mol_cut.h File Reference

#include "virtual_sites.h"
#include "particle_data.h"
#include "interaction_data.h"

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Defines
#define	CUTOFF_CHECK(cond)   ((ia_params->mol_cut_type!=0)||(cond))
Functions
int	molcut_set_params (int part_type_a, int part_type_b, int mol_cut_type, double mol_cut_cutoff)
MDINLINE int	checkIfParticlesInteractViaMolCut (Particle *p1, Particle *p2, IA_parameters *data)
MDINLINE int	checkIfParticlesInteractViaMolCut_partcfg (Particle *p1, Particle *p2, IA_parameters *data)

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Define Documentation

#define CUTOFF_CHECK

(

cond

)

((ia_params->mol_cut_type!=0)||(cond))

Definition at line 31 of file mol_cut.h.

Referenced by add_BMHTF_pair_force(), add_buck_pair_force(), add_gaussian_pair_force(), add_gb_pair_force(), add_hat_pair_force(), add_hertzian_pair_force(), add_interrf_pair_force(), add_lj_pair_force(), add_ljangle_pair_force(), add_ljcos2_pair_force(), add_ljcos_pair_force(), add_ljgen_pair_force(), add_morse_pair_force(), add_SmSt_pair_force(), add_soft_pair_force(), add_tabulated_pair_force(), BMHTF_pair_energy(), buck_pair_energy(), gaussian_pair_energy(), gb_pair_energy(), hat_pair_energy(), hertzian_pair_energy(), interrf_pair_energy(), lj_pair_energy(), ljangle_pair_energy(), ljcos2_pair_energy(), ljcos_pair_energy(), ljgen_pair_energy(), morse_pair_energy(), SmSt_pair_energy(), soft_pair_energy(), and tabulated_pair_energy().

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Function Documentation

MDINLINE int checkIfParticlesInteractViaMolCut	(	Particle *	p1,
		Particle *	p2,
		IA_parameters *	data
	)

Definition at line 36 of file mol_cut.h.

References get_mol_dist(), IA_parameters::mol_cut_type, ParticleProperties::mol_id, and Particle::p.

Referenced by calc_non_bonded_pair_energy(), and calc_non_bonded_pair_force().

MDINLINE int checkIfParticlesInteractViaMolCut_partcfg	(	Particle *	p1,
		Particle *	p2,
		IA_parameters *	data
	)

Definition at line 50 of file mol_cut.h.

References get_mol_dist_partcfg(), IA_parameters::mol_cut_type, ParticleProperties::mol_id, and Particle::p.

Referenced by calc_non_bonded_pair_force_from_partcfg().

int molcut_set_params	(	int	part_type_a,
		int	part_type_b,
		int	mol_cut_type,
		double	mol_cut_cutoff
	)

Definition at line 31 of file mol_cut.c.

References ES_ERROR, ES_OK, get_ia_param_safe(), IA_parameters::mol_cut_cutoff, IA_parameters::mol_cut_type, and mpi_bcast_ia_params().

Referenced by tclcommand_inter_parse_molcut().