Energy calculation. More...

#include "config/config.hpp"
#include "bonded_interactions/bonded_interaction_data.hpp"
#include "electrostatics/coulomb_inline.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 "BoxGeometry.hpp"
#include "Observable_stat.hpp"
#include "Particle.hpp"
#include "bond_error.hpp"
#include "errorhandling.hpp"
#include "exclusions.hpp"
#include <utils/Vector.hpp>
#include <boost/variant.hpp>
#include <optional>
#include <span>
#include <string>

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Functions
double	calc_non_bonded_pair_energy (Particle const &p1, Particle const &p2, IA_parameters const &ia_params, Utils::Vector3d const &d, double const dist, BondedInteractionsMap const &bonded_ias, Coulomb::ShortRangeEnergyKernel::kernel_type const *coulomb_kernel)
	Calculate non-bonded energies between a pair of particles.

void	add_non_bonded_pair_energy (Particle const &p1, Particle const &p2, Utils::Vector3d const &d, double const dist, double const dist2, IA_parameters const &ia_params, BondedInteractionsMap const &bonded_ias, Coulomb::ShortRangeEnergyKernel::kernel_type const coulomb_kernel, Dipoles::ShortRangeEnergyKernel::kernel_type const dipoles_kernel, Observable_stat &obs_energy)
	Add non-bonded and short-range Coulomb energies between a pair of particles to the energy observable.

std::optional< double >	calc_bonded_energy (Bonded_IA_Parameters const &iaparams, Particle const &p1, std::span< Particle * > partners, BoxGeometry const &box_geo, Coulomb::ShortRangeEnergyKernel::kernel_type const *kernel)

double	translational_kinetic_energy (Particle const &p)
	Calculate kinetic energies from translation for one particle.

double	rotational_kinetic_energy (Particle const &p)
	Calculate kinetic energies from rotation for one particle.

double	calc_kinetic_energy (Particle const &p)
	Calculate kinetic energies for one particle.

Detailed Description

Energy calculation.

Definition in file energy_inline.hpp.

Function Documentation

◆ add_non_bonded_pair_energy()

void add_non_bonded_pair_energy	(	Particle const &	p1,
		Particle const &	p2,
		Utils::Vector3d const &	d,
		double const	dist,
		double const	dist2,
		IA_parameters const &	ia_params,
		BondedInteractionsMap const &	bonded_ias,
		Coulomb::ShortRangeEnergyKernel::kernel_type const *	coulomb_kernel,
		Dipoles::ShortRangeEnergyKernel::kernel_type const *	dipoles_kernel,
		Observable_stat &	obs_energy
	)

inline

Add non-bonded and short-range Coulomb energies between a pair of particles to the energy observable.

Parameters

[in]	p1	particle 1.
[in]	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]	bonded_ias	bonded interaction kernels.
[in]	coulomb_kernel	Coulomb energy kernel.
[in]	dipoles_kernel	Dipolar energy kernel.
[in,out]	obs_energy	energy observable.

Definition at line 181 of file energy_inline.hpp.

References Observable_stat::add_non_bonded_contribution(), calc_non_bonded_pair_energy(), Observable_stat::coulomb, Observable_stat::dipolar, do_nonbonded(), Particle::mol_id(), Particle::q(), and Particle::type().

Referenced by System::System::calculate_energy().

◆ calc_bonded_energy()

std::optional< double > calc_bonded_energy	(	Bonded_IA_Parameters const &	iaparams,
		Particle const &	p1,
		std::span< Particle * >	partners,
		BoxGeometry const &	box_geo,
		Coulomb::ShortRangeEnergyKernel::kernel_type const *	kernel
	)

inline

Definition at line 211 of file energy_inline.hpp.

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

Referenced by System::System::calculate_energy().

◆ calc_kinetic_energy()

double calc_kinetic_energy ( Particle const & p )

inline

Calculate kinetic energies for one particle.

Parameters

p	particle for which to calculate energies

Definition at line 326 of file energy_inline.hpp.

References rotational_kinetic_energy(), and translational_kinetic_energy().

Referenced by System::System::calculate_energy().

◆ calc_non_bonded_pair_energy()

double calc_non_bonded_pair_energy	(	Particle const &	p1,
		Particle const &	p2,
		IA_parameters const &	ia_params,
		Utils::Vector3d const &	d,
		double const	dist,
		BondedInteractionsMap const &	bonded_ias,
		Coulomb::ShortRangeEnergyKernel::kernel_type const *	coulomb_kernel
	)

inline

Calculate non-bonded energies between a pair of particles.

Parameters

p1	particle 1.
p2	particle 2.
ia_params	the interaction parameters between the two particles
d	vector between p1 and p2.
dist	distance between p1 and p2.
bonded_ias	bonded interaction kernels.
coulomb_kernel	Coulomb energy kernel.