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#ifndef GMX_TOPOLOGY_ATOMPROP_H
#define GMX_TOPOLOGY_ATOMPROP_H

#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"

/* Abstract type for the atom property database */
typedef struct gmx_atomprop *gmx_atomprop_t;

enum {
    epropMass, epropVDW, epropDGsol, epropElectroneg, epropElement,
    epropNR
};

gmx_atomprop_t gmx_atomprop_init();
/* Initializes and returns the atom properties struct */

void gmx_atomprop_destroy(gmx_atomprop_t aps);
/* Get rid of memory after use */

char *gmx_atomprop_element(gmx_atomprop_t aps, int atomnumber);

int gmx_atomprop_atomnumber(gmx_atomprop_t aps, const char *element);

gmx_bool gmx_atomprop_query(gmx_atomprop_t aps,
                            int eprop, const char *resnm, const char *atomnm,
                            real *value);
/* Extract a value from the database. Returns TRUE on succes,
 * FALSE otherwise. In the latter case, value is a deafult value.
 * The first time this function is called for this property
 * the database will be read.
 */

#endif
