#include <hs_wca.h>

Public Member Functions
	HS_WCA_interaction (const double eps, const double sca, const Array< double > radii)
double	energy (const double r2, const size_t atomi, const size_t atomj) const
double	energy_gradient (const double r2, double *const gij, const size_t atomi, const size_t atomj) const
double	energy_gradient_hessian (const double r2, double const gij, double const hij, const size_t atomi, const size_t atomj) const
double	compute_energy (const double C6, const double C12, const double ir6, const double ir12) const
void	evaluate_pair_potential (const double rmin, const double rmax, const size_t nr_points, const size_t atomi, const size_t atomj, std::vector< double > &x, std::vector< double > &y) const
Public Attributes
const double	_eps
const double	_sca
const double	_infty
const double	_prfac
const Array< double >	_radii

Detailed Description

Fast pairwise interaction for Hard Sphere + Weeks-Chandler-Andersen (fHