force.h

Go to the documentation of this file.

/*
 * Copyright (C) 2004-2006 by David J. Hardy.  All rights reserved.
 */

#ifndef FORCE_H
#define FORCE_H

 /* provides MD type definitions and data structures */
#include "mdapi/mdtypes.h"

 /* helper classes */
#include "force/fparam.h"
#include "force/fdomain.h"
#include "force/fresult.h"
#include "force/fselect.h"

#ifdef __cplusplus
extern "C" {
#endif

#define FORCE_FAIL (-1)  
  struct Force_t;
  typedef struct Force_t Force;



/******************************************************************************
 *
 * top-level interface routines
 *
 *****************************************************************************/


  Force *force_create(ForceParam *fprm, ForceDomain *fdom, ForceSelect *fsel,
      const MD_Dvec initpos[]);


  void force_destroy(Force *);


  int force_compute(Force *, ForceResult *fres, const MD_Dvec pos[]);


  int force_update_domain(Force *, ForceDomain *fdom);



/******************************************************************************
 *
 * alternative constructor/destructor
 *
 *****************************************************************************/


  int force_initialize(Force *, ForceParam *fprm, ForceDomain *fdom,
      ForceSelect *fsel, const MD_Dvec initpos[]);


  void force_cleanup(Force *);



/******************************************************************************
 *
 * get some force data arrays
 *
 *****************************************************************************/


  const MD_Dvec *force_get_poswrap(const Force *);


  const MD_Dvec *force_get_scaled_coords(const Force *);


  int32 **force_get_excl_list(const Force *);


  int32 **force_get_scaled14_list(const Force *);



/******************************************************************************
 *
 * get domain cell values
 *
 *****************************************************************************/

  double force_get_volume(const Force *);
  const MD_Dvec *force_get_cell_center(const Force *);
  const MD_Dvec *force_get_cell_vectors(const Force *);
  const double *force_get_cell_lengths(const Force *);
  const MD_Dvec *force_get_row_transform(const Force *);
  int32 force_get_cell_boundary(const Force *);
  int32 force_get_domain_update(const Force *);



/******************************************************************************
 *
 * request and retrieve min and max scaled coordinates
 * (useful for nonperiodic systems)
 *
 *****************************************************************************/

  int force_setup_scaled_minmax(Force *);
  const MD_Dvec *force_get_scaled_minmax(const Force *);



/******************************************************************************
 *
 * request a fixed lattice and retrieve lattice spacings
 * (useful for particle pair potential interpolation of nonperiodic systems)
 *
 *****************************************************************************/

  int force_setup_lattice(Force *, int32 k1, int32 k2, int32 k3);
  const MD_Dvec *force_get_lattice_spacings(const Force *);


#ifdef __cplusplus
}
#endif

/* force object internals */
#include "force/defn.h"

/* lower-level routines */
#include "force/setup.h"
#include "force/compute.h"

#endif /* FORCE_H */

---