C++ (Cpp) calculate_link_cell_energies示例

示例#1

文件： energy.c 项目： andmi/espresso

void energy_calc(double *result)
{
  if (!check_obs_calc_initialized())
    return;

  init_energies(&energy);

  on_observable_calc();
  
  switch (cell_structure.type) {
  case CELL_STRUCTURE_LAYERED:
    layered_calculate_energies();
    break;
  case CELL_STRUCTURE_DOMDEC: 
    if(dd.use_vList) {
      if (rebuild_verletlist)  
	build_verlet_lists();
      calculate_verlet_energies();
    }
    else
      calculate_link_cell_energies();
    break;
  case CELL_STRUCTURE_NSQUARE:
    nsq_calculate_energies();
  }
  /* rescale kinetic energy */
  energy.data.e[0] /= (2.0*time_step*time_step);

  calc_long_range_energies();
  
  /* gather data */
  MPI_Reduce(energy.data.e, result, energy.data.n, MPI_DOUBLE, MPI_SUM, 0, comm_cart);
}

示例#2

文件： energy.cpp 项目： Varvara08/myrepo

void energy_calc(double *result)
{
  if (!interactions_sanity_checks())
    return;

  init_energies(&energy);

#ifdef CUDA
  clear_energy_on_GPU();
#endif

  espressoSystemInterface.update();

  // Compute the energies from the energyActors
  for (ActorList::iterator actor= energyActors.begin();
      actor != energyActors.end(); ++actor)
    (*actor)->computeEnergy(espressoSystemInterface);

  on_observable_calc();
  
  switch (cell_structure.type) {
  case CELL_STRUCTURE_LAYERED:
    layered_calculate_energies();
    break;
  case CELL_STRUCTURE_DOMDEC: 
    if(dd.use_vList) {
      if (rebuild_verletlist)  
	build_verlet_lists();
      calculate_verlet_energies();
    }
    else
      calculate_link_cell_energies();
    break;
  case CELL_STRUCTURE_NSQUARE:
    nsq_calculate_energies();
  }
  /* rescale kinetic energy */
  energy.data.e[0] /= (2.0*time_step*time_step);

  calc_long_range_energies();

#ifdef CUDA
  copy_energy_from_GPU();
#endif
  
  /* gather data */
  MPI_Reduce(energy.data.e, result, energy.data.n, MPI_DOUBLE, MPI_SUM, 0, comm_cart);

  if (n_external_potentials > 0) {
    double* energies = (double*) malloc(n_external_potentials*sizeof(double));
    for (int i=0; i<n_external_potentials; i++) {
      energies[i]=external_potentials[i].energy;
    }
    double* energies_sum =  (double*) malloc(n_external_potentials*sizeof(double)); 
    MPI_Reduce(energies, energies_sum, n_external_potentials, MPI_DOUBLE, MPI_SUM, 0, comm_cart); 
    for (int i=0; i<n_external_potentials; i++) {
      external_potentials[i].energy=energies_sum[i];
    }
    free(energies);
    free(energies_sum);
  }

}