pressure_inline.hpp File Reference

#include "config/config.hpp"
#include "bonded_interactions/bonded_interaction_data.hpp"
#include "magnetostatics/dipoles.hpp"
#include "nonbonded_interactions/nonbonded_interaction_data.hpp"
#include "BoxGeometry.hpp"
#include "Observable_stat.hpp"
#include "Particle.hpp"
#include "errorhandling.hpp"
#include "exclusions.hpp"
#include "forces_inline.hpp"
#include <utils/Vector.hpp>
#include <utils/math/tensor_product.hpp>
#include <boost/variant.hpp>
#include <cstdio>
#include <optional>
#include <span>
#include <string>
#include <tuple>

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Functions
void	add_non_bonded_pair_virials (Particle const &p1, Particle const &p2, Utils::Vector3d const &d, double dist, IA_parameters const &ia_params, BondedInteractionsMap const &bonded_ias, Coulomb::ShortRangeForceKernel::kernel_type const *kernel_forces, Coulomb::ShortRangePressureKernel::kernel_type const *kernel_pressure, Observable_stat &obs_pressure)
	Calculate non-bonded energies between a pair of particles.
std::optional< Utils::Matrix< double, 3, 3 > >	calc_bonded_virial_pressure_tensor (Bonded_IA_Parameters const &iaparams, Particle const &p1, Particle const &p2, BoxGeometry const &box_geo, Coulomb::ShortRangeForceKernel::kernel_type const *kernel)
std::optional< Utils::Matrix< double, 3, 3 > >	calc_bonded_three_body_pressure_tensor (Bonded_IA_Parameters const &iaparams, Particle const &p1, Particle const &p2, Particle const &p3, BoxGeometry const &box_geo)
std::optional< Utils::Matrix< double, 3, 3 > >	calc_bonded_pressure_tensor (Bonded_IA_Parameters const &iaparams, Particle const &p1, std::span< Particle * > partners, BoxGeometry const &box_geo, Coulomb::ShortRangeForceKernel::kernel_type const *kernel)
void	add_kinetic_virials (Particle const &p1, Observable_stat &obs_pressure)
	Calculate kinetic pressure (aka energy) for one particle.

Function Documentation

add_kinetic_virials()

void add_kinetic_virials ( Particle const &  p1, Observable_stat &  obs_pressure  )

inline

Calculate kinetic pressure (aka energy) for one particle.

Parameters

[in]	p1	particle for which to calculate pressure
[out]	obs_pressure	pressure observable

Definition at line 175 of file pressure_inline.hpp.

References Particle::is_virtual(), Observable_stat::kinetic, Particle::mass(), and Particle::v().

Referenced by System::System::calculate_pressure().

add_non_bonded_pair_virials()

void add_non_bonded_pair_virials ( Particle const &  p1, Particle const &  p2, Utils::Vector3d const &  d, double  dist, IA_parameters const &  ia_params, BondedInteractionsMap const &  bonded_ias, Coulomb::ShortRangeForceKernel::kernel_type const *  kernel_forces, Coulomb::ShortRangePressureKernel::kernel_type const *  kernel_pressure, Observable_stat &  obs_pressure  )

inline

Calculate non-bonded energies between a pair of particles.

Parameters

	p1	pointer to particle 1.
	p2	pointer to particle 2.
	d	vector between p1 and p2.
	dist	distance between p1 and p2.
	ia_params	non-bonded interaction kernels.
	bonded_ias	bonded interaction kernels.
	kernel_forces	Coulomb force kernel.
	kernel_pressure	Coulomb pressure kernel.
[in,out]	obs_pressure	pressure observable.

Definition at line 59 of file pressure_inline.hpp.

References Observable_stat::add_non_bonded_contribution(), calc_central_radial_force(), calc_non_central_force(), Observable_stat::coulomb, do_nonbonded(), ParticleForce::f, Dipoles::get_dipoles(), Particle::mol_id(), Particle::q(), Utils::tensor_product(), thole_pair_force(), and Particle::type().

Referenced by System::System::calculate_pressure().

calc_bonded_pressure_tensor()

std::optional< Utils::Matrix< double, 3, 3 > > calc_bonded_pressure_tensor ( Bonded_IA_Parameters const &  iaparams, Particle const &  p1, std::span< Particle * >  partners, BoxGeometry const &  box_geo, Coulomb::ShortRangeForceKernel::kernel_type const *  kernel  )

inline

Definition at line 152 of file pressure_inline.hpp.

References calc_bonded_three_body_pressure_tensor(), calc_bonded_virial_pressure_tensor(), number_of_partners(), and runtimeWarningMsg.

Referenced by System::System::calculate_pressure().

calc_bonded_three_body_pressure_tensor()

std::optional< Utils::Matrix< double, 3, 3 > > calc_bonded_three_body_pressure_tensor ( Bonded_IA_Parameters const &  iaparams, Particle const &  p1, Particle const &  p2, Particle const &  p3, BoxGeometry const &  box_geo  )

inline

Definition at line 120 of file pressure_inline.hpp.

References calc_bonded_three_body_force(), BoxGeometry::get_mi_vector(), Particle::pos(), runtimeWarningMsg, and Utils::tensor_product().

Referenced by calc_bonded_pressure_tensor().

calc_bonded_virial_pressure_tensor()

std::optional< Utils::Matrix< double, 3, 3 > > calc_bonded_virial_pressure_tensor ( Bonded_IA_Parameters const &  iaparams, Particle const &  p1, Particle const &  p2, BoxGeometry const &  box_geo, Coulomb::ShortRangeForceKernel::kernel_type const *  kernel  )

inline

Definition at line 104 of file pressure_inline.hpp.

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

Referenced by calc_bonded_pressure_tensor().