Hi Chris,
Have a look at the template.c program in share/template.
In most cases it's a bad idea to use the XTC routines directly, since
they will (obviously) only work for XTC files. Gromacs provides high-
level routines that can read/write any type of trajectory or
coordinates, with or without velocities. If you use those your code
will be more useful :-)
Cheers,
Erik
On Mar 27, 2006, at 11:32 PM, [EMAIL PROTECTED] wrote:
I am trying to manipulate my XTC trajectory using a C program. I am
having
difficulty getting open_xtc() to work. Specifically, fxtc=open_xtc
(args[1],"r")
returns 0 (mentioned as an error in the online manual).
I am using gromacs-3.3 on intel linux.
I have attached my code.
I compile with:
gcc -o xtc_getmaxd xtc_getmaxd.c -I/home/cneale/gromacs-3.3/exec/
include/gromacs
-L/home/cneale/gromacs-3.3/exec/lib -lgmx -lm
#include <stdio.h>
#include <stdlib.h>
#include "/home/cneale/gromacs-3.3/include/xtcio.h"
int main(int argn, char *args[]){
int natoms,step,k,fxtc;
real time,prec;
matrix box;
rvec **x;
bool bOK;
int k;
if (argn!=2){
exit(1);
}
if((fxtc=open_xtc(args[1],"r"))!=1){
printf("error (main): unable to open xtc file %s for reading
\n",args[1]);
printf(" open_xtc() returned %d\n",fxtc);
exit(1);
}
k=read_first_xtc(fxtc,&natoms,&step,&time,box,x,&prec,&bOK);
if(k!=1){
printf("error (main): read_first_xtc() returned error value (%d)
\n",k);
close_xtc(fxtc);
exit(1);
}
close_xtc(fxtc);
}
************************
I have also tried with the following includes:
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "typedefs.h"
#include "xdrf.h"
#include "gmxfio.h"
#include "xtcio.h"
#include "smalloc.h"
#include "vec.h"
#include "futil.h"
#include "fatal.h"
Thanks,
Chris Neale.
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