Hi,
I response to some recent requests for programs that extract the fit to
the powder pattern produced by GSAS, I thought I'd make available the
program that I wrote to do just that. It's called PATE and Lachlan has
kindly let me use some of his web space where you can find the PC
executable and the source code (in C).
http://www.ccp14.ac.uk/ccp/web-mirrors/scott-belmonte-software/
The program takes the *.P01 and *.R01 files produced by GSAS (containing
the pattern data and reflection data, respectively) and produces two ASCII
files (*.pat and *.ref) suitable for reading into plotting packages.
The *.pat file is four column ASCII: angle, observed intensity, calculated
intensity and difference.
The *.ref file is two column ASCII: the two-theta position of the tick
marks and the phase number of the phase from which the tick mark comes.
Just a couple of remarks:
(1) The *.R01 file is called *.REF01 in Unix GSAS so the file will have to
be copied to *.R01 before you run PATE. Alternatively, you could change
the source code to open *.REF01 instead and recompile.
(2) Both *.P01 and *.R01 are binary files and are not portable between
systems with different endianess. So you may get incorrect results if you
try to use PATE on one machine to decode files from GSAS run on another.
I hope some of you will find it useful.
Scott.
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Scott A. Belmonte e-mail: [EMAIL PROTECTED]
University of Edinburgh Tel: 01925 603639
Room C18A Fax: 01925 603124
Daresbury Laboratory, Daresbury
Warrington
WA4 4AD
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