xplor to mtz

M.D. Winn mdw at dlpx1.dl.ac.uk
Thu Apr 25 03:48:43 EST 1996


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



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