Changeset 1878 for trunk/GSASIIpwd.py

Timestamp:

Jun 4, 2015 1:49:58 PM (8 years ago)

Author:

vondreele

Message:

refactor DDataGUI - mostly move event routines to be inside respective sizer routines
Enable Flack parameter - function OK; derivatives need work
Allow inversion of noncentrosymmetric structures in SymOpDialog? - to test enantiomers
some work to make pdf stuff neutron TOF friendly - not complete
fix Debye background function - now works; refactor result printing for it

File:

• trunk/GSASIIpwd.py (modified) (6 diffs)

trunk/GSASIIpwd.py

@@ -270 +270 @@
     MuR = Abs*data['Diam']/20.0
     xydata['IofQ'][1][1] /= Absorb(data['Geometry'],MuR,Tth)
-    xydata['IofQ'][1][1] /= Polarization(inst['Polariz.'][1],Tth,Azm=inst['Azimuth'][1])[0]
+    if 'X' in inst['Type'][0]:
+        xydata['IofQ'][1][1] /= Polarization(inst['Polariz.'][1],Tth,Azm=inst['Azimuth'][1])[0]
     if data['DetType'] == 'Image plate':
         xydata['IofQ'][1][1] *= Oblique(data['ObliqCoeff'],Tth)
@@ -993 +994 @@
     for name in varyList:
         if 'Debye' in name:
-            parm,id = name.split(':')
+            parm,id = name.split(';')
             ip = names.index(parm)
             dMdv[varyList.index(name)] = dMddb[3*int(id)+ip]
@@ -1204 +1205 @@
     debyeList = []
     for i in range(Debye['nDebye']):
-        debyeNames = ['DebyeA:'+str(i),'DebyeR:'+str(i),'DebyeU:'+str(i)]
+        debyeNames = ['DebyeA;'+str(i),'DebyeR;'+str(i),'DebyeU;'+str(i)]
         debyeDict.update(dict(zip(debyeNames,Debye['debyeTerms'][i][::2])))
         debyeList += zip(debyeNames,Debye['debyeTerms'][i][1::2])
@@ -1332 +1333 @@
         iDb = 0
         while True:
-            names = ['DebyeA:','DebyeR:','DebyeU:']
+            names = ['DebyeA;','DebyeR;','DebyeU;']
             try:
                 for i,name in enumerate(names):
@@ -1365 +1366 @@
             print 'Background not refined'
         if Background[1]['nDebye']:
-            parms = ['DebyeA','DebyeR','DebyeU']
+            parms = ['DebyeA;','DebyeR;','DebyeU;']
             print 'Debye diffuse scattering coefficients'
             ptfmt = "%12.5f"
-            names =   'names :'
-            ptstr =  'values:'
-            sigstr = 'esds  :'
-            for item in sigDict:
-                if 'Debye' in item:
-                    names += '%12s'%(item)
-                    sigstr += ptfmt%(sigDict[item])
-                    parm,id = item.split(':')
-                    ip = parms.index(parm)
-                    ptstr += ptfmt%(Background[1]['debyeTerms'][int(id)][2*ip])
-            print names
-            print ptstr
-            print sigstr
+            print ' term       DebyeA       esd        DebyeR       esd        DebyeU        esd'
+            for term in range(Background[1]['nDebye']):
+                line = ' term %d'%(term)
+                for ip,name in enumerate(parms):
+                    line += ptfmt%(Background[1]['debyeTerms'][term][2*ip])
+                    if name+str(term) in sigDict:
+                        line += ptfmt%(sigDict[name+str(term)])
+                print line
         if Background[1]['nPeaks']:
             parms = ['BkPkpos','BkPkint','BkPksig','BkPkgam']
@@ -1530 +1526 @@
                 ptstr += ptfmt[name] % (parmDict[parName])
                 if parName in varyList:
-#                    ptstr += G2IO.ValEsd(parmDict[parName],sigDict[parName])
                     ptstr += ptfmt[name] % (sigDict[parName])
                 else:
-#                    ptstr += G2IO.ValEsd(parmDict[parName],0.0)
-                    ptstr += 10*' '
+                    if name in ['alp','bet']:
+                        ptstr += 8*' '
+                    else:
+                        ptstr += 10*' '
             print '%s'%(('Peak'+str(i+1)).center(8)),ptstr