[gmx-developers] New analysis library?

David spoel at xray.bmc.uu.se
Sun Feb 2 14:58:50 CET 2003

Dear All,

I am considering to modularize the gromacs analysis tools, that is make
a monster library that contains all functionality, and main programs
that only call a single function. This function should the contain all
the command line parameters

i.e. the main program for e.g. g_rdf would look like:

analyse_rdf(file1, file2, etc..  option1, option2 etc.)

If we have a library with clearly defined functions it will be very easy
to make a (portable) graphical frontend, using e.g Python/Tcl.

Anyone think this is a silly/useless idea? Other criticism?

I would also like to sollicit your help: it would actually be quite
simple: move all the code in a certain program to a function, and pass
all the right parameters to it.

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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