src/contrib/testxml.c

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
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  34  */
  35 #include "macros.h"
  36 #include "gromacs/utility/smalloc.h"
  37 #include "xmlio.h"
  38 #include "gromacs/commandline/pargs.h"
  39 #include "gromacs/fileio/tpxio.h"
  40
  41 int cmain(int argc,char *argv[])
  42 {
  43   int        step,natoms;
  44   real       t,lambda;
  45   t_inputrec ir;
  46   t_topology top;
  47   matrix     box;
  48   rvec       *x,*v,*f;
  49   t_filenm fnm[] = {
  50     { efTPX, NULL, NULL, ffREAD  },
  51     { efXML, "-r", NULL, ffREAD  },
  52     { efXML, "-o", NULL, ffWRITE }
  53   };
  54 #define NFILE asize(fnm)
  55
  56   CopyRight(stderr,argv[0]);
  57   parse_common_args(&argc,argv,0,NFILE,fnm,0,NULL,0,NULL,0,NULL);
  58
  59   init_top(&top);
  60   if (opt2bSet("-r",NFILE,fnm))
  61     read_xml(opt2fn("-r",NFILE,fnm),&step,&t,&lambda,&ir,
  62              box,&natoms,&x,&v,&f,&top);
  63   else {
  64     t_tpxheader tpx;
  65
  66     read_tpxheader(ftp2fn(efTPX,NFILE,fnm),&tpx,FALSE);
  67     snew(x,tpx.natoms);
  68     snew(v,tpx.natoms);
  69     f = NULL;
  70     read_tpx(ftp2fn(efTPX,NFILE,fnm),&step,&t,&lambda,&ir,
  71              box,&natoms,x,v,f,&top);
  72   }
  73   /*write_xml(opt2fn("-o",NFILE,fnm),step,t,lambda,&ir,box,natoms,x,v,f,&top);*/
  74
  75   return 0;
  76 }
  77
  78
  79