[gmx-developers] New analysis library created

David spoel at xray.bmc.uu.se
Tue Mar 25 22:25:52 CET 2003

Dear developers

I have just committed some changes to the analysis tools along the lines
that I layed out not so long ago.
- all g_ programs have been replace by a shell script of the same name
that calls a new program gmx-ana (e.g. gmx-ana -type rdf [ flags ] )
- in the source code of the g_ programs the main function has been
renamed to gmx_something (e.g. gmx_rdf)
- these functions are the main entry points for the new library
- the driver program gmx-ana is generated by a small perl program. If
you add a program (e.g. g_sdf) you'd rename the main in that file to
gmx_sdf, edit the Makefile.am to add your source file to the library,
edit the gmx-ana.pl file to add your function in a table, and then you
run configure and make.

The framework for the new analysis library is now in place, and one
could consider writing the driver program in another language to include
a graphics front end (Python anyone? Please adapt the perl script to
generate the appropriate Python code in that case...). The real hardcore
work still has to be done however: merging files and functionality, such
that one could analyze just one frame, rather than a whole trajectory...
Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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