Changeset 4200 for trunk/GSASIIpwd.py


Ignore:
Timestamp:
Dec 13, 2019 8:37:00 AM (23 months ago)
Author:
vondreele
Message:

Add visualization of RMCProfile results, i.e. G(R), S(Q), partials, etc.
MOre enhancements for RMCProfile stuff

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk

    • Property svn:global-ignores
      •  

        old new  
        11CifFile
        22binwin2.7
         3pdbparser
         4pdbparser - Copy
    • Property svn:ignore
      •  

        old new  
        33basinhopping.py
        44binwin2.7
        5 binwin2.7
         5pdbparser
  • trunk/GSASIIpwd.py

    r4199 r4200  
    20952095        prms = ['Bank',
    20962096                'difC','difA','Zero','2-theta',
    2097                 'alpha','beta-0','beta-1','sig-0',
    2098                 'sig-1','sig-2','X','Y']
     2097                'alpha','beta-0','beta-1',
     2098                'sig-0','sig-1','sig-2',
     2099                'Z','X','Y']
    20992100        fname = Name+'.inst'
    21002101        fl = open(fname,'w')
     
    21022103        fl.write('%d\n'%int(inst[prms[0]][1]))
    21032104        fl.write('%10.3f%10.3f%10.3f%10.3f\n'%(inst[prms[1]][1],inst[prms[2]][1],inst[prms[3]][1],inst[prms[4]][1]))
    2104         fl.write('%10.3f%10.6f%10.6f%10.3f\n'%(inst[prms[5]][1],inst[prms[6]][1],inst[prms[7]][1],inst[prms[8]][1]))
    2105         fl.write('%10.3f%10.3f%10.3f%10.4f\n'%(inst[prms[9]][1],inst[prms[10]][1],0.0,inst[prms[12]][1]))   
    2106         fl.write('%10.4f%10.3f%10.3f%10.3f\n'%(inst[prms[11]][1],0.0,0.0,0.0))
    2107         fl.write('%10.4f%10.3f%10.3f%10.3f\n'%(0.0,0.0,0.0,0.0))
     2105        fl.write('%10.3f%10.6f%10.6f\n'%(inst[prms[5]][1],inst[prms[6]][1],inst[prms[7]][1]))
     2106        fl.write('%10.3f%10.3f%10.3f\n'%(inst[prms[8]][1],inst[prms[9]][1],inst[prms[10]][1]))   
     2107        fl.write('%10.4f%10.3f%10.3f%10.3f%10.3f\n'%(inst[prms[11]][1],inst[prms[12]][1],inst[prms[13]][1],0.0,0.0))
    21082108        fl.close()
    21092109    else:
    21102110        prms = ['Bank',
    2111                 'Lam','Zero',
     2111                'Lam','Zero','Polariz.',
    21122112                'U','V','W',
    2113                 'X','Y',]
     2113                'X','Y']
    21142114        fname = Name+'.inst'
    21152115        fl = open(fname,'w')
    21162116        fl.write('1\n')
    21172117        fl.write('%d\n'%int(inst[prms[0]][1]))
    2118         fl.write('%10.3f%10.3f%10.3f%10.3f\n'%(inst[prms[1]][1],inst[prms[2]][1],0.0,0.0))
    2119         fl.write('%10.3f%10.6f%10.6f%10.3f\n'%(inst[prms[3]][1],inst[prms[4]][1],inst[prms[5]][1],0.0))
    2120         fl.write('%10.3f%10.3f%10.3f%10.3f\n'%(inst[prms[6]][1],inst[prms[7]][1],0.0,0.0))   
    2121         fl.write('%10.3f%10.3f%10.3f%10.3f\n'%(0.0,0.0,0.0,0.0))
     2118        fl.write('%10.5f%10.5f%10.4f%10d\n'%(inst[prms[1]][1],inst[prms[2]][1]/100.,inst[prms[3]][1],0))
     2119        fl.write('%10.3f%10.3f%10.3f\n'%(inst[prms[4]][1],inst[prms[5]][1],inst[prms[6]][1]))
     2120        fl.write('%10.3f%10.3f%10.3f\n'%(inst[prms[7]][1],inst[prms[8]][1],0.0))   
     2121        fl.write('%10.3f%10.3f%10.3f\n'%(0.0,0.0,0.0))
    21222122        fl.close()
    21232123    return fname
     
    21262126    PWDdata = G2frame.GetPWDRdatafromTree(PWId)
    21272127    Back = PWDdata['Background'][0]
     2128    inst = PWDdata['Instrument Parameters'][0]
    21282129    if 'chebyschev' not in Back[0]:
    21292130        return None
     
    21342135    fl.write('%10d\n'%Nback)
    21352136    for val in BackVals:
    2136         fl.write('%12.6g\n'%val)
     2137        if 'T' in inst['Type'][1]:
     2138            fl.write('%12.6g\n'%(float(val)))
     2139        else:
     2140            fl.write('%12.6g\n'%val)
    21372141    fl.close()
    21382142    return fname
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