src/mdlib/gmx_qhop_db_test.c

   1 #include <stdio.h>
   2 #include <stdlib.h>
   3 #include "gmx_fatal.h"
   4 #include "macros.h"
   5 #include "gmx_qhop_db.h"
   6
   7 int main(int argc,char *argv[])
   8 {
   9   gmx_qhop_db db;
  10   char *donors[] = { "H3O+", "ACE" };
  11   char *acceptors[] = { "H2O", "GLU" };
  12   t_qhop_parameters qp;
  13   int i,j;
  14
  15   if ((db = gmx_qhop_db_read("ffoplsaa")) == NULL)
  16     gmx_fatal(FARGS,"Can not read qhop database information");
  17   if (gmx_qhop_db_write("koe.dat",db) != 1)
  18     gmx_fatal(FARGS,"Can not write qhop database information");
  19
  20   for(i=0; (i<asize(donors)); i++) {
  21     for(j=0; (j<asize(acceptors)); j++) {
  22       if (gmx_qhop_db_get_parameters(db,donors[i],acceptors[j],&qp) == 1) {
  23         printf("Found qhop parameters for donor %s and acceptor %s\n",
  24                donors[i],acceptors[j]);
  25       }
  26       else {
  27         printf("Could not find qhop parameters for donor %s and acceptor %s\n",
  28                donors[i],acceptors[j]);
  29       }
  30     }
  31   }
  32
  33   if (gmx_qhop_db_done(db) != 1)
  34     gmx_fatal(FARGS,"Error destroying qhop data");
  35
  36   return 0;
  37 }