src/mdlib/gmx_qhop_db_test.c

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  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 #include <stdio.h>
  40 #include <stdlib.h>
  41 #include "gmx_fatal.h"
  42 #include "macros.h"
  43 #include "gmx_qhop_db.h"
  44
  45 int main(int argc,char *argv[])
  46 {
  47   gmx_qhop_db db;
  48   char *donors[] = { "H3O+", "ACE" };
  49   char *acceptors[] = { "H2O", "GLU" };
  50   t_qhop_parameters qp;
  51   int i,j;
  52
  53   if ((db = gmx_qhop_db_read("ffoplsaa")) == NULL)
  54     gmx_fatal(FARGS,"Can not read qhop database information");
  55   if (gmx_qhop_db_write("koe.dat",db) != 1)
  56     gmx_fatal(FARGS,"Can not write qhop database information");
  57
  58   for(i=0; (i<asize(donors)); i++) {
  59     for(j=0; (j<asize(acceptors)); j++) {
  60       if (gmx_qhop_db_get_parameters(db,donors[i],acceptors[j],&qp) == 1) {
  61         printf("Found qhop parameters for donor %s and acceptor %s\n",
  62                donors[i],acceptors[j]);
  63       }
  64       else {
  65         printf("Could not find qhop parameters for donor %s and acceptor %s\n",
  66                donors[i],acceptors[j]);
  67       }
  68     }
  69   }
  70
  71   if (gmx_qhop_db_done(db) != 1)
  72     gmx_fatal(FARGS,"Error destroying qhop data");
  73
  74   return 0;
  75 }