Changeset 1035

Timestamp:

Aug 15, 2013 11:32:19 AM (10 years ago)

Author:

vondreele

Message:

further adventures in residual reporting in cif files
hId & pId must be taken from least squares run - put in appropriate places & used by G2cif.py

Location:

trunk

Files:

• GSASII.py (modified) (2 diffs)
• GSASIIstrMath.py (modified) (1 diff)
• exports/G2cif.py (modified) (5 diffs)

trunk/GSASII.py

@@ -2333 +2333 @@
         Histograms = {}
         Phases = {}
-        pId = 0
-        hId = 0
         for phase in phaseData:
             Phase = phaseData[phase]
             if Phase['Histograms']:
                 if phase not in Phases:
-                    Phase['pId'] = pId
-                    pId += 1
                     Phases[phase] = Phase
                 for hist in Phase['Histograms']:
@@ -2349 +2345 @@
                         elif 'HKLF' in hist[:4]:
                             Histograms[hist] = self.GetHKLFdatafromTree(item)
-                        #future restraint, etc. histograms here            
-                        Histograms[hist]['hId'] = hId
-                        hId += 1
+                        #future restraint, etc. histograms here 
         return Histograms,Phases
         

trunk/GSASIIstrMath.py

@@ -1239 +1239 @@
                 Histogram['Residuals'][phfx+'Rf^2'] = min(100.,np.sqrt(sumdFsq/sumFosq)*100.)
                 Histogram['Residuals'][phfx+'Nref'] = len(refList)
+                Histogram['Residuals']['hId'] = hId
                 
 def getPowderProfile(parmDict,x,varylist,Histogram,Phases,calcControls,pawleyLookup):

trunk/exports/G2cif.py

@@ -38 +38 @@
 reload(G2stMn)
 
-DEBUG = False    #True to skip printing of reflection/powder profile lists
+DEBUG = True    #True to skip printing of reflection/powder profile lists
 
 def getCallerDocString(): # for development
@@ -145 +145 @@
             # include an overall profile r-factor, if there is more than one powder histogram
             if len(self.powderDict) > 1:
-                WriteCIFitem('\n# OVERALL POWDER R-FACTOR')
+                WriteCIFitem('\n# OVERALL WEIGHTED R-FACTOR')
                 try:
                     R = '%.3f'%(self.OverallParms['Covariance']['Rvals']['Rwp'])
@@ -865 +865 @@
                 WriteCIFitem('_diffrn_radiation_wavelength',G2mth.ValEsd(lam1,slam1))
 
-
             if not oneblock:
                 if not phasebyhistDict.get(histlbl):
@@ -874 +873 @@
                                  '\n\t_pd_phase_id' + 
                                  '\n\t_pd_phase_block_id' + 
-                                 '\n\t_pd_phase_mass_%')
+                                 '\n\t_pd_phase_mass_%' +
+                                 '\n\t_refine_ls_R_F_factor' +
+                                 '\n\t_refine_ls_R_Fsqd_factor')
                     wtFrSum = 0.
                     for phasenam in phasebyhistDict.get(histlbl):
@@ -894 +895 @@
                             str(self.Phases[phasenam]['pId']) +
                             '  '+datablockidDict[phasenam]+
-                            '  '+G2mth.ValEsd(wtFr,sig)
+                            '  '+G2mth.ValEsd(wtFr,sig) +
+                            '  '+G2mth.ValEsd(histblk[pfx+'Rf'],-.009)
+                            '  '+G2mth.ValEsd(histblk[pfx+'Rf^2'],-.009)
                             )
 
             # TODO: this will need help from Bob
             # WriteCIFitem('_pd_proc_ls_prof_R_factor','?')
-            # WriteCIFitem('_pd_proc_ls_prof_wR_factor','?')
-            # WriteCIFitem('_pd_proc_ls_prof_wR_expected','?')
-            # WriteCIFitem('_refine_ls_R_Fsqd_factor','?')
+            WriteCIFitem('_pd_proc_ls_prof_wR_factor','%.3f'%(histblk['wR']))
+            WriteCIFitem('_pd_proc_ls_prof_wR_expected','?')
 
             if histblk['Instrument Parameters'][0]['Type'][1][1] == 'X':