Changeset 1659 for trunk/exports


Ignore:
Timestamp:
Feb 17, 2015 10:02:58 AM (7 years ago)
Author:
vondreele
Message:

get fourier density min/max & keep them
enter fourier min/max into cif file

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/exports/G2export_CIF.py

    r1658 r1659  
    117117            #WriteCIFitem('_refine_ls_shift/su_max',DAT1)
    118118            #WriteCIFitem('_refine_ls_shift/su_mean',DAT2)
    119             #WriteCIFitem('_refine_diff_density_max',rhomax)    #these need to be defined for each phase!
    120             #WriteCIFitem('_refine_diff_density_min',rhomin)
    121119            WriteCIFitem('_computing_structure_refinement','GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)')
    122120            if self.ifHKLF:
     
    878876            if not self.quickmode and phasedict['General']['Type'] == 'nuclear':      # report distances and angles
    879877                WriteDistances(phasenam,SymOpList,offsetList,symOpList,G2oprList)
     878            if 'Map' in phasedict['General'] and 'minmax' in phasedict['General']['Map']:
     879                WriteCIFitem('\n# Difference density results')
     880                MinMax = phasedict['General']['Map']['minmax']
     881                WriteCIFitem('_refine_diff_density_max',G2mth.ValEsd(MinMax[1],-0.009))
     882                WriteCIFitem('_refine_diff_density_min',G2mth.ValEsd(MinMax[0],-0.009))
    880883               
    881884        def Yfmt(ndec,val):
     
    12351238                extType,extModel,extParms = self.Phases[phasenam]['Histograms'][histlbl]['Extinction']
    12361239                if extModel != 'None':
     1240                    WriteCIFitem('# Extinction scaled by 1.e5')
    12371241                    WriteCIFitem('_refine_ls_extinction_method','Becker-Coppens %s %s'%(extModel,extType))
    12381242                    sig = -1.e-3
     
    18921896                    WritePhaseInfo(phasenam)
    18931897                    # preferred orientation
    1894                     SH = FormatSH(phasenam)
    1895                     MD = FormatHAPpo(phasenam)
    1896                     if SH and MD:
    1897                         WriteCIFitem('_pd_proc_ls_pref_orient_corr', SH + '\n' + MD)
    1898                     elif SH or MD:
    1899                         WriteCIFitem('_pd_proc_ls_pref_orient_corr', SH + MD)
    1900                     else:
    1901                         WriteCIFitem('_pd_proc_ls_pref_orient_corr', 'none')
     1898                    if self.ifPWDR:
     1899                        SH = FormatSH(phasenam)
     1900                        MD = FormatHAPpo(phasenam)
     1901                        if SH and MD:
     1902                            WriteCIFitem('_pd_proc_ls_pref_orient_corr', SH + '\n' + MD)
     1903                        elif SH or MD:
     1904                            WriteCIFitem('_pd_proc_ls_pref_orient_corr', SH + MD)
     1905                        else:
     1906                            WriteCIFitem('_pd_proc_ls_pref_orient_corr', 'none')
    19021907                    # report sample profile terms
    19031908                    PP = FormatPhaseProfile(phasenam)
Note: See TracChangeset for help on using the changeset viewer.