Jones, > > 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.
In my group, we use a Makefile to link C routines with Fortran. So it's neat. Also while doing the analysis, we call C routines from Fortran and read all data from binary *.tpr, *.trr, *.xtc files. You have to worry about some stuff like converting C strings to Fortran strings and that C numbering starts from 0 while Fortran numbering starts from 1 etc. and also what Libraries, C flags, Fortran Flags to use. I think reading data from *.tpr files makes life easier than reading it from *.top file specially when you are reading shuffled trajectories obtained from simulations run in parallel. Mail me in case you need the Makefile and other details.. -Ashish -- Ashish Gupta, Graduate Student, Chemical Engg., University of Florida, Gainesville FL 32611 _______________________________________________ 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