[gmx-developers] New analysis library?

David spoel at xray.bmc.uu.se
Sun Feb 2 21:16:02 CET 2003

On Sun, 2003-02-02 at 21:31, Erik Lindahl wrote:
> One idea I've been thinking of is to use some sort of callback function
> for logging and other output. I.e., when you call a program you also 
> provide
> a function which will be called to write the output. This way it is 
> easy to
> have everything in windows and avoid the command line completely.
Like a built in xmgrace you mean?

> The separation between gmxlib and mdlib is also somewhat artifical 
> right now -
> both of them depend on the other. Why don't we reorganize things into 
> two
> libraries:
> 1. libgmx.so - "core" simulation, I/O & manipulation routines that we 
> expect to
>      use in lots of programs.
> 2. libgmxutil.so (or whatever name you want) - all routines used for 
> viewers,
>      analysis tools, etc.
Sounds good.
How about organizing stuff in four directories


Obviously the distinction is not always clear. Should e.g. trjconv be in
kernel or analysis?

On the other hand one could also consider making more modules, and
forcing them to be more or less independent, as we discussed before;
e.g. having a libneighborseaurch, libforces, libpme, etc. 
The problem here is that neighoursearching can call the force routines
etc., but somewhat more transparent coding could be advantageous for new
development as well... (Or a programmers manual? Brrr....)

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

More information about the gromacs.org_gmx-developers mailing list