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Re: [sdpd] Compilation of diffraction data file formats
Hi,
> How is their format compare to the one used by Vincent
> FAVRE-NICOLIN and Radovan CERNY in FOX?
> Will there be common ground for data/results
> inter-exchanging amoung programs in XML style?(ie.
> solution, refinement, plotting and visualization programs)
Both formats are based on xml so that parsing the information follows
the same principles (and is therefore easy). But otherwise there is no
compatibility, which is expected. They have (apparently) a very
thorough description of any data _experiment_, but not structure or
refinement information.
The xml files in ObjCryst++/Fox are somewhat different, because (1) I
do not aim to be thorough (e.g. I don't care the experiment uses Soller
Slits) but only to have enough information to work on structure
solutions, and (2) because I need to store information in the xml file
about algorithm, crystal structure, parameters limits, etc... In other
words, our xml format is an internal format and was not intended for
more (I do not even provide my xml schema).
The only 'standard' format so far is cif, but unfortunately not
derived from xml (xml was introduced too recently). The best we should
do is provide programs which transform from xml format(s) to cif. I had
tried to export the crystal structure to cif some time ago but as there
is no minimum requirement in cif (i.e. what fields are actually
mandatory to make a usable cif file ?), I gave up... Export to CIF is
still on the todo list for Fox/ObjCryst++...
Otherwise, I really welcome xml-based formatting of data, that'll be
an improvement over fixed-formatting.
Vincent
--
Vincent Favre-Nicolin
Université Joseph Fourier - Grenoble, France
http://v.favrenicolin.free.fr
ObjCryst & Fox : http://objcryst.sourceforge.net
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