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
}
/** Calculate forces.
*
* A short list, what the function is doing:
* <ol>
* <li> Initialize forces with: \ref friction_thermo_langevin (ghost forces with zero).
* <li> Calculate bonded interaction forces:<br>
* Loop all local particles (not the ghosts).
* <ul>
* <li> FENE
* <li> ANGLE (cos bend potential)
* </ul>
* <li> Calculate non-bonded short range interaction forces:<br>
* Loop all \ref IA_Neighbor::vList "verlet lists" of all \ref #cells.
* <ul>
* <li> Lennard-Jones.
* <li> Buckingham.
* <li> Real space part: Coulomb.
* <li> Ramp.
* </ul>
* <li> Calculate long range interaction forces:<br>
Uses <a href=P3M_calc_kspace_forces> P3M_calc_kspace_forces </a>
* </ol>
*/
inline 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
#ifdef COLLISION_DETECTION
prepare_collision_queue();
#endif
espressoSystemInterface.update();
// Compute the forces from the force objects
for (ActorList::iterator actor = forceActors.begin();
actor != forceActors.end(); ++actor)
(*actor)->computeForces(espressoSystemInterface);
#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();
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
#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;
#ifdef COLLISION_DETECTION
handle_collisions();
#endif
}