src/mdlib/gmx_qhop_db_test.c

   1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
   2  * $Id: gmx_matrix.c,v 1.4 2008/12/02 18:27:57 spoel Exp $
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  36 #ifdef HAVE_CONFIG_H
  37 #include <config.h>
  38 #endif
  39
  40 #include <stdio.h>
  41 #include <stdlib.h>
  42 #include "gmx_fatal.h"
  43 #include "macros.h"
  44 #include "gmx_qhop_db.h"
  45
  46 int main(int argc,char *argv[])
  47 {
  48   gmx_qhop_db db;
  49   char *donors[] = { "H3O+", "ACE" };
  50   char *acceptors[] = { "H2O", "GLU" };
  51   t_qhop_parameters qp;
  52   int i,j;
  53
  54   if ((db = gmx_qhop_db_read("ffoplsaa")) == NULL)
  55     gmx_fatal(FARGS,"Can not read qhop database information");
  56   if (gmx_qhop_db_write("koe.dat",db) != 1)
  57     gmx_fatal(FARGS,"Can not write qhop database information");
  58
  59   for(i=0; (i<asize(donors)); i++) {
  60     for(j=0; (j<asize(acceptors)); j++) {
  61       if (gmx_qhop_db_get_parameters(db,donors[i],acceptors[j],&qp) == 1) {
  62         printf("Found qhop parameters for donor %s and acceptor %s\n",
  63                donors[i],acceptors[j]);
  64       }
  65       else {
  66         printf("Could not find qhop parameters for donor %s and acceptor %s\n",
  67                donors[i],acceptors[j]);
  68       }
  69     }
  70   }
  71
  72   if (gmx_qhop_db_done(db) != 1)
  73     gmx_fatal(FARGS,"Error destroying qhop data");
  74
  75   return 0;
  76 }