forces_inline.hpp File Reference

Force calculation. More...

#include <config/config.hpp>
#include "forces.hpp"
#include "BoxGeometry.hpp"
#include "actor/visitors.hpp"
#include "bond_breakage/bond_breakage.hpp"
#include "bonded_interactions/bonded_interaction_data.hpp"
#include "bonded_interactions/thermalized_bond_kernel.hpp"
#include "electrostatics/coulomb_inline.hpp"
#include "immersed_boundary/ibm_tribend.hpp"
#include "immersed_boundary/ibm_triel.hpp"
#include "magnetostatics/dipoles_inline.hpp"
#include "nonbonded_interactions/bmhtf-nacl.hpp"
#include "nonbonded_interactions/buckingham.hpp"
#include "nonbonded_interactions/gaussian.hpp"
#include "nonbonded_interactions/gay_berne.hpp"
#include "nonbonded_interactions/hat.hpp"
#include "nonbonded_interactions/hertzian.hpp"
#include "nonbonded_interactions/lj.hpp"
#include "nonbonded_interactions/ljcos.hpp"
#include "nonbonded_interactions/ljcos2.hpp"
#include "nonbonded_interactions/ljgen.hpp"
#include "nonbonded_interactions/morse.hpp"
#include "nonbonded_interactions/nonbonded_interaction_data.hpp"
#include "nonbonded_interactions/nonbonded_tab.hpp"
#include "nonbonded_interactions/smooth_step.hpp"
#include "nonbonded_interactions/soft_sphere.hpp"
#include "nonbonded_interactions/thole.hpp"
#include "nonbonded_interactions/wca.hpp"
#include "object-in-fluid/oif_global_forces.hpp"
#include "object-in-fluid/oif_local_forces.hpp"
#include "dpd.hpp"
#include "Particle.hpp"
#include "bond_error.hpp"
#include "errorhandling.hpp"
#include "exclusions.hpp"
#include "thermostat.hpp"
#include <utils/Vector.hpp>
#include <optional>
#include <span>
#include <tuple>
#include <variant>

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Functions
ESPRESSO_ATTR_ALWAYS_INLINE Utils::Vector3d	calc_central_radial_force (IA_parameters const &ia_params, Utils::Vector3d const &d, double const dist)
ParticleForce	calc_non_central_force (Particle const &p1, Particle const &p2, IA_parameters const &ia_params, Utils::Vector3d const &d, double const dist)
ParticleForce	calc_opposing_force (ParticleForce const &pf, Utils::Vector3d const &d)
void	add_non_bonded_pair_force_with_p (Particle &p1, Particle &p2, ParticleForce &pf, ParticleForce &p1f_asym, ParticleForce &p2f_asym, Utils::Vector3d const &d, double dist, double dist2, double q1q2, IA_parameters const &ia_params, bool do_nonbonded_flag, Thermostat::Thermostat const &thermostat, BoxGeometry const &box_geo, BondedInteractionsMap const &bonded_ias, Utils::Vector3d *const virial, Coulomb::ShortRangeForceKernel::kernel_type const *coulomb_kernel, Dipoles::ShortRangeForceKernel::kernel_type const *dipoles_kernel, Coulomb::ShortRangeForceCorrectionsKernel::kernel_type const *elc_kernel, Coulomb::ShortRangeEnergyKernel::kernel_type const *coulomb_u_kernel)
	For interactions which need particle information.
void	add_non_bonded_pair_force (Particle &p1, Particle &p2, Utils::Vector3d const &d, double dist, double dist2, double q1q2, IA_parameters const &ia_params, Thermostat::Thermostat const &thermostat, BoxGeometry const &box_geo, BondedInteractionsMap const &bonded_ias, Utils::Vector3d *const virial, Coulomb::ShortRangeForceKernel::kernel_type const *coulomb_kernel, Dipoles::ShortRangeForceKernel::kernel_type const *dipoles_kernel, Coulomb::ShortRangeForceCorrectionsKernel::kernel_type const *elc_kernel, Coulomb::ShortRangeEnergyKernel::kernel_type const *coulomb_u_kernel)
	Calculate non-bonded forces between a pair of particles and update their forces and torques.
std::optional< Utils::Vector3d >	calc_bond_pair_force (Bonded_IA_Parameters const &iaparams, Particle const &p1, Particle const &p2, Utils::Vector3d const &dx, Coulomb::ShortRangeForceKernel::kernel_type const *kernel)
	Compute the bonded interaction force between particle pairs.
bool	add_bonded_two_body_force (Bonded_IA_Parameters const &iaparams, BoxGeometry const &box_geo, Particle &p1, Particle &p2, Utils::Vector3d *const virial, Coulomb::ShortRangeForceKernel::kernel_type const *kernel)
std::optional< std::tuple< Utils::Vector3d, Utils::Vector3d, Utils::Vector3d > >	calc_bonded_three_body_force (Bonded_IA_Parameters const &iaparams, BoxGeometry const &box_geo, Particle const &p1, Particle const &p2, Particle const &p3)
bool	add_bonded_three_body_force (Bonded_IA_Parameters const &iaparams, BoxGeometry const &box_geo, Particle &p1, Particle &p2, Particle &p3)
std::optional< std::tuple< Utils::Vector3d, Utils::Vector3d, Utils::Vector3d, Utils::Vector3d > >	calc_bonded_four_body_force (Bonded_IA_Parameters const &iaparams, BoxGeometry const &box_geo, Particle const &p1, Particle const &p2, Particle const &p3, Particle const &p4)
bool	add_bonded_four_body_force (Bonded_IA_Parameters const &iaparams, BoxGeometry const &box_geo, Particle &p1, Particle &p2, Particle &p3, Particle &p4)
bool	add_bonded_force (Particle &p1, int bond_id, std::span< Particle * > partners, BondedInteractionsMap const &bonded_ia_params, BondBreakage::BondBreakage &bond_breakage, BoxGeometry const &box_geo, Utils::Vector3d *const virial, Coulomb::ShortRangeForceKernel::kernel_type const *kernel)

Detailed Description

Force calculation.

Definition in file forces_inline.hpp.

Function Documentation

add_bonded_force()

bool add_bonded_force ( Particle &  p1, int  bond_id, std::span< Particle * >  partners, BondedInteractionsMap const &  bonded_ia_params, BondBreakage::BondBreakage &  bond_breakage, BoxGeometry const &  box_geo, Utils::Vector3d *const  virial, Coulomb::ShortRangeForceKernel::kernel_type const *  kernel  )

inline

Definition at line 503 of file forces_inline.hpp.

References BondBreakage::BondBreakage::check_and_handle_breakage(), BoxGeometry::get_mi_vector(), Particle::id(), and Particle::pos().

Referenced by System::System::calculate_forces().

add_bonded_four_body_force()

bool add_bonded_four_body_force ( Bonded_IA_Parameters const &  iaparams, BoxGeometry const &  box_geo, Particle &  p1, Particle &  p2, Particle &  p3, Particle &  p4  )

inline

Definition at line 482 of file forces_inline.hpp.

References calc_bonded_four_body_force(), and Particle::force().

add_bonded_three_body_force()

bool add_bonded_three_body_force ( Bonded_IA_Parameters const &  iaparams, BoxGeometry const &  box_geo, Particle &  p1, Particle &  p2, Particle &  p3  )

inline

Definition at line 434 of file forces_inline.hpp.

References calc_bonded_three_body_force(), and Particle::force().

add_bonded_two_body_force()

bool add_bonded_two_body_force ( Bonded_IA_Parameters const &  iaparams, BoxGeometry const &  box_geo, Particle &  p1, Particle &  p2, Utils::Vector3d *const  virial, Coulomb::ShortRangeForceKernel::kernel_type const *  kernel  )

inline

Definition at line 374 of file forces_inline.hpp.

References calc_bond_pair_force(), Particle::force(), BoxGeometry::get_mi_vector(), and Particle::pos().

add_non_bonded_pair_force()

void add_non_bonded_pair_force ( Particle &  p1, Particle &  p2, Utils::Vector3d const &  d, double  dist, double  dist2, double  q1q2, IA_parameters const &  ia_params, Thermostat::Thermostat const &  thermostat, BoxGeometry const &  box_geo, BondedInteractionsMap const &  bonded_ias, Utils::Vector3d *const  virial, Coulomb::ShortRangeForceKernel::kernel_type const *  coulomb_kernel, Dipoles::ShortRangeForceKernel::kernel_type const *  dipoles_kernel, Coulomb::ShortRangeForceCorrectionsKernel::kernel_type const *  elc_kernel, Coulomb::ShortRangeEnergyKernel::kernel_type const *  coulomb_u_kernel  )

inline

Calculate non-bonded forces between a pair of particles and update their forces and torques.

Parameters

[in,out]	p1	particle 1.
[in,out]	p2	particle 2.
[in]	d	vector between p1 and p2.
[in]	dist	distance between p1 and p2.
[in]	dist2	distance squared between p1 and p2.
[in]	q1q2	charge x charge between p1 and p2.
[in]	ia_params	non-bonded interaction kernels.
[in]	thermostat	thermostat.
[in]	box_geo	box geometry.
[in]	bonded_ias	bonded interaction kernels.
[out]	virial	NpT virial.
[in]	coulomb_kernel	Coulomb force kernel.
[in]	dipoles_kernel	Dipolar force kernel.
[in]	elc_kernel	ELC force correction kernel.
[in]	coulomb_u_kernel	Coulomb energy kernel.

Definition at line 285 of file forces_inline.hpp.

References add_non_bonded_pair_force_with_p(), calc_central_radial_force(), calc_opposing_force(), do_nonbonded(), Particle::force_and_torque(), and IA_parameters::max_cut.

