Bob,
Shelx's (3I4,2F8.2) for h,k,l,FoSq,sig is straightforward to do in
fortran but needs a custom number format in excel? Some people are able
to type:
awk "{printf(\"%4d%4d%4d%8.2f%8.2f\n\",$1,$2,$3,$8/100,$9/100)}" <
test.rfl > test.hkl
...and then delete the first and last line from the hkl file - but such
beings generally don't need help - hence the script ;-)
Best,
Jon
ps: Sadly my mail program appears to have corrupted the indentation, so
here another attempt at sharing that python script is below. The awk
version above should survive transmission but you have to fiddle about
with the factor of 100 manually.
=============================================================
#!/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()
