Hi The future xml format will be great. And no, cause I can always links my fortran codes to C routines... It's just "ugly".
Thanks for the clue in grompp.c file. :) Now that you've mentioned, why couldn't I use the .tpr files? Shouldn't it be like reading the .xtc files, written by a C written program? Cause it seems that the .tpr will have the data in a more compact and definitive way, instead of the possibility of thousands of reads due to the include files. Even so, the worst that could happen would be to use the grmacs C routines to read the .tpr file. Could you tell me which files should I look at, in this case? Thanks a lot in advance! Jones On 3/24/07, David van der Spoel <[EMAIL PROTECTED]> wrote:
Jones de Andrade wrote: > Hi David. > > I would say the .top files. .tpr are not of interest in this point, > extra and unnecessary information (at least, I expect). > > I would prefer this in fortran if possible, cause it would more easy for > me to manage. But I don't expect it exists. I have worked on a XML replacement for tpr files. In that case you would get all information that is in the top file, and you can probably use a fortran XML library to read such a file. It is not fully functional though. And do you really need fortran? > > About the gromacs C files involved: which ones should I look at? there are many, since the top is processed in quite some detail. Look into grompp.c (function new_status). > > Sorry for not making myself clear in the previous message. > > Thanks a lot in advance, > > Jones -- David. ________________________________________________________________________ David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group, Dept. of Cell and Molecular Biology, Uppsala University. Husargatan 3, Box 596, 75124 Uppsala, Sweden phone: 46 18 471 4205 fax: 46 18 511 755 [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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