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 <boost/variant.hpp>
#include <optional>
#include <span>
#include <tuple>

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Functions
ParticleForce	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 (Particle &p1, Particle &p2, Utils::Vector3d const &d, double dist, double dist2, IA_parameters const &ia_params, Thermostat::Thermostat const &thermostat, BoxGeometry const &box_geo, BondedInteractionsMap const &bonded_ias, Coulomb::ShortRangeForceKernel::kernel_type const coulomb_kernel, Dipoles::ShortRangeForceKernel::kernel_type const dipoles_kernel, Coulomb::ShortRangeForceCorrectionsKernel::kernel_type const *elc_kernel)
	Calculate non-bonded forces between a pair of particles and update their forces and torques.

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

inline

Definition at line 447 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 426 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 378 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,
		Particle &	p1,
		Particle &	p2,
		BoxGeometry const &	box_geo,
		Coulomb::ShortRangeForceKernel::kernel_type const *	kernel
	)

inline

Definition at line 320 of file forces_inline.hpp.

References calc_bond_pair_force(), Particle::force(), BoxGeometry::get_mi_vector(), npt_add_virial_force_contribution(), 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,
		IA_parameters const &	ia_params,
		Thermostat::Thermostat const &	thermostat,
		BoxGeometry const &	box_geo,
		BondedInteractionsMap const &	bonded_ias,
		Coulomb::ShortRangeForceKernel::kernel_type const *	coulomb_kernel,
		Dipoles::ShortRangeForceKernel::kernel_type const *	dipoles_kernel,
		Coulomb::ShortRangeForceCorrectionsKernel::kernel_type const *	elc_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]	ia_params	non-bonded interaction kernels.
[in]	thermostat	thermostat.
[in]	box_geo	box geometry.
[in]	bonded_ias	bonded interaction kernels.
[in]	coulomb_kernel	Coulomb force kernel.
[in]	dipoles_kernel	Dipolar force kernel.
[in]	elc_kernel	ELC force correction kernel.

Definition at line 188 of file forces_inline.hpp.

References calc_central_radial_force(), calc_non_central_force(), calc_opposing_force(), do_nonbonded(), Thermostat::Thermostat::dpd, dpd_pair_force(), Particle::force(), Particle::force_and_torque(), IA_parameters::max_cut, npt_add_virial_force_contribution(), Particle::q(), THERMO_DPD, Thermostat::Thermostat::thermo_switch, and thole_pair_force().

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

◆ calc_bond_pair_force()

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

inline

Compute the bonded interaction force between particle pairs.

Parameters

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

Definition at line 283 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 401 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 353 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()

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

inline

Definition at line 79 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(), and Constraints::ShapeBasedConstraint::force().

◆ 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
	)