예제 #1
0
void print_resall(FILE *out, int nrtp, t_restp rtp[],
		  gpp_atomtype_t atype)
{
  int i,bt;

  if (nrtp == 0) {
    return;
  }

  /* print all the ebtsNR type numbers */
  fprintf(out,"[ bondedtypes ]\n");
  fprintf(out,"; bonds  angles  dihedrals  impropers all_dihedrals nr_exclusions  HH14  remove_dih\n");
  fprintf(out," %5d  %6d  %9d  %9d  %14d  %14d %14d %14d\n\n",
	  rtp[0].rb[0].type,
	  rtp[0].rb[1].type,
	  rtp[0].rb[2].type,
	  rtp[0].rb[3].type,
	  rtp[0].bAlldih,rtp[0].nrexcl,rtp[0].HH14,rtp[0].bRemoveDih);

  for(i=0; i<nrtp; i++) {
    if (rtp[i].natom > 0) {
      print_resatoms(out,atype,&rtp[i]);
      for(bt=0; bt<ebtsNR; bt++)
	print_resbondeds(out,bt,&rtp[i]);
    }
  }
}
예제 #2
0
void print_resall(FILE *out, int nrtp, t_restp rtp[],
		  gpp_atomtype_t atype)
{
  int i,bt;

  if (nrtp == 0) {
    return;
  }

  print_resall_header(out, rtp);

  for(i=0; i<nrtp; i++) {
    if (rtp[i].natom > 0) {
      print_resatoms(out,atype,&rtp[i]);
      for(bt=0; bt<ebtsNR; bt++)
	print_resbondeds(out,bt,&rtp[i]);
    }
  }
}