energy_inline.hpp File Reference

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 <optional>
#include <span>
#include <string>
#include <variant>

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Functions
double	calc_central_radial_energy (IA_parameters const &ia_params, double const dist)
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::Solver const &coulomb, Coulomb::ShortRangeEnergyKernel::kernel_type const *coulomb_kernel)
	Calculate non-bonded energies between a pair of particles.
std::optional< double >	calc_pair_bonded_energy (Bonded_IA_Parameters const &iaparams, Utils::Vector3d const &dx, Utils::Vector3d const &pos1, Utils::Vector3d const &pos2, double q1q2, Coulomb::ShortRangeEnergyKernel::kernel_type const *kernel)
std::optional< double >	calc_angle_bonded_energy (Bonded_IA_Parameters const &iaparams, Utils::Vector3d const &vec1, Utils::Vector3d const &vec2)
std::optional< double >	calc_dihedral_bonded_energy (Bonded_IA_Parameters const &iaparams, Utils::Vector3d const &v12, Utils::Vector3d const &v23, Utils::Vector3d const &v34)
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.

Detailed Description

Energy calculation.

Definition in file energy_inline.hpp.

Function Documentation

calc_angle_bonded_energy()

std::optional< double > calc_angle_bonded_energy ( Bonded_IA_Parameters const &  iaparams, Utils::Vector3d const &  vec1, Utils::Vector3d const &  vec2  )

inline

Definition at line 219 of file energy_inline.hpp.

References runtimeWarningMsg.

Referenced by calc_bonded_energy(), and AngleBondsEnergyKernel::operator()().

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 262 of file energy_inline.hpp.

References calc_angle_bonded_energy(), calc_dihedral_bonded_energy(), calc_pair_bonded_energy(), BoxGeometry::get_mi_vector(), Particle::pos(), and Particle::q().

Referenced by System::System::particle_bond_energy().

calc_central_radial_energy()

double calc_central_radial_energy ( IA_parameters const &  ia_params, double const  dist  )

inline

Definition at line 65 of file energy_inline.hpp.

References BMHTF_pair_energy(), buck_pair_energy(), gaussian_pair_energy(), hat_pair_energy(), hertzian_pair_energy(), lj_pair_energy(), ljcos2_pair_energy(), ljcos_pair_energy(), ljgen_pair_energy(), morse_pair_energy(), SmSt_pair_energy(), soft_pair_energy(), tabulated_pair_energy(), and wca_pair_energy().

Referenced by calc_non_bonded_pair_energy(), and EnergyKernel::operator()().

calc_dihedral_bonded_energy()

std::optional< double > calc_dihedral_bonded_energy ( Bonded_IA_Parameters const &  iaparams, Utils::Vector3d const &  v12, Utils::Vector3d const &  v23, Utils::Vector3d const &  v34  )

inline

Definition at line 243 of file energy_inline.hpp.

References runtimeWarningMsg.

Referenced by calc_bonded_energy(), and DihedralBondsEnergyKernel::operator()().

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::Solver const &  coulomb, 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	Electrostatics solver.
coulomb_kernel	Coulomb energy kernel.

Returns

the short-range interaction energy between the two particles

Definition at line 154 of file energy_inline.hpp.

References calc_central_radial_energy(), gb_pair_energy(), Particle::quat(), and thole_pair_energy().

Referenced by Constraints::ShapeBasedConstraint::add_energy(), PairCriteria::EnergyCriterion::decide(), and System::System::particle_short_range_energy_contribution().

calc_pair_bonded_energy()

std::optional< double > calc_pair_bonded_energy ( Bonded_IA_Parameters const &  iaparams, Utils::Vector3d const &  dx, Utils::Vector3d const &  pos1, Utils::Vector3d const &  pos2, double  q1q2, Coulomb::ShortRangeEnergyKernel::kernel_type const *  kernel  )

inline

Definition at line 180 of file energy_inline.hpp.

Referenced by calc_bonded_energy(), and PairBondsEnergyKernel::operator()().

rotational_kinetic_energy()

double rotational_kinetic_energy ( Particle const &  p )

inline

Calculate kinetic energies from rotation for one particle.

Parameters

p	particle for which to calculate energies

Definition at line 310 of file energy_inline.hpp.

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

translational_kinetic_energy()

double translational_kinetic_energy ( Particle const &  p )

inline

Calculate kinetic energies from translation for one particle.

Parameters

p	particle for which to calculate energies

Definition at line 303 of file energy_inline.hpp.

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

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