Changeset 4210 for trunk/GSASIIpwd.py


Ignore:
Timestamp:
Dec 18, 2019 3:44:47 AM (23 months ago)
Author:
vondreele
Message:

fix bad DifC name in MakeInst?
Add start on MakeRMCPdat routine - makes a dummy .testdat file not usable in RMCProfile at present

File:
1 edited

Legend:

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Added
Removed
  • trunk/GSASIIpwd.py

    r4206 r4210  
    21042104    Ysb = 0.
    21052105    if 'T' in inst['Type'][1]:
    2106         difC = inst['DifC'][1]
     2106        difC = inst['difC'][1]
    21072107        if useSamBrd[0]:
    21082108            if 'ellipsoidal' not in Size[0]:    #take the isotropic term only
     
    22422242    fl.close()
    22432243    return fname
     2244
     2245def MakeRMCPdat(G2frame,Name,Phase,Meta,Atseq,Supercell,Files,PWId):
     2246    fname = Name+'.testdat'
     2247    fl = open(fname,'w')
     2248    fl.write('TITLE :: '+Name+'\n')
     2249    fl.write('MATERIAL :: '+Meta['material']+'\n')
     2250    fl.write('PHASE :: '+Meta['phase']+'\n')
     2251    fl.write('TEMPERATURE :: '+str(Meta['temperature'])+'\n')
     2252    fl.write('INVESTIGATOR :: '+Meta['owner']+'\n')
     2253    fl.write(' %% edit the following as needed\n')
     2254    fl.write('MINIMUM_DISTANCES ::   4.00  1.37  2.0    Angstrom\n')
     2255    fl.write('MAXIMUM_MOVES ::   0.05  0.10 Angstrom\n')
     2256    fl.write('R_SPACING ::  0.0200 Angstrom\n')
     2257    fl.write('PRINT_PERIOD :: 100\n')
     2258    fl.write('TIME_LIMIT ::     10.00 MINUTES\n')
     2259    fl.write('SAVE_PERIOD ::     1.00 MINUTES\n')
     2260    fl.write('ATOMS :: '+' '.join(Atseq)+'\n')
     2261    fl.write('FLAGS ::\n')
     2262    fl.write('  > NO_MOVEOUT\n')
     2263    fl.write('  > NO_SAVE_CONFIGURATIONS\n')
     2264    fl.write('  > NO_RESOLUTION_CONVOLUTION\n')
     2265    fl.write('INPUT_CONFIGURATION_FORMAT ::  rmc6f\n')
     2266    fl.write('SAVE_CONFIGURATION_FORMAT  ::  rmc6f\n')
     2267   
     2268   
     2269   
     2270   
     2271    fl.close()
     2272    return fname
     2273   
    22442274
    22452275def MakePDB(G2frame,Name,Phase,Atseq,Supercell):
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