.3f\n'
                 for cell in cells:
                     File.write(fmt%(cell[0],cell[1],bravaisSymb[cell[2]], cell[3],cell[4],cell[5], cell[6],cell[7],cell[8],cell[9]))

trunk/GSASIIstrIO.py

@@ -753 +753 @@
 ################################################################################        
                     
-def GetPhaseData(PhaseData,RestraintDict={},rbIds={},Print=True,pFile=None):
+def GetPhaseData(PhaseData,RestraintDict={},rbIds={},Print=True,pFile=None,seqRef=False):
     'needs a doc string'
             
@@ -1165 +1165 @@
                             maxSSwave[pfx][Stype] = max(maxSSwave[pfx][Stype],iw+1)
             textureData = General['SH Texture']
-            if textureData['Order']:
+            if textureData['Order'] and not seqRef:
                 phaseDict[pfx+'SHorder'] = textureData['Order']
                 phaseDict[pfx+'SHmodel'] = SamSym[textureData['Model']]
@@ -1209 +1209 @@
                     print >>pFile,'\n Modulation vector: mV0 = %.4f'%(Vec[0]),' mV1 = %.4f'%(Vec[1]),   \
                         ' mV2 = %.4f'%(Vec[2]),' max mod. index = %d'%(maxH),' Refine?',vRef
-                PrintTexture(textureData)
+                if not setRef:
+                    PrintTexture(textureData)
                 if name in RestraintDict:
                     PrintRestraints(cell[1:7],SGData,General['AtomPtrs'],Atoms,AtLookup,

trunk/GSASIIstrMain.py

@@ -259 +259 @@
     rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
     rbVary,rbDict = G2stIO.GetRigidBodyModels(rigidbodyDict,pFile=printFile)
-    Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,maxSSwave = G2stIO.GetPhaseData(Phases,restraintDict,rbIds,False,printFile)
+    Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,maxSSwave = G2stIO.GetPhaseData(Phases,restraintDict,rbIds,False,printFile,seqRef=True)
     for item in phaseVary:
         if '::A0' in item: