C++ (Cpp) mpi_ljangle_cap_forcesの例

コード例 #1

ファイル: ljangle.c プロジェクト: steinlet/espresso

/** set the force cap for the directional LJ interaction.
    @param ljangleforcecap the maximal force, 0 to disable, -1 for individual cutoff
    for each of the interactions.
*/
int ljangleforcecap_set_params(double ljangleforcecap)
{
  if (ljangle_force_cap != -1.0)
    mpi_ljangle_cap_forces(ljangle_force_cap);
   
  return ES_OK;
}

コード例 #2

ファイル: ljangle.c プロジェクト: roehm/cython

int ljangle_set_params(int part_type_a, int part_type_b,
				double eps, double sig, double cut,
				int b1p, int b1n, int b2p, int b2n,
				double cap_radius, double z0, double dz, 
				double kappa, double epsprime)
{
  IA_parameters *data, *data_sym;

  make_particle_type_exist(part_type_a);
  make_particle_type_exist(part_type_b);
    
  data     = get_ia_param(part_type_a, part_type_b);
  data_sym = get_ia_param(part_type_b, part_type_a);

  if (!data || !data_sym) {
    return TCL_ERROR;
  }

  /* LJ_ANGLE should be symmetrically */
  data->LJANGLE_eps         = data_sym->LJANGLE_eps         = eps;
  data->LJANGLE_sig         = data_sym->LJANGLE_sig         = sig;
  data->LJANGLE_cut         = data_sym->LJANGLE_cut         = cut;
  data->LJANGLE_bonded1pos  = data_sym->LJANGLE_bonded1pos  = b1p;
  data->LJANGLE_bonded1neg  = data_sym->LJANGLE_bonded1neg  = b1n;
  data->LJANGLE_bonded2pos  = data_sym->LJANGLE_bonded2pos  = b2p;
  data->LJANGLE_bonded2neg  = data_sym->LJANGLE_bonded2neg  = b2n;
  
  data->LJANGLE_bonded1type     =   data_sym->LJANGLE_bonded1type = part_type_a;

  if (cap_radius > 0) {
    data->LJANGLE_capradius = cap_radius;
    data_sym->LJANGLE_capradius = cap_radius;
  }

  if (dz > 0.) {
    data->LJANGLE_z0       = data_sym->LJANGLE_z0       = z0;
    data->LJANGLE_dz       = data_sym->LJANGLE_dz       = dz;
    data->LJANGLE_kappa    = data_sym->LJANGLE_kappa    = kappa;
    data->LJANGLE_epsprime = data_sym->LJANGLE_epsprime = epsprime;
  }

  /* broadcast interaction parameters */
  mpi_bcast_ia_params(part_type_a, part_type_b);
  mpi_bcast_ia_params(part_type_b, part_type_a);

  if (ljangle_force_cap != -1.0)
    mpi_ljangle_cap_forces(ljangle_force_cap);
    
  return TCL_OK;
}

コード例 #3

ファイル: ljangle.c プロジェクト: steinlet/espresso

int ljangle_set_params(int part_type_a, int part_type_b,
				double eps, double sig, double cut,
				int b1p, int b1n, int b2p, int b2n,
				double cap_radius, double z0, double dz, 
				double kappa, double epsprime)
{
  IA_parameters *data = get_ia_param_safe(part_type_a, part_type_b);

  if (!data) return ES_ERROR;

  data->LJANGLE_eps         = eps;
  data->LJANGLE_sig         = sig;
  data->LJANGLE_cut         = cut;
  data->LJANGLE_bonded1pos  = b1p;
  data->LJANGLE_bonded1neg  = b1n;
  data->LJANGLE_bonded2pos  = b2p;
  data->LJANGLE_bonded2neg  = b2n;
  
  data->LJANGLE_bonded1type = part_type_a;

  if (cap_radius > 0) {
    data->LJANGLE_capradius = cap_radius;
  }

  if (dz > 0.) {
    data->LJANGLE_z0       = z0;
    data->LJANGLE_dz       = dz;
    data->LJANGLE_kappa    = kappa;
    data->LJANGLE_epsprime = epsprime;
  }

  /* broadcast interaction parameters */
  mpi_bcast_ia_params(part_type_a, part_type_b);

  if (ljangle_force_cap != -1.0)
    mpi_ljangle_cap_forces(ljangle_force_cap);
    
  return ES_OK;
}