+++ /dev/null
-/*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
- * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
- * of the License, or (at your option) any later version.
- *
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
- *
- * For more info, check our website at http://www.gromacs.org
- *
- * And Hey:
- * GROningen Mixture of Alchemy and Childrens' Stories
- */
-#include "macros.h"
-#include "smalloc.h"
-#include "xmlio.h"
-#include "statutil.h"
-#include "tpxio.h"
-
-int main(int argc,char *argv[])
-{
- int step,natoms;
- real t,lambda;
- t_inputrec ir;
- t_topology top;
- matrix box;
- rvec *x,*v,*f;
- t_filenm fnm[] = {
- { efTPX, NULL, NULL, ffREAD },
- { efXML, "-r", NULL, ffREAD },
- { efXML, "-o", NULL, ffWRITE }
- };
-#define NFILE asize(fnm)
-
- CopyRight(stderr,argv[0]);
- parse_common_args(&argc,argv,0,NFILE,fnm,0,NULL,0,NULL,0,NULL);
-
- init_top(&top);
- if (opt2bSet("-r",NFILE,fnm))
- read_xml(opt2fn("-r",NFILE,fnm),&step,&t,&lambda,&ir,
- box,&natoms,&x,&v,&f,&top);
- else {
- t_tpxheader tpx;
-
- read_tpxheader(ftp2fn(efTPX,NFILE,fnm),&tpx,FALSE);
- snew(x,tpx.natoms);
- snew(v,tpx.natoms);
- f = NULL;
- read_tpx(ftp2fn(efTPX,NFILE,fnm),&step,&t,&lambda,&ir,
- box,&natoms,x,v,f,&top);
- }
- /*write_xml(opt2fn("-o",NFILE,fnm),step,t,lambda,&ir,box,natoms,x,v,f,&top);*/
-
- return 0;
-}
-
-
-