Implementation of the energy calculation. More...

#include "utils.h"
#include "integrate.h"
#include "statistics.h"
#include "thermostat.h"
#include "p3m.h"
#include "p3m-dipolar.h"
#include "lj.h"
#include "ljgen.h"
#include "steppot.h"
#include "hertzian.h"
#include "gaussian.h"
#include "bmhtf-nacl.h"
#include "buckingham.h"
#include "soft_sphere.h"
#include "hat.h"
#include "ljcos.h"
#include "ljcos2.h"
#include "ljangle.h"
#include "tab.h"
#include "overlap.h"
#include "gb.h"
#include "fene.h"
#include "object-in-fluid/stretching_force.h"
#include "object-in-fluid/area_force_local.h"
#include "object-in-fluid/area_force_global.h"
#include "object-in-fluid/bending_force.h"
#include "object-in-fluid/volume_force.h"
#include "harmonic.h"
#include "subt_lj.h"
#include "angle.h"
#include "angle_harmonic.h"
#include "angle_cosine.h"
#include "angle_cossquare.h"
#include "angledist.h"
#include "dihedral.h"
#include "debye_hueckel.h"
#include "endangledist.h"
#include "reaction_field.h"
#include "mmm1d.h"
#include "mmm2d.h"
#include "maggs.h"
#include "morse.h"
#include "elc.h"
#include "mdlc_correction.h"

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Functions
Exported Functions
void	init_energies (Observable_stat *stat)
	allocate energy arrays and initialize with zero
void	master_energy_calc ()
	on the master node: calc energies only if necessary
void	energy_calc (double *result)
	parallel energy calculation.
MDINLINE double	calc_non_bonded_pair_energy (Particle p1, Particle p2, IA_parameters *ia_params, double d[3], double dist, double dist2)
	Calculate non bonded energies between a pair of particles.
MDINLINE void	add_non_bonded_pair_energy (Particle p1, Particle p2, double d[3], double dist, double dist2)
	Add non bonded energies and short range coulomb between a pair of particles.
MDINLINE void	add_bonded_energy (Particle *p1)
	Calculate bonded energies for one particle.
MDINLINE void	add_kinetic_energy (Particle *p1)
	Calculate kinetic energies for one particle.
Variables
Exported Variables
Observable_stat	energy
Observable_stat	total_energy

Detailed Description

Implementation of the energy calculation.

Definition in file energy.h.

Function Documentation

MDINLINE void add_bonded_energy ( Particle * p1 )

Calculate bonded energies for one particle.

Parameters:

p1	particle for which to calculate energies

Definition at line 276 of file energy.h.

References angle_cosine_energy(), angle_cossquare_energy(), angle_energy(), angle_harmonic_energy(), angledist_energy(), Particle::bl, BONDED_IA_ANGLE_COSINE, BONDED_IA_ANGLE_COSSQUARE, BONDED_IA_ANGLE_HARMONIC, BONDED_IA_ANGLE_OLD, BONDED_IA_ANGLEDIST, BONDED_IA_DIHEDRAL, BONDED_IA_ENDANGLEDIST, BONDED_IA_FENE, BONDED_IA_HARMONIC, BONDED_IA_OVERLAPPED, bonded_ia_params, BONDED_IA_RIGID_BOND, BONDED_IA_SUBT_LJ, BONDED_IA_TABULATED, BONDED_IA_VIRTUAL_BOND, dihedral_energy(), IntList::e, endangledist_pair_energy(), ERROR_SPRINTF, ES_INTEGER_SPACE, fene_pair_energy(), get_mi_vector(), harmonic_pair_energy(), i, ParticleProperties::identity, local_particles, Bonded_ia_parameters::num, obsstat_bonded(), Bonded_ia_parameters::overlap, overlap_angle_energy(), OVERLAP_BOND_ANGLE, OVERLAP_BOND_DIHEDRAL, overlap_bond_energy(), OVERLAP_BOND_LENGTH, overlap_dihedral_energy(), ParticlePosition::p, Particle::p, Bonded_ia_parameters::p, Particle::r, runtime_error(), subt_lj_pair_energy(), Bonded_ia_parameters::tab, tab_angle_energy(), TAB_BOND_ANGLE, TAB_BOND_DIHEDRAL, tab_bond_energy(), TAB_BOND_LENGTH, tab_dihedral_energy(), and Bonded_ia_parameters::type.

Referenced by calculate_link_cell_energies(), calculate_verlet_energies(), layered_calculate_energies(), and nsq_calculate_energies().

MDINLINE void add_kinetic_energy ( Particle * p1 )

Calculate kinetic energies for one particle.

Parameters:

p1	particle for which to calculate energies

Definition at line 456 of file energy.h.

References Observable_stat::data, DoubleList::e, ifParticleIsVirtual(), Particle::m, ParticleMomentum::omega, Particle::p, PMASS, ParticleProperties::rinertia, ParticleProperties::rotation, SQR(), time_step, and ParticleMomentum::v.

Referenced by calculate_link_cell_energies(), calculate_verlet_energies(), layered_calculate_energies(), and nsq_calculate_energies().

MDINLINE void add_non_bonded_pair_energy	(	Particle *	p1,
		Particle *	p2,
		double	d[3],
		double	dist,
		double	dist2
	)

Add non bonded energies and short range coulomb 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.
dist2	distance squared between p1 and p2.

Definition at line 206 of file energy.h.

References calc_non_bonded_pair_energy(), Observable_stat::coulomb, coulomb, COULOMB_DH, COULOMB_ELC_P3M, COULOMB_INTER_RF, COULOMB_MMM1D, COULOMB_MMM2D, COULOMB_NONE, COULOMB_P3M, COULOMB_RF, dh_coulomb_pair_energy(), ELC_struct::dielectric_contrast_on, Observable_stat::dipolar, DIPOLAR_MDLC_P3M, DIPOLAR_NONE, DIPOLAR_P3M, Coulomb_parameters::Dmethod, dp3m_pair_energy(), ELC_P3M_dielectric_layers_energy_contribution(), elc_params, get_ia_param(), ia_params, Coulomb_parameters::method, mmm1d_coulomb_pair_energy(), mmm2d_coulomb_pair_energy(), obsstat_nonbonded(), Particle::p, p3m_pair_energy(), ParticleProperties::q, rf_coulomb_pair_energy(), and ParticleProperties::type.

Referenced by calculate_link_cell_energies(), calculate_verlet_energies(), layered_calculate_energies(), and nsq_calculate_energies().

MDINLINE double calc_non_bonded_pair_energy	(	Particle *	p1,
		Particle *	p2,
		IA_parameters *	ia_params,
		double	d[3],
		double	dist,
		double	dist2
	)

Calculate non bonded energies between a pair of particles.

Parameters:

p1	pointer to particle 1.
p2	pointer to particle 2.
ia_params	the interaction parameters between the two particles
d	vector between p1 and p2.
dist	distance between p1 and p2.
dist2	distance squared between p1 and p2.