/*
 * topoxp.h
 *
 * Summary:  Reader for XPLOR topology files (PSF).
 *
 * Author:  David Hardy
 */

#ifndef H_TOPOXP
#define H_TOPOXP

#include <stdio.h>
#include "topo.h"
#include "pdata.h"

#ifdef __cplusplus
extern "C" {
#endif

typedef struct Topoxp_Tag {
  char *atomstring;  /* contains name of each type of atom */
  int *atomid;       /* contains index into atom param array for each */
                     /*   distinct atom -- unfortunately we need this */
                     /*   due to a deficiency in the file design      */

                     /* non-bonded exclusions are pairs of atoms that */
                     /*   are stored in Yale sparse matrix manner     */
  int *excl_list;    /* array of one element in pair -- must be read  */
                     /*   in first in its entirity                    */
                     /* then we read in a list of indices into above  */
                     /*   array that is size of system, one per atom  */
  int excl_start;    /* preceding excl_list index */
  int excl_end;      /* next excl_list index */
  int excl_atom;     /* which atom (index) we are on */

  int natom;         /* keep a count of number read so far */
  int nbond;
  int nangle;
  int ndihed;
  int nimpr;
  int nexcl;

  Tbuf *tbuf;
  Pdata *pdata;
  FILE *f;
  int state;
  int status;
} Topoxp;

int topoxp_init(Topoxp *, Tbuf *, Pdata *, FILE *);
int topoxp_read(Topoxp *);
int topoxp_status(Topoxp *);
void topoxp_clear_status(Topoxp *);
void topoxp_destroy(Topoxp *);

#ifdef __cplusplus
}
#endif

#endif /* H_TOPOXP */