Changeset 4221 for trunk/GSASIIpwd.py


Ignore:
Timestamp:
Dec 25, 2019 8:27:44 AM (22 months ago)
Author:
vondreele
Message:

more RMCProfile enhancements

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIpwd.py

    r4220 r4221  
    21202120        fl.write('1\n')
    21212121        fl.write('%d\n'%int(inst[prms[0]][1]))
    2122         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]))
    2123         fl.write('%10.3f%10.6f%10.6f\n'%(inst[prms[5]][1],inst[prms[6]][1],inst[prms[7]][1]))
    2124         fl.write('%10.3f%10.3f%10.3f\n'%(inst[prms[8]][1],inst[prms[9]][1],inst[prms[10]][1]))   
    2125         fl.write('%10.4f%10.3f%10.3f%10.3f%10.3f\n'%(inst[prms[11]][1],inst[prms[12]][1]+Xsb,inst[prms[13]][1]+Ysb,0.0,0.0))
     2122        fl.write('%19.11f%19.11f%19.11f%19.11f\n'%(inst[prms[1]][1],inst[prms[2]][1],inst[prms[3]][1],inst[prms[4]][1]))
     2123        fl.write('%12.6e%14.6e%14.6e\n'%(inst[prms[5]][1],inst[prms[6]][1],inst[prms[7]][1]))
     2124        fl.write('%12.6e%14.6e%14.6e\n'%(inst[prms[8]][1],inst[prms[9]][1],inst[prms[10]][1]))   
     2125        fl.write('%12.6e%14.6e%14.6e%14.6e%14.6e\n'%(inst[prms[11]][1],inst[prms[12]][1]+Ysb,inst[prms[13]][1]+Xsb,0.0,0.0))
    21262126        fl.close()
    21272127    else:
     
    22432243    return fname
    22442244
    2245 def MakeRMCPdat(G2frame,Name,Phase,Meta,Atseq,Atypes,atPairs,Supercell,Files,PWId,BraggWt):
     2245def MakeRMCPdat(G2frame,Name,Phase,Meta,Atseq,Atypes,atPairs,Supercell,Files,rigBod,PWId,BraggWt):
    22462246    PWDdata = G2frame.GetPWDRdatafromTree(PWId)
    22472247    inst = PWDdata['Instrument Parameters'][0]
     
    22692269    fname = Name+'.dat'
    22702270    fl = open(fname,'w')
    2271     fl.write(' %% hand edit the following as needed\n')
     2271    fl.write(' %% Hand edit the following as needed\n')
    22722272    fl.write('TITLE :: '+Name+'\n')
    22732273    fl.write('MATERIAL :: '+Meta['material']+'\n')
     
    23032303            fl.write('  > END_POINT :: 3000\n')
    23042304            fl.write('  > CONSTANT_OFFSET 0.000\n')
     2305            fl.write('  > NO_FITTED_OFFSET\n')
     2306            if Files[File][3] !='RMC':
     2307                fl.write('  > %s\n'%Files[File][3])
    23052308            fl.write('  > WEIGHT :: %.4f\n'%Files[File][1])
    23062309            if 'reciprocal' in File:
    23072310                fl.write('  > CONVOLVE ::\n')
    23082311                fl.write('  > NO_FITTED_SCALE\n')
    2309             fl.write('  > NO_FITTED_OFFSET\n')
    2310             if Files[File][3] !='RMC':
    2311                 fl.write('  > %s\n'%Files[File][3])
     2312                if 'Xray' in File:
     2313                    fl.write('  > REAL_SPACE_FIT :: 1 3000 1\n')
     2314                    fl.write('  > REAL_SPACE_PARAMETERS :: 1 3000 %.4f\n'%Files[File][1])
    23122315    fl.write('BRAGG ::\n')
    23132316    fl.write('  > BRAGG_SHAPE :: %s\n'%gsasType)
     
    23162319    fl.write('  > WEIGHT :: %10.3f\n'%BraggWt)
    23172320    fl.write('\n')
     2321    if rigBod[1]:
     2322        fl.write('  %% future? POLYHEDRAL_RESTRAINT ::  %d\n'%rigBod[1])
     2323    fl.write('\n')
    23182324    fl.write('END  ::\n')
    23192325    fl.close()
    2320     return fname
    2321    
     2326    return fname   
    23222327
    23232328def MakePDB(G2frame,Name,Phase,Atseq,Supercell):
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