Example #1
0
void force_calc()
{
  // Communication step: distribute ghost positions
  cells_update_ghosts();

  // VIRTUAL_SITES pos (and vel for DPD) update for security reason !!!
#ifdef VIRTUAL_SITES
  update_mol_vel_pos();
  ghost_communicator(&cell_structure.update_ghost_pos_comm);
#endif

#if defined(VIRTUAL_SITES_RELATIVE) && defined(LB)
  // This is on a workaround stage:
  // When using virtual sites relative and LB at the same time, it is necessary
  // to reassemble the cell lists after all position updates, also of virtual
  // particles.
  if ((lattice_switch & LATTICE_LB) && cell_structure.type == CELL_STRUCTURE_DOMDEC && (!dd.use_vList) )
    cells_update_ghosts();
#endif

espressoSystemInterface.update();

#ifdef COLLISION_DETECTION
  prepare_collision_queue();
#endif

#ifdef LB_GPU
#ifdef SHANCHEN
  if (lattice_switch & LATTICE_LB_GPU && this_node == 0) lattice_boltzmann_calc_shanchen_gpu();
#endif // SHANCHEN

  // transfer_momentum_gpu check makes sure the LB fluid doesn't get updated on integrate 0
  // this_node==0 makes sure it is the master node where the gpu exists
  if (lattice_switch & LATTICE_LB_GPU && transfer_momentum_gpu && (this_node == 0) ) lb_calc_particle_lattice_ia_gpu();
#endif // LB_GPU

#ifdef ELECTROSTATICS
  if (iccp3m_initialized && iccp3m_cfg.set_flag)
    iccp3m_iteration();
#endif
  init_forces();

  for (ActorList::iterator actor = forceActors.begin();
          actor != forceActors.end(); ++actor)
  {
    (*actor)->computeForces(espressoSystemInterface);
#ifdef ROTATION
    (*actor)->computeTorques(espressoSystemInterface);
#endif
  }

  calc_long_range_forces();

  switch (cell_structure.type) {
  case CELL_STRUCTURE_LAYERED:
    layered_calculate_ia();
    break;
  case CELL_STRUCTURE_DOMDEC:
    if(dd.use_vList) {
      if (rebuild_verletlist)
        build_verlet_lists_and_calc_verlet_ia();
      else
    calculate_verlet_ia();
    }
    else
      calc_link_cell();
    break;
  case CELL_STRUCTURE_NSQUARE:
    nsq_calculate_ia();

  }

#ifdef OIF_GLOBAL_FORCES
    double area_volume[2]; //There are two global quantities that need to be evaluated: object's surface and object's volume. One can add another quantity.
	area_volume[0] = 0.0; 
	area_volume[1] = 0.0; 
    for (int i=0;i< MAX_OBJECTS_IN_FLUID;i++){
        calc_oif_global(area_volume,i);
        if (fabs(area_volume[0])<1e-100 && fabs(area_volume[1])<1e-100) break;
        add_oif_global_forces(area_volume,i);
    }
#endif
  
#ifdef IMMERSED_BOUNDARY
  // Must be done here. Forces need to be ghost-communicated
    IBM_VolumeConservation();
#endif

#ifdef LB
  if (lattice_switch & LATTICE_LB) calc_particle_lattice_ia() ;
#endif

#ifdef COMFORCE
  calc_comforce();
#endif

#ifdef METADYNAMICS
  /* Metadynamics main function */
  meta_perform();
#endif

#ifdef CUDA
  copy_forces_from_GPU();
#endif

  // VIRTUAL_SITES distribute forces
#ifdef VIRTUAL_SITES
  ghost_communicator(&cell_structure.collect_ghost_force_comm);
  init_forces_ghosts();
  distribute_mol_force();
#endif

  // Communication Step: ghost forces
  ghost_communicator(&cell_structure.collect_ghost_force_comm);

  // apply trap forces to trapped molecules
#ifdef MOLFORCES
  calc_and_apply_mol_constraints();
#endif

  // should be pretty late, since it needs to zero out the total force
#ifdef COMFIXED
  calc_comfixed();
#endif

  // mark that forces are now up-to-date
  recalc_forces = 0;

}
void force_calc()
{

  espressoSystemInterface.update();

#ifdef LB_GPU
#ifdef SHANCHEN
  if (lattice_switch & LATTICE_LB_GPU && this_node == 0) lattice_boltzmann_calc_shanchen_gpu();
#endif // SHANCHEN

  // transfer_momentum_gpu check makes sure the LB fluid doesn't get updated on integrate 0
  // this_node==0 makes sure it is the master node where the gpu exists
  if (lattice_switch & LATTICE_LB_GPU && transfer_momentum_gpu && this_node==0 ) lb_calc_particle_lattice_ia_gpu();
#endif // LB_GPU

#ifdef ELECTROSTATICS
  if (iccp3m_initialized && iccp3m_cfg.set_flag)
    iccp3m_iteration();
  else
#endif
    init_forces();

  switch (cell_structure.type) {
  case CELL_STRUCTURE_LAYERED:
    layered_calculate_ia();
    break;
  case CELL_STRUCTURE_DOMDEC:
    if(dd.use_vList) {
      if (rebuild_verletlist)
	build_verlet_lists_and_calc_verlet_ia();
      else
	calculate_verlet_ia();
    }
    else
      calc_link_cell();
    break;
  case CELL_STRUCTURE_NSQUARE:
    nsq_calculate_ia();
    
  }

#ifdef VOLUME_FORCE
	double volume=0.;
	
	for (int i=0;i< MAX_OBJECTS_IN_FLUID;i++){
		calc_volume(&volume,i);
		if (volume<1e-100) break;
		add_volume_force(volume,i);	
	}
#endif	

#ifdef AREA_FORCE_GLOBAL
	double area=0.;

	for (int i=0;i< MAX_OBJECTS_IN_FLUID;i++){
		calc_area_global(&area,i);
		if (area<1e-100) break;
		add_area_global_force(area,i);
	}
#endif	

  calc_long_range_forces();

#ifdef LB
  if (lattice_switch & LATTICE_LB) calc_particle_lattice_ia() ;
#endif

#ifdef COMFORCE
  calc_comforce();
#endif

#ifdef METADYNAMICS
  /* Metadynamics main function */
  meta_perform();
#endif

#if defined(LB_GPU) || (defined(ELECTROSTATICS) && defined(CUDA))
  copy_forces_from_GPU();
#endif

}