#include "pdb.h"


extern int first_water_type ;
extern int second_water_type ;

void mark_as_rejected(atom_record *atom,atom_record ** neibours , int count)
{
  int ii ;

  for(ii = 0 ; ii < count; ii++)
    SWITCH_ON(neibours[ii],REJECTED_ATOM) ;
}

void reject_neibours(atom_record *atom, int *what, int index)
{
  switch (*what)
    {
    case 1 : if (!WATER_ATOM_P(atom) ) return ; break;
    case 2 : if (atom->atomtype != RECORD_HETATM) return ; break ;
    case 3 : if (!WATER_ATOM_P(atom) && ! metal_atom_p(atom)) return ; break;
    case 4 : if ( ! metal_atom_p(atom)) return ; break;
    case 0 : return ;
    }
  call_with_neibours(atom,mark_as_rejected,CWN_ALL_ATOMS) ;
}
void reject_touching_atoms(file_records *file, double distance, int all)
{
  double oldd = distance_check ;
  distance_check = distance ;
  setup_neibouring_cube(file,distance) ;
  traverse_file_atom_records(file, reject_neibours, &all);
  distance_check = oldd ;
}



int metal_atom_p(atom_record * atom)
{
  char *name = atom->name;
  return (atom->atomtype == RECORD_HETATM 
      && ((name[0] == 'C' && name[1] == 'A' &&name[2] == ' ') ||
	  (name[0] == 'C' && name[1] == 'U') ||
	  (name[0] == 'Z' && name[1] == 'N') ||
	  (name[0] == 'H' && name[1] == 'G') ||
	  (name[0] == 'F' && name[1] == 'E') ||
	  (name[0] == 'N' && name[1] == 'A') ||
	  (name[0] == 'K') )) ;
}