Re: [gmx-users] using fortran for xtc files

2007-03-25 Thread Ashish Gupta
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, writt

Re: [gmx-users] using fortran for xtc files

2007-03-25 Thread Yang Ye
This is what I wrote last year about work flow in using XTC. http://www.gromacs.org/pipermail/gmx-developers/2006-August/001731.html David van der Spoel wrote: Jones de Andrade wrote: Hi The future xml format will be great. And no, cause I can always links my fortran codes to C routines...

Re: [gmx-users] using fortran for xtc files

2007-03-25 Thread David van der Spoel
Jones de Andrade wrote: 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 f

Re: [gmx-users] using fortran for xtc files

2007-03-24 Thread Jones de Andrade
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

Re: [gmx-users] using fortran for xtc files

2007-03-24 Thread David van der Spoel
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

Re: [gmx-users] using fortran for xtc files

2007-03-24 Thread Jones de Andrade
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. About the gromacs C files involved: which on

Re: [gmx-users] using fortran for xtc files

2007-03-24 Thread David van der Spoel
Jones de Andrade wrote: Hi all! About the "same" subject... Does anybody ever tried to read the topology files from gromacs within fortran? top or tpr? The latter is out of the question I'd say. I would accept some C routines for this if necessary... :) these are in the code of course, bu

Re: [gmx-users] using fortran for xtc files

2007-03-24 Thread Jones de Andrade
Hi all! About the "same" subject... Does anybody ever tried to read the topology files from gromacs within fortran? I would accept some C routines for this if necessary... :) Thanks a lot, Jones On 3/24/07, Tsjerk Wassenaar <[EMAIL PROTECTED]> wrote: Hi Gurpreet, Try to get your hands on t

Re: [gmx-users] using fortran for xtc files

2007-03-24 Thread Tsjerk Wassenaar
Hi Gurpreet, Try to get your hands on the original CONCOORD source code (http://www.mpibpc.gwdg.de/groups/de_groot/concoord/ ; version 1.2 will do). It is written in fortran, and includes the routines to read and write xtc files. Best, Tsjerk On 3/24/07, singh <[EMAIL PROTECTED]> wrote: D

[gmx-users] using fortran for xtc files

2007-03-24 Thread singh
Dear Gromacs users, I am trying to read and write xtc files in fortran . Firstly, I couldn't find the file in source directory $(GMXHOME)/src/gmxlib/testxtcf.f in gromacs-3.3.1 as mentioned on http://www.gromacs.org/documentation/reference_3.3/online/xtc.html. Even if i copy the code and compi