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Re: [sdpd] Diffractogramm simulation, auto cif->pattern
Dear all,
You can also simulate powder patterns with Fox - as with any other Rietvel
program as already pointed out.
And more specifically for Armel, you can now auto-generate powder patterns
from a cif file. I just added a new command line option. e.g. if you have a
cif file "mycrystal.cif" including two crystal structures, you can generate
the simulated powder patterns using:
Fox --cif2pattern 1.5406 170 50000 .1 mycrystal.cif
This will generate two files with a simulated pattern, with wavelength=1.5406
up to 170° with 5000 points and a peak width of 0.1°
The two files will be mycif.cif_000000.dat and mycif.cif_000001.dat
(use Fox.exe (with full path) instead of Fox in windows, and append several
cif files (or Fox xml files) if you want.
It still needs to be tested -it was a quick job tonight. Get it as the new
BETA/TEST version of Fox for windows from sourceforge:
http://sourceforge.net/project/showfiles.php?group_id=27546&package_id=162603
Sorry, did not update the macosx and Linux versions yet (Linux users can
update using svn though).
Note that it only generates a text/2-column file - no graphics but that can
be done trivially from the output file using e.g. python+matplotlib.
Note however that (as of this release) Fox will first load all crystal
structures in memory, then generate the powder pattern for all the valid
crystal structures it encountered. So for 100000 crystal structures in a
single cif (why ?) you'll definitely have a memory problem (and you would
have to make sure the cif data block names are different for all structures).
However if you put several cif files as input:
Fox --cif2pattern 1.5406 170 50000 .1 mycrystal1.cif mycrystal2.cif ...
Then Fox will read the files sequentially without memory issues.
Cheers,
Vincent
--
Vincent Favre-Nicolin
Université Joseph Fourier
http://v.favrenicolin.free.fr
ObjCryst & Fox : http://objcryst.sourceforge.net
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