Changeset 3995 for trunk/GSASIIpwd.py


Ignore:
Timestamp:
May 24, 2019 2:11:36 PM (2 years ago)
Author:
vondreele
Message:

Add save of indexed peaks to csv file
fix neutron bugs in MEM Dysnomia code

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIpwd.py

    r3994 r3995  
    28642864    return prfName
    28652865
    2866 def makeMEMfile(data,reflData,MEMtype):
     2866def makeMEMfile(data,reflData,MEMtype,DYSNOMIA):
    28672867    ''' make Dysnomia .mem file of reflection data, etc.
    28682868    ;param dict data: GSAS-II phase data
     
    28702870    :param int MEMtype: 1 for neutron data with negative scattering lengths
    28712871                        0 otherwise
     2872    :param str:DYSNOMIA path to dysnomia.exe
    28722873    '''
    28732874   
     
    29122913        mem.write('%10.3f%10.3f 0.001\n'%(sumpos,sumneg))
    29132914    else:
    2914         mem.write('%10.3 0.001\n'%sumpos)
     2915        mem.write('%10.3f 0.001\n'%sumpos)
    29152916       
    29162917    refs = []
     
    29622963        Fobs = np.sqrt(ref[6])
    29632964        mem.write('%5d%5d%5d%10.3f%10.3f%10.3f\n'%(h,k,l,Fobs*npcosd(ref[7]),Fobs*npsind(ref[7]),max(0.01*Fobs,0.1)))
     2965    while True:
     2966        if not len(refs2[-1]):
     2967            del refs2[-1]
     2968        else:
     2969            break
    29642970    mem.write('%5d\n'%len(refs2))
    2965     for ref2 in refs2:
    2966         if not len(ref2):
    2967             break
     2971    for iref2,ref2 in enumerate(refs2):
     2972        mem.write('#%5d\n'%iref2)
    29682973        mem.write('%5d\n'%len(ref2))
    29692974        Gsum = 0.
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