[gmx-users] using fortran for xtc files

[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, but you basically have to link to the 
gromacs library.

> 
> Thanks a lot,
> 
> Jones
> 
> On 3/24/07, *Tsjerk Wassenaar* <tsjerkw at gmail.com 
> <mailto:tsjerkw at gmail.com>> wrote:
> 
>     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 <singh at biophysik.chemie.uni-dortmund.de
>     <mailto:singh at biophysik.chemie.uni-dortmund.de>> wrote:
>      >
>      >
>      >
>      >
>      > 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 compile it using the linker options
>     mentioned on
>      > the page, I get the following error
>      >
>      >
>      >
>      > In file test.f:12
>      >
>      > 10   call readxtc(xd,natoms,step,time,box,x,prec,ret)
>      >
>      >   1
>      >
>      > Warning: Label 10 at (1) defined but not used
>      >
>      > /usr/bin/ld: cannot find -lxtcf
>      >
>      > collect2: ld returned 1 exit status
>      >
>      > make: *** [test] Error 1
>      >
>      >
>      >
>      > Any help is appreciated.
>      >
>      >
>      >
>      > With Regards,
>      >
>      > Gurpreet Singh
>      >
>      >
>      >
>      > -------------------------------------------------
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> 
>     --
>     Tsjerk A. Wassenaar, Ph.D.
>     Junior UD (post-doc)
>     Biomolecular NMR, Bijvoet Center
>     Utrecht University
>     Padualaan 8
>     3584 CH Utrecht
>     The Netherlands
>     P: +31-30-2539931
>     F: +31-30-2537623
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-- 
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
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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