[gmx-developers] Gromacs debugging and making a tools library

David van der Spoel spoel at xray.bmc.uu.se
Fri Aug 2 22:14:19 CEST 2002

On Fri, 2 Aug 2002, Marc Baaden wrote:

>two unrelated questions, first about Gromacs and debugging. How do
>you properly compile the whole Gromacs tree for debugging ? Should
>you give an option to configure, or just do
>make -CFLAGS=" -g -Wall "  ?
make CFLAGS="-g -Wall"

>also, where does the -DDEBUG flag need to be defined. Is it as CPPFLAGS, .. ?
You can add it in the CFLAGS as well.

>The second question concerns the gromacs tools/analysis programs. Is
>it (easily) possible to build a library with all the subroutines that
>are used in those programs ? At the moment I usually copy the source
>file and then make my modifications, which is often only adding another
>subroutine. So a lot of things are double.
>I also (dirtily) link in object files from the gromacs tree, which I
>would rather not. So a library seems a nice option.
I'm thinking of combining things in a library and than do the control bit
in python. This makes it much easier to modify and test small things,
especially for less experienced programmers. I haven't done anything,
because of lack of time though...

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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