void calc_long_range_forces()
{
#ifdef ELECTROSTATICS
/* calculate k-space part of electrostatic interaction. */
switch (coulomb.method) {
#ifdef P3M
case COULOMB_ELC_P3M:
if (elc_params.dielectric_contrast_on) {
ELC_P3M_modify_p3m_sums_both();
ELC_p3m_charge_assign_both();
ELC_P3M_self_forces();
}
else
p3m_charge_assign();
p3m_calc_kspace_forces(1,0);
if (elc_params.dielectric_contrast_on)
ELC_P3M_restore_p3m_sums();
ELC_add_force();
break;
case COULOMB_P3M:
p3m_charge_assign();
#ifdef NPT
if(integ_switch == INTEG_METHOD_NPT_ISO)
nptiso.p_vir[0] += p3m_calc_kspace_forces(1,1);
else
#endif
p3m_calc_kspace_forces(1,0);
break;
#endif
case COULOMB_EWALD:
#ifdef NPT
if(integ_switch == INTEG_METHOD_NPT_ISO)
nptiso.p_vir[0] += EWALD_calc_kspace_forces(1,1);
else
#endif
EWALD_calc_kspace_forces(1,0);
break;
case COULOMB_MAGGS:
maggs_calc_forces();
break;
case COULOMB_MMM2D:
MMM2D_add_far_force();
MMM2D_dielectric_layers_force_contribution();
}
#endif /*ifdef ELECTROSTATICS */
#ifdef DIPOLES
/* calculate k-space part of the magnetostatic interaction. */
switch (coulomb.Dmethod) {
#ifdef DP3M
case DIPOLAR_MDLC_P3M:
add_mdlc_force_corrections();
//fall through
case DIPOLAR_P3M:
dp3m_dipole_assign();
#ifdef NPT
if(integ_switch == INTEG_METHOD_NPT_ISO) {
nptiso.p_vir[0] += dp3m_calc_kspace_forces(1,1);
fprintf(stderr,"dipolar_P3M at this moment is added to p_vir[0]\n");
} else
#endif
dp3m_calc_kspace_forces(1,0);
break;
#endif
case DIPOLAR_ALL_WITH_ALL_AND_NO_REPLICA:
dawaanr_calculations(1,0);
break;
case DIPOLAR_MDLC_DS:
add_mdlc_force_corrections();
//fall through
case DIPOLAR_DS:
magnetic_dipolar_direct_sum_calculations(1,0);
break;
}
#endif /*ifdef DIPOLES */
}
void calc_long_range_forces()
{
#ifdef ELECTROSTATICS
/* calculate k-space part of electrostatic interaction. */
switch (coulomb.method) {
#ifdef P3M
case COULOMB_ELC_P3M:
if (elc_params.dielectric_contrast_on) {
ELC_P3M_modify_p3m_sums_both();
ELC_p3m_charge_assign_both();
ELC_P3M_self_forces();
}
else
p3m_charge_assign();
p3m_calc_kspace_forces(1,0);
if (elc_params.dielectric_contrast_on)
ELC_P3M_restore_p3m_sums();
ELC_add_force();
break;
#endif
#ifdef CUDA
case COULOMB_P3M_GPU:
if (this_node == 0) {
FORCE_TRACE(printf("Computing GPU P3M forces.\n"));
p3m_gpu_add_farfield_force();
}
/* there is no NPT handling here as long as we cannot compute energies.
This is checked in integrator_npt_sanity_checks() when integration starts. */
break;
#endif
#ifdef P3M
case COULOMB_P3M:
FORCE_TRACE(printf("%d: Computing P3M forces.\n", this_node));
p3m_charge_assign();
#ifdef NPT
if (integ_switch == INTEG_METHOD_NPT_ISO)
nptiso.p_vir[0] += p3m_calc_kspace_forces(1,1);
else
#endif
p3m_calc_kspace_forces(1, 0);
break;
#endif
case COULOMB_MAGGS:
maggs_calc_forces();
break;
case COULOMB_MMM2D:
MMM2D_add_far_force();
MMM2D_dielectric_layers_force_contribution();
break;
#ifdef SCAFACOS
case COULOMB_SCAFACOS:
Electrostatics::Scafacos::add_long_range_force();
break;
#endif
default:
break;
}
/* If enabled, calculate electrostatics contribution from electrokinetics species. */
#ifdef EK_ELECTROSTATIC_COUPLING
ek_calculate_electrostatic_coupling();
#endif
#endif /*ifdef ELECTROSTATICS */
#ifdef DIPOLES
/* calculate k-space part of the magnetostatic interaction. */
switch (coulomb.Dmethod) {
#ifdef DP3M
case DIPOLAR_MDLC_P3M:
add_mdlc_force_corrections();
//fall through
case DIPOLAR_P3M:
dp3m_dipole_assign();
#ifdef NPT
if(integ_switch == INTEG_METHOD_NPT_ISO) {
nptiso.p_vir[0] += dp3m_calc_kspace_forces(1,1);
fprintf(stderr,"dipolar_P3M at this moment is added to p_vir[0]\n");
} else
#endif
dp3m_calc_kspace_forces(1,0);
break;
#endif
case DIPOLAR_ALL_WITH_ALL_AND_NO_REPLICA:
dawaanr_calculations(1,0);
break;
case DIPOLAR_MDLC_DS:
add_mdlc_force_corrections();
//fall through
case DIPOLAR_DS:
magnetic_dipolar_direct_sum_calculations(1,0);
break;
case DIPOLAR_DS_GPU:
// Do nothing. It's an actor
break;
case DIPOLAR_NONE:
break;
default:
runtimeErrorMsg() <<"unknown dipolar method";
break;
}
#endif /*ifdef DIPOLES */
}
void calc_long_range_forces()
{
#ifdef ELECTROSTATICS
/* calculate k-space part of electrostatic interaction. */
if (!(iccp3m_initialized && iccp3m_cfg.set_flag)) {
switch (coulomb.method) {
#ifdef P3M
case COULOMB_ELC_P3M:
if (elc_params.dielectric_contrast_on) {
ELC_P3M_modify_p3m_sums_both();
ELC_p3m_charge_assign_both();
ELC_P3M_self_forces();
}
else
p3m_charge_assign();
p3m_calc_kspace_forces(1,0);
if (elc_params.dielectric_contrast_on)
ELC_P3M_restore_p3m_sums();
ELC_add_force();
break;
#ifdef CUDA
case COULOMB_P3M_GPU:
if (this_node == 0) p3m_gpu_add_farfield_force();
#ifdef NPT
printf("NPT can not be used in conjunction with the GPU P3M\n"); //TODO fix this?
exit(1); //TODO ALTERNATIVELY CHECK IF BAROSTAT IS ACTUALLY ON
#endif
break;
#endif
case COULOMB_P3M:
p3m_charge_assign();
#ifdef NPT
if(integ_switch == INTEG_METHOD_NPT_ISO)
nptiso.p_vir[0] += p3m_calc_kspace_forces(1,1);
else
#endif
p3m_calc_kspace_forces(1,0);
break;
#endif
case COULOMB_MAGGS:
maggs_calc_forces();
break;
case COULOMB_MMM2D:
MMM2D_add_far_force();
MMM2D_dielectric_layers_force_contribution();
}
}
#endif /*ifdef ELECTROSTATICS */
#ifdef DIPOLES
/* calculate k-space part of the magnetostatic interaction. */
switch (coulomb.Dmethod) {
#ifdef DP3M
case DIPOLAR_MDLC_P3M:
add_mdlc_force_corrections();
//fall through
case DIPOLAR_P3M:
dp3m_dipole_assign();
#ifdef NPT
if(integ_switch == INTEG_METHOD_NPT_ISO) {
nptiso.p_vir[0] += dp3m_calc_kspace_forces(1,1);
fprintf(stderr,"dipolar_P3M at this moment is added to p_vir[0]\n");
} else
#endif
dp3m_calc_kspace_forces(1,0);
break;
#endif
case DIPOLAR_ALL_WITH_ALL_AND_NO_REPLICA:
dawaanr_calculations(1,0);
break;
case DIPOLAR_MDLC_DS:
add_mdlc_force_corrections();
//fall through
case DIPOLAR_DS:
magnetic_dipolar_direct_sum_calculations(1,0);
break;
}
#endif /*ifdef DIPOLES */
}
void calc_long_range_energies()
{
#ifdef ELECTROSTATICS
/* calculate k-space part of electrostatic interaction. */
switch (coulomb.method) {
#ifdef P3M
case COULOMB_P3M:
p3m_charge_assign();
energy.coulomb[1] = p3m_calc_kspace_forces(0,1);
break;
case COULOMB_ELC_P3M:
// assign the original charges first
// they may not have been assigned yet
p3m_charge_assign();
if(!elc_params.dielectric_contrast_on)
energy.coulomb[1] = p3m_calc_kspace_forces(0,1);
else {
energy.coulomb[1] = 0.5*p3m_calc_kspace_forces(0,1);
energy.coulomb[1]+= 0.5*ELC_P3M_dielectric_layers_energy_self();
// assign both original and image charges now
ELC_p3m_charge_assign_both();
ELC_P3M_modify_p3m_sums_both();
energy.coulomb[1] += 0.5*p3m_calc_kspace_forces(0,1);
//assign only the image charges now
ELC_p3m_charge_assign_image();
ELC_P3M_modify_p3m_sums_image();
energy.coulomb[1]-= 0.5*p3m_calc_kspace_forces(0,1);
}
energy.coulomb[2] = ELC_energy();
break;
#endif
case COULOMB_MMM2D:
*energy.coulomb += MMM2D_far_energy();
*energy.coulomb += MMM2D_dielectric_layers_energy_contribution();
break;
/* calculate electric part of energy (only for MAGGS) */
case COULOMB_MAGGS:
*energy.coulomb += maggs_electric_energy();
break;
}
#endif /* ifdef ELECTROSTATICS */
#ifdef DIPOLES
switch (coulomb.Dmethod) {
#ifdef DP3M
case DIPOLAR_P3M:
dp3m_dipole_assign();
energy.dipolar[1] = dp3m_calc_kspace_forces(0,1);
break;
case DIPOLAR_MDLC_P3M:
dp3m_dipole_assign();
energy.dipolar[1] = dp3m_calc_kspace_forces(0,1);
energy.dipolar[2] = add_mdlc_energy_corrections();
break;
#endif
case DIPOLAR_ALL_WITH_ALL_AND_NO_REPLICA:
energy.dipolar[1] = dawaanr_calculations(0,1);
break;
case DIPOLAR_MDLC_DS:
energy.dipolar[1] = magnetic_dipolar_direct_sum_calculations(0,1);
energy.dipolar[2] = add_mdlc_energy_corrections();
break;
case DIPOLAR_DS:
energy.dipolar[1] = magnetic_dipolar_direct_sum_calculations(0,1);
break;
}
#endif /* ifdef DIPOLES */
}
void calc_long_range_energies()
{
#ifdef ELECTROSTATICS
/* calculate k-space part of electrostatic interaction. */
switch (coulomb.method) {
#ifdef P3M
case COULOMB_P3M_GPU:
//printf("long range energy calculation not implemented for GPU P3M\n"); //TODO make right
break;
case COULOMB_P3M:
p3m_charge_assign();
energy.coulomb[1] = p3m_calc_kspace_forces(0,1);
break;
case COULOMB_ELC_P3M:
// assign the original charges first
// they may not have been assigned yet
p3m_charge_assign();
if(!elc_params.dielectric_contrast_on)
energy.coulomb[1] = p3m_calc_kspace_forces(0,1);
else {
energy.coulomb[1] = 0.5*p3m_calc_kspace_forces(0,1);
energy.coulomb[1]+= 0.5*ELC_P3M_dielectric_layers_energy_self();
// assign both original and image charges now
ELC_p3m_charge_assign_both();
ELC_P3M_modify_p3m_sums_both();
energy.coulomb[1] += 0.5*p3m_calc_kspace_forces(0,1);
//assign only the image charges now
ELC_p3m_charge_assign_image();
ELC_P3M_modify_p3m_sums_image();
energy.coulomb[1]-= 0.5*p3m_calc_kspace_forces(0,1);
}
energy.coulomb[2] = ELC_energy();
break;
#endif
#ifdef SCAFACOS
case COULOMB_SCAFACOS:
assert(! Scafacos::dipolar());
*energy.coulomb += Scafacos::long_range_energy(); break;
#endif
case COULOMB_MMM2D:
*energy.coulomb += MMM2D_far_energy();
*energy.coulomb += MMM2D_dielectric_layers_energy_contribution();
break;
/* calculate electric part of energy (only for MAGGS) */
case COULOMB_MAGGS:
*energy.coulomb += maggs_electric_energy();
break;
default: break;
}
#endif /* ifdef ELECTROSTATICS */
#ifdef DIPOLES
switch (coulomb.Dmethod) {
#ifdef DP3M
case DIPOLAR_P3M:
dp3m_dipole_assign();
energy.dipolar[1] = dp3m_calc_kspace_forces(0,1);
break;
case DIPOLAR_MDLC_P3M:
dp3m_dipole_assign();
energy.dipolar[1] = dp3m_calc_kspace_forces(0,1);
energy.dipolar[2] = add_mdlc_energy_corrections();
break;
#endif
case DIPOLAR_ALL_WITH_ALL_AND_NO_REPLICA:
energy.dipolar[1] = dawaanr_calculations(0,1);
break;
case DIPOLAR_MDLC_DS:
energy.dipolar[1] = magnetic_dipolar_direct_sum_calculations(0,1);
energy.dipolar[2] = add_mdlc_energy_corrections();
break;
case DIPOLAR_DS:
energy.dipolar[1] = magnetic_dipolar_direct_sum_calculations(0,1);
break;
case DIPOLAR_DS_GPU:
// Do nothing, it's an actor.
break;
#ifdef SCAFACOS_DIPOLES
case DIPOLAR_SCAFACOS:
assert(Scafacos::dipolar());
energy.dipolar[1] = Scafacos::long_range_energy();
#endif
case DIPOLAR_NONE:
break;
default:
runtimeErrorMsg() <<"unknown dipolar method";
break;
}
#endif /* ifdef DIPOLES */
}
