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CCP14
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
[email protected]
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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