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#ifndef _chargegroup_h
#define _chargegroup_h
#include "visibility.h"
#include "sysstuff.h"
#include "typedefs.h"

#ifdef __cplusplus
extern "C" {
#endif

GMX_LIBGMX_EXPORT
void calc_chargegroup_radii(const gmx_mtop_t *mtop, rvec *x,
                            real *rvdw1, real *rvdw2,
                            real *rcoul1, real *rcoul2);
/* This routine calculates the two largest charge group radii in x,
 * separately for VdW and Coulomb interactions.
 */

GMX_LIBGMX_EXPORT
void calc_cgcm(FILE *log, int cg0, int cg1, t_block *cgs,
               rvec pos[], rvec cg_cm[]);
/* Routine to compute centers of geometry of charge groups. No periodicity
 * is used.
 */

GMX_LIBGMX_EXPORT
void put_charge_groups_in_box (FILE *log, int cg0, int cg1,
                               int ePBC, matrix box, t_block *cgs,
                               rvec pos[],
                               rvec cg_cm[]);
/* This routine puts charge groups in the periodic box, keeping them
 * together.
 */

#ifdef __cplusplus
}
#endif

#endif  /* _chargegroup_h */
