hertzian.h File Reference

Routines to calculate the Hertzian energy and/or force for a particle pair. More...

#include "utils.h"
#include "interaction_data.h"
#include "particle_data.h"
#include "mol_cut.h"

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Functions
int	hertzian_set_params (int part_type_a, int part_type_b, double eps, double sig)
MDINLINE void	add_hertzian_pair_force (Particle *p1, Particle *p2, IA_parameters *ia_params, double d[3], double dist, double dist2, double force[3])
	Calculate Hertzian force between particle p1 and p2.
MDINLINE double	hertzian_pair_energy (Particle *p1, Particle *p2, IA_parameters *ia_params, double d[3], double dist, double dist2)
	calculate Lennard jones energy between particle p1 and p2.

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Detailed Description

Routines to calculate the Hertzian energy and/or force for a particle pair.

forces.c

Definition in file hertzian.h.

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Function Documentation

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

Calculate Hertzian force between particle p1 and p2.

Definition at line 42 of file hertzian.h.

References CUTOFF_CHECK, IA_parameters::Hertzian_eps, and IA_parameters::Hertzian_sig.

Referenced by calc_non_bonded_pair_force_parts().

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

calculate Lennard jones energy between particle p1 and p2.

Definition at line 57 of file hertzian.h.

References CUTOFF_CHECK, IA_parameters::Hertzian_eps, and IA_parameters::Hertzian_sig.

Referenced by calc_non_bonded_pair_energy().

int hertzian_set_params	(	int	part_type_a,
		int	part_type_b,
		double	eps,
		double	sig
	)

Definition at line 30 of file hertzian.c.

References ES_ERROR, ES_OK, get_ia_param_safe(), IA_parameters::Hertzian_eps, IA_parameters::Hertzian_sig, and mpi_bcast_ia_params().

Referenced by tclcommand_inter_parse_hertzian().