void on_cell_structure_change()
{
EVENT_TRACE(fprintf(stderr, "%d: on_cell_structure_change\n", this_node));
/* Now give methods a chance to react to the change in cell
structure. Most ES methods need to reinitialize, as they depend
on skin, node grid and so on. Only for a change in box length we
have separate, faster methods, as this might happend frequently
in a NpT simulation. */
#ifdef ELECTROSTATICS
switch (coulomb.method) {
case COULOMB_DH:
break;
#ifdef P3M
case COULOMB_ELC_P3M:
ELC_init();
// fall through
case COULOMB_P3M:
p3m_init();
break;
#endif
case COULOMB_MMM1D:
MMM1D_init();
break;
case COULOMB_MMM2D:
MMM2D_init();
break;
case COULOMB_MAGGS:
maggs_init();
/* Maggs electrostatics needs ghost velocities */
on_ghost_flags_change();
break;
default:
break;
}
#endif /* ifdef ELECTROSTATICS */
#ifdef DIPOLES
switch (coulomb.Dmethod) {
#ifdef DP3M
case DIPOLAR_MDLC_P3M:
// fall through
case DIPOLAR_P3M:
dp3m_init();
break;
#endif
default:
break;
}
#endif /* ifdef DIPOLES */
#ifdef LB
if(lattice_switch & LATTICE_LB) {
lb_init();
}
#endif
}
void on_coulomb_change()
{
EVENT_TRACE(fprintf(stderr, "%d: on_coulomb_change\n", this_node));
invalidate_obs();
recalc_coulomb_prefactor();
#ifdef ELECTROSTATICS
switch (coulomb.method) {
case COULOMB_DH:
break;
#ifdef P3M
case COULOMB_ELC_P3M:
ELC_init();
// fall through
case COULOMB_P3M:
p3m_init();
break;
#endif
case COULOMB_MMM1D:
MMM1D_init();
break;
case COULOMB_MMM2D:
MMM2D_init();
break;
case COULOMB_MAGGS:
maggs_init();
/* Maggs electrostatics needs ghost velocities */
on_ghost_flags_change();
break;
default:
break;
}
#endif /* ifdef ELECTROSTATICS */
#ifdef DIPOLES
switch (coulomb.Dmethod) {
#ifdef DP3M
case DIPOLAR_MDLC_P3M:
// fall through
case DIPOLAR_P3M:
dp3m_init();
break;
#endif
default:
break;
}
#endif /* ifdef DIPOLES */
/* all Coulomb methods have a short range part, aka near field
correction. Even in case of switching off, we should call this,
since the required cutoff might have reduced. */
on_short_range_ia_change();
recalc_forces = 1;
}
void on_boxl_change() {
EVENT_TRACE(fprintf(stderr, "%d: on_boxl_change\n", this_node));
/* Now give methods a chance to react to the change in box length */
#ifdef ELECTROSTATICS
switch(coulomb.method) {
#ifdef P3M
case COULOMB_ELC_P3M:
ELC_init();
// fall through
case COULOMB_P3M_GPU:
case COULOMB_P3M:
p3m_scaleby_box_l();
break;
#endif
case COULOMB_MMM1D:
MMM1D_init();
break;
case COULOMB_MMM2D:
MMM2D_init();
break;
case COULOMB_MAGGS:
maggs_init();
break;
default:
break;
}
#endif
#ifdef DIPOLES
switch(coulomb.Dmethod) {
#ifdef DP3M
case DIPOLAR_MDLC_P3M:
// fall through
case DIPOLAR_P3M:
dp3m_scaleby_box_l();
break;
#endif
default:
break;
}
#endif
#ifdef LB
if(lattice_switch & LATTICE_LB) {
lb_init();
#ifdef LB_BOUNDARIES
lb_init_boundaries();
#endif
}
#endif
}
void on_observable_calc()
{
/* Prepare particle structure: Communication step: number of ghosts and ghost information */
if(resort_particles) {
cells_resort_particles(CELL_GLOBAL_EXCHANGE);
resort_particles = 0;
}
#ifdef ELECTROSTATICS
if(reinit_electrostatics) {
EVENT_TRACE(fprintf(stderr, "%d: reinit_electrostatics\n", this_node));
switch (coulomb.method) {
#ifdef ELP3M
case COULOMB_ELC_P3M:
case COULOMB_P3M:
P3M_count_charged_particles();
break;
#endif
case COULOMB_EWALD:
EWALD_count_charged_particles();
break;
case COULOMB_MAGGS:
maggs_init();
break;
default: break;
}
reinit_electrostatics = 0;
}
#endif /*ifdef ELECTROSTATICS */
#ifdef MAGNETOSTATICS
if(reinit_magnetostatics) {
EVENT_TRACE(fprintf(stderr, "%d: reinit_magnetostatics\n", this_node));
switch (coulomb.Dmethod) {
#ifdef ELP3M
case DIPOLAR_MDLC_P3M:
case DIPOLAR_P3M:
P3M_count_magnetic_particles();
break;
#endif
default: break;
}
reinit_magnetostatics = 0;
}
#endif /*ifdef ELECTROSTATICS */
}
void on_coulomb_change()
{
EVENT_TRACE(fprintf(stderr, "%d: on_coulomb_change\n", this_node));
invalidate_obs();
recalc_coulomb_prefactor();
#ifdef ELECTROSTATICS
switch (coulomb.method) {
case COULOMB_DH:
break;
#ifdef P3M
#ifdef CUDA
case COULOMB_P3M_GPU:
if ( box_l[0] != box_l[1] || box_l[0] != box_l[2] ) {
fprintf (stderr, "P3M on the GPU requires a cubic box!\n");
exit(1);
}
p3m_gpu_init(p3m.params.cao, p3m.params.mesh[0], p3m.params.alpha, box_l[0]);
MPI_Bcast(gpu_get_global_particle_vars_pointer_host(), sizeof(CUDA_global_part_vars), MPI_BYTE, 0, comm_cart);
p3m_init();
break;
#endif
case COULOMB_ELC_P3M:
ELC_init();
// fall through
case COULOMB_P3M:
p3m_init();
break;
#endif
case COULOMB_MMM1D:
MMM1D_init();
break;
case COULOMB_MMM2D:
MMM2D_init();
break;
case COULOMB_MAGGS:
maggs_init();
/* Maggs electrostatics needs ghost velocities */
on_ghost_flags_change();
break;
default: break;
}
#endif /* ifdef ELECTROSTATICS */
#ifdef DIPOLES
switch (coulomb.Dmethod) {
#ifdef DP3M
case DIPOLAR_MDLC_P3M:
// fall through
case DIPOLAR_P3M:
dp3m_init();
break;
#endif
default: break;
}
#endif /* ifdef DIPOLES */
/* all Coulomb methods have a short range part, aka near field
correction. Even in case of switching off, we should call this,
since the required cutoff might have reduced. */
on_short_range_ia_change();
recalc_forces = 1;
}
void on_coulomb_change()
{
EVENT_TRACE(fprintf(stderr, "%d: on_coulomb_change\n", this_node));
invalidate_obs();
#ifdef ELECTROSTATICS
if(temperature > 0.0)
coulomb.prefactor = coulomb.bjerrum * temperature;
else
coulomb.prefactor = coulomb.bjerrum;
switch (coulomb.method) {
#ifdef ELP3M
case COULOMB_ELC_P3M:
ELC_init();
// fall through
case COULOMB_P3M:
P3M_init_charges();
integrate_vv_recalc_maxrange();
on_parameter_change(FIELD_MAXRANGE);
break;
#endif
case COULOMB_EWALD:
EWALD_init();
integrate_vv_recalc_maxrange();
on_parameter_change(FIELD_MAXRANGE);
break;
case COULOMB_MMM1D:
MMM1D_init();
break;
case COULOMB_MMM2D:
MMM2D_init();
break;
case COULOMB_MAGGS:
maggs_init();
break;
default: break;
}
recalc_forces = 1;
#endif /* ifdef ELECTROSTATICS */
#ifdef MAGNETOSTATICS
if(temperature > 0.0)
coulomb.Dprefactor = coulomb.Dbjerrum * temperature;
else
coulomb.Dprefactor = coulomb.Dbjerrum;
switch (coulomb.Dmethod) {
#ifdef ELP3M
case DIPOLAR_MDLC_P3M:
// fall through
case DIPOLAR_P3M:
P3M_init_dipoles();
integrate_vv_recalc_maxrange();
on_parameter_change(FIELD_MAXRANGE);
break;
#endif
default: break;
}
recalc_forces = 1;
#endif /* ifdef MAGNETOSTATICS */
}