Hi, Whoever is running the CCP14 site needs to capture these FAQ type messages & stick them into the appropriate spot in the web site for others to find later. This question (& ones like it) does come up occasionally. Bob Von Dreele
R.B. Von Dreele IPNS Division Argonne National Laboratory Argonne, IL 60439-4814 -----Original Message----- From: Jon Wright [mailto:[EMAIL PROTECTED] Sent: Wednesday, May 31, 2006 10:33 AM To: [email protected] 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()
