Changeset 4334 for trunk/GSASIIfiles.py
 Timestamp:
 Mar 1, 2020 1:19:50 AM (20 months ago)
 File:

 1 edited
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trunk/GSASIIfiles.py
r4195 r4334 905 905 PDFsaves[2], if True writes a F(Q) file with a .fq extension 906 906 PDFsaves[3], if True writes a G(r) file with a .gr extension 907 PDFsaves[4], if True writes G(r) in a pdfGUI input file with 907 PDFsaves[4], if True writes G(r) in a pdfGUI input file with 908 908 a .gr extension. Note that if PDFsaves[3] and PDFsaves[4] are 909 909 both True, the pdfGUI overwrites the G(r) file. 910 PDFsaves[5], if True writes F(Q) & g(R) with .fq & .gr extensions 911 overwrites these if selected by option 2, 3 or 4 910 912 :param dict PDFControls: The PDF parameters and computed results 911 913 :param dict Inst: Instrument parameters from the PDWR entry used … … 1029 1031 grfile.close() 1030 1032 G2Print (' G(R) saved to: '+grfilename) 1033 1034 if PDFsaves[5]: #RMCProfile files for F(Q) & g(r) overwrites any above 1035 1036 fqfilename = fileroot+'.fq' 1037 fqdata = PDFControls['F(Q)'][1] 1038 fqfxn = scintp.interp1d(fqdata[0],fqdata[1],kind='linear') 1039 fqfile = open(fqfilename,'w') 1040 qnew = np.arange(fqdata[0][0],fqdata[0][1],0.005) 1041 nq = qnew.shape[0] 1042 fqfile.write('%20d\n'%nq1) 1043 fqfile.write(fqfilename+'\n') 1044 fqnew = zip(qnew,fqfxn(qnew)) 1045 for q,fq in fqnew[1:]: 1046 fqfile.write("%15.6g %15.6g\n" % (q,fq)) 1047 fqfile.close() 1048 G2Print (' F(Q) saved to: '+fqfilename) 1049 1050 grfilename = fileroot+'.gr' 1051 grdata = PDFControls['g(r)'][1] 1052 grfxn = scintp.interp1d(grdata[0],grdata[1],kind='linear') 1053 grfile = open(grfilename,'w') 1054 rnew = np.arange(grdata[0][0],grdata[0][1],0.010) 1055 nr = rnew.shape[0] 1056 grfile.write('%20d\n'%nr1) 1057 grfile.write(grfilename+'\n') 1058 grnew = zip(rnew,grfxn(rnew)) 1059 for r,gr in grnew[1:]: 1060 grfile.write("%15.6g %15.6g\n" % (r,gr)) 1061 grfile.close() 1062 G2Print (' G(R) saved to: '+grfilename) 1063
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