forces_inline.hpp File Reference

Force calculation. More...

#include <config/config.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)
Utils::Vector3d	calc_non_central_force (Utils::Vector3d const &dir1, Utils::Vector3d const &dir2, IA_parameters const &ia_params, Utils::Vector3d const &d, double const dist)
ParticleForce	calc_opposing_force (ParticleForce const &pf, Utils::Vector3d const &d)
ESPRESSO_ATTR_ALWAYS_INLINE std::optional< Utils::Vector3d >	calc_bond_pair_force (Bonded_IA_Parameters const &iaparams, Utils::Vector3d const &dx, double const q1q2, Coulomb::ShortRangeForceKernel::kernel_type const *kernel)
	Compute the bonded interaction force between particle pairs.
ESPRESSO_ATTR_ALWAYS_INLINE std::optional< std::tuple< Utils::Vector3d, Utils::Vector3d, Utils::Vector3d > >	calc_bonded_three_body_force (Bonded_IA_Parameters const &iaparams, Utils::Vector3d const &vec1, Utils::Vector3d const &vec2)
ESPRESSO_ATTR_ALWAYS_INLINE 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, Utils::Vector3d const &pos1, Utils::Vector3d const &pos2, Utils::Vector3d const &pos3, Utils::Vector3d const &pos4, Utils::Vector3d const &vel1, Utils::Vector3d const &vel3, Utils::Vector3i const &image1)

Detailed Description

Force calculation.

Definition in file forces_inline.hpp.

Function Documentation

calc_bond_pair_force()

ESPRESSO_ATTR_ALWAYS_INLINE std::optional< Utils::Vector3d > calc_bond_pair_force ( Bonded_IA_Parameters const &  iaparams, Utils::Vector3d const &  dx, double const  q1q2, Coulomb::ShortRangeForceKernel::kernel_type const *  kernel  )

inline

Compute the bonded interaction force between particle pairs.

Parameters

[in]	iaparams	Bonded parameters for the interaction.
[in]	q1q2	Product of the particle charges.
[in]	dx	Vector between p1 and p2.
[in]	kernel	Coulomb force kernel.

Definition at line 194 of file forces_inline.hpp.

Referenced by calc_bonded_virial_pressure_tensor().

calc_bonded_four_body_force()

ESPRESSO_ATTR_ALWAYS_INLINE 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, Utils::Vector3d const &  pos1, Utils::Vector3d const &  pos2, Utils::Vector3d const &  pos3, Utils::Vector3d const &  pos4, Utils::Vector3d const &  vel1, Utils::Vector3d const &  vel3, Utils::Vector3i const &  image1  )

inline

Definition at line 260 of file forces_inline.hpp.

References BoxGeometry::get_mi_vector(), and BoxGeometry::unfolded_position().

Referenced by DihedralBondsKernel::operator()().

calc_bonded_three_body_force()

ESPRESSO_ATTR_ALWAYS_INLINE std::optional< std::tuple< Utils::Vector3d, Utils::Vector3d, Utils::Vector3d > > calc_bonded_three_body_force ( Bonded_IA_Parameters const &  iaparams, Utils::Vector3d const &  vec1, Utils::Vector3d const &  vec2  )

inline

Definition at line 234 of file forces_inline.hpp.

Referenced by 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 77 of file forces_inline.hpp.

References IA_parameters::active_pair_mask, BMHTF, BMHTF_pair_force_factor(), buck_pair_force_factor(), Buckingham, Gaussian, gaussian_pair_force_factor(), Hat, hat_pair_force_factor(), Hertzian, hertzian_pair_force_factor(), LennardJones, LennardJonesGeneric, lj_pair_force_factor(), LJCos, LJCos2, ljcos2_pair_force_factor(), ljcos_pair_force_factor(), ljgen_pair_force_factor(), Morse, morse_pair_force_factor(), pair_potential_bit(), SmoothStep, SmSt_pair_force_factor(), soft_pair_force_factor(), SoftSphere, Tabulated, tabulated_pair_force_factor(), WCA, and wca_pair_force_factor().

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

calc_non_central_force() [1/2]

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 144 of file forces_inline.hpp.

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

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

calc_non_central_force() [2/2]

Utils::Vector3d calc_non_central_force ( Utils::Vector3d const &  dir1, Utils::Vector3d const &  dir2, IA_parameters const &  ia_params, Utils::Vector3d const &  d, double const  dist  )

inline

Definition at line 160 of file forces_inline.hpp.

References ParticleForce::f, and gb_pair_force().

calc_opposing_force()

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

inline

Definition at line 172 of file forces_inline.hpp.

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

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