In article <4llhi0$fd5 at news.iastate.edu>, brad at helix0.chem.iastate.edu (Brad Poland) writes:
|> Todd Charles Wood (tcw3r at avery.med.Virginia.EDU) wrote:
|> : I am looking for a program that can read in a reflection file
|> : in X-PLOR format and output a mtz file. Any suggestions?
|>|> : Todd Wood
|> : tcw3r at virginia.edu|>|>|> Use f2mtz the CCP4 package with format statement:
|>|> FORMAT '(5X,F4.0,F4.0,F4.0,7X,F7.2,8X,F7.2)'
|> LABOUT H K L FP SIGFP
|> CTYPOUT H H H F Q
|>|> if you have just F's and SigF'. It is strange, but the indices have to be
|> read in as floating point numbers. I don't know why, but it won't work if you
|> try to read them in as integers. I have mailed you a copy of my script. Good luck.
|>|> brad
As everyone says, use F2MTZ. A couple of small points..
1) No, you can't use an I format specifier, but integers can be read
in no problem as e.g. F4.0
2) In reply to Dave's comment on removing column labels such as
"SIGMA=": judicious use of e.g. 7X format specifier should solve
that problem.
These are both shown in the above example FORMAT.
$CEXAM/unix/runnable/mtz2various.sh + f2mtz.sh distributed with
the CCP4 suite give an explicit X-PLOR example.
Martyn
