Changeset 2750 for trunk/GSASIIstrIO.py


Ignore:
Timestamp:
Mar 8, 2017 9:23:16 AM (5 years ago)
Author:
vondreele
Message:

fix issues with adding new phase, forgetting to add atoms to it,
and also having a phase unused in histogram
add 'newLeBail':True to add histogram to phase so reflections get generated
also to copy Data parms (but not selected parms)
fix issue with changing atom type - caused crash in LS refinement

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIstrIO.py

    r2748 r2750  
    27742774                    #skip if histogram not included e.g. in a sequential refinement
    27752775                    continue
    2776                 print >>pFile,'\n Phase: ',phase,' in histogram: ',histogram
    2777                 print >>pFile,135*'='
    27782776                hapData = HistoPhase[histogram]
    27792777                hId = Histogram['hId']
     
    27812779                pfx = str(pId)+':'+str(hId)+':'
    27822780                hfx = ':%s:'%(hId)
     2781                if pfx+'Nref' not in Histogram['Residuals']:    #skip not used phase in histogram
     2782                    continue
     2783                print >>pFile,'\n Phase: ',phase,' in histogram: ',histogram
     2784                print >>pFile,135*'='
    27832785                if 'PWDR' in histogram:
    27842786                    print >>pFile,' Final refinement RF, RF^2 = %.2f%%, %.2f%% on %d reflections'   \
Note: See TracChangeset for help on using the changeset viewer.