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Frequently Asked Questions

Posted via Rietveld Mailing List



Originally via Rietveld Mailing List

Subject: How to prepare intensity and hkl files needed by SHELXTL-97 software?

How GSAS can extract intensity and hkl values needed by SHELXTL-97 software for structure determination ?
Any suggestions or comments are welcome. Thanks in advance


Use of the  'R' option of  REFLIST  of GSAS just generates teh File format designed for use by SiIRPOW, not SHELXTL-97



Subject: How to prepare intensity and hkl files needed by SHELXTL-97 software?
From:  Jon Wright       wright@esrf.fr

I've attached a python script below which will convert a gsas rfl file
into shelx hklf 4 format - it assumes there is no peak overlap at all,
so it is *not* hklf 5 format and *not* suitable for refinement!

After installing python from www.python.org and copying the script into
your working directory (eg c:\mydata) the usage from a dos prompt would be:

c:\mydata> rfltoshelx.py mydata.rfl mydata.hkl

It just picks out the h,k,l,FoSq,sig columns and scales the intensities
so they can be written within the fixed width limit for shelx.

good luck,

Jon

#!/usr/bin/env python

import sys

data = []
max_intensity = 0.
for line in open(sys.argv[1],"r").readlines()[1:]:
  try:
     [H,K,L,M,sth_lam,TTH100,FWHM,FoSq,sig,
      Fobs,obs,phase] = [float(x) for x in line.split()]
  except:
     break
  data.append([H,K,L,FoSq,sig])
  if FoSq > max_intensity:
     max_intensity = FoSq

scale = 9999.99/max_intensity
outputfile = open(sys.argv[2],"w")
for [H,K,L,FoSq,sig] in data:
  outputfile.write("%4d%4d%4d%8.2f%8.2f\n"%(H,K,L,
                              FoSq*scale,sig*scale))
outputfile.close()


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