Referenced by System::System::calculate_forces().

add_non_bonded_pair_force_with_p()

void add_non_bonded_pair_force_with_p ( Particle &  p1, Particle &  p2, ParticleForce &  pf, ParticleForce &  p1f_asym, ParticleForce &  p2f_asym, Utils::Vector3d const &  d, double  dist, double  dist2, double  q1q2, IA_parameters const &  ia_params, bool  do_nonbonded_flag, Thermostat::Thermostat const &  thermostat, BoxGeometry const &  box_geo, BondedInteractionsMap const &  bonded_ias, Utils::Vector3d *const  virial, Coulomb::ShortRangeForceKernel::kernel_type const *  coulomb_kernel, Dipoles::ShortRangeForceKernel::kernel_type const *  dipoles_kernel, Coulomb::ShortRangeForceCorrectionsKernel::kernel_type const *  elc_kernel, Coulomb::ShortRangeEnergyKernel::kernel_type const *  coulomb_u_kernel  )

inline

For interactions which need particle information.

Definition at line 176 of file forces_inline.hpp.

References Particle::calc_dip(), calc_non_central_force(), Particle::dipm(), Thermostat::Thermostat::dpd, dpd_pair_force(), ParticleForce::f, Particle::id(), IA_parameters::max_cut, Particle::pos(), THERMO_DPD, Thermostat::Thermostat::thermo_switch, thole_pair_force(), and Particle::v().

Referenced by add_non_bonded_pair_force().

calc_bond_pair_force()

std::optional< Utils::Vector3d > calc_bond_pair_force ( Bonded_IA_Parameters const &  iaparams, Particle const &  p1, Particle const &  p2, Utils::Vector3d const &  dx, Coulomb::ShortRangeForceKernel::kernel_type const *  kernel  )

inline

Compute the bonded interaction force between particle pairs.

Parameters

[in]	iaparams	Bonded parameters for the interaction.
[in]	p1	First particle.
[in]	p2	Second particle.
[in]	dx	Vector between p1 and p2.
[in]	kernel	Coulomb force kernel.

Definition at line 337 of file forces_inline.hpp.

References Particle::q().

Referenced by add_bonded_two_body_force(), and calc_bonded_virial_pressure_tensor().

calc_bonded_four_body_force()

std::optional< std::tuple< Utils::Vector3d, Utils::Vector3d, Utils::Vector3d, Utils::Vector3d > > calc_bonded_four_body_force ( Bonded_IA_Parameters const &  iaparams, BoxGeometry const &  box_geo, Particle const &  p1, Particle const &  p2, Particle const &  p3, Particle const &  p4  )

inline

Definition at line 457 of file forces_inline.hpp.

References BoxGeometry::get_mi_vector(), and Particle::pos().

Referenced by add_bonded_four_body_force().

calc_bonded_three_body_force()

std::optional< std::tuple< Utils::Vector3d, Utils::Vector3d, Utils::Vector3d > > calc_bonded_three_body_force ( Bonded_IA_Parameters const &  iaparams, BoxGeometry const &  box_geo, Particle const &  p1, Particle const &  p2, Particle const &  p3  )

inline

Definition at line 409 of file forces_inline.hpp.

References BoxGeometry::get_mi_vector(), and Particle::pos().

Referenced by add_bonded_three_body_force(), and calc_bonded_three_body_pressure_tensor().

calc_central_radial_force()

ESPRESSO_ATTR_ALWAYS_INLINE Utils::Vector3d calc_central_radial_force ( IA_parameters const &  ia_params, Utils::Vector3d const &  d, double const  dist  )

inline

Definition at line 81 of file forces_inline.hpp.

References BMHTF_pair_force_factor(), buck_pair_force_factor(), gaussian_pair_force_factor(), hat_pair_force_factor(), hertzian_pair_force_factor(), lj_pair_force_factor(), ljcos2_pair_force_factor(), ljcos_pair_force_factor(), ljgen_pair_force_factor(), morse_pair_force_factor(), SmSt_pair_force_factor(), soft_pair_force_factor(), tabulated_pair_force_factor(), and wca_pair_force_factor().

Referenced by add_non_bonded_pair_force(), add_non_bonded_pair_virials(), Constraints::ShapeBasedConstraint::force(), and ForcesKernel::operator()().

calc_non_central_force()

ParticleForce calc_non_central_force ( Particle const &  p1, Particle const &  p2, IA_parameters const &  ia_params, Utils::Vector3d const &  d, double const  dist  )

inline

Definition at line 145 of file forces_inline.hpp.

References gb_pair_force(), and Particle::quat().

Referenced by add_non_bonded_pair_force_with_p(), add_non_bonded_pair_virials(), and Constraints::ShapeBasedConstraint::force().

calc_opposing_force()

ParticleForce calc_opposing_force ( ParticleForce const &  pf, Utils::Vector3d const &  d  )

inline

Definition at line 159 of file forces_inline.hpp.

References ParticleForce::f, ParticleForce::torque, and vector_product().

Referenced by add_non_bonded_pair_force(), Constraints::ShapeBasedConstraint::force(), and ForcesKernel::operator()().