/*
 * pdata.h
 *
 * Summary:  Force field parameter database, associating atom names with 
 *           MD API parameter types.
 *
 * Author:  David Hardy
 */

#ifndef H_PDATA
#define H_PDATA

#include "mdtypes.h"
#include "ihash.h"
#include "param.h"

#ifdef __cplusplus
extern "C" {
#endif

#define  PDATA_ERR_NOTFOUND   -1

typedef struct Pdata_Tag {
  Ihash table;
  char **key;
  int key_len;
  int key_num;
  Pbuf *pbuf;
  int status;
} Pdata;

/*
 * Call to initialize the database.
 * Pdata object should already be allocated.
 *
 * Returns 0 on success, negative error code on failure.
 */
int pdata_init(Pdata *, Pbuf *pbuf);

/*
 * Examine and clear status flag.
 */
int pdata_status(Pdata *);
void pdata_clear_status(Pdata *);

/*
 * Add a bond to the database that is identified by the string.  For 
 * dihedrals and impropers, an array of length m is passed in to handle  
 * multiplicities greater than one.
 *
 * Returns 0 on success, negative error code on failure.
 */
int pdata_add_atom(Pdata *, MD_Atom_Param *x, const char *);

int pdata_add_bond(Pdata *, MD_Bond_Param *x, const char *, const char *);

int pdata_add_angle(Pdata *, MD_Angle_Param *x,
    const char *, const char *, const char *);

int pdata_add_dihed(Pdata *, MD_Dihed_Param *x,
    const char *, const char *, const char *, const char *);

int pdata_add_impr (Pdata *, MD_Impr_Param *x,
    const char *, const char *, const char *, const char *);

int pdata_add_nbfix(Pdata *, MD_Nbfix_Param *x,
    const char *, const char *);

/*
 * Find the index for a particular bond type based on the 
 * atom names for the bond that was used when adding the element.
 *
 * Returns the index if found or negative error code if not found.
 */
int pdata_find_atom (Pdata *, const char *);

int pdata_find_bond (Pdata *, const char *, const char *);

int pdata_find_angle(Pdata *, const char *, const char *, const char *);

int pdata_find_dihed(Pdata *, 
    const char *, const char *, const char *, const char *);

int pdata_find_impr (Pdata *, 
    const char *, const char *, const char *, const char *);

int pdata_find_nbfix(Pdata *, const char *, const char *);

/*
 * Destroy the database by clearing the contents.
 */
void pdata_destroy(Pdata *);

#ifdef __cplusplus
}
#endif

#endif /* H_PDATA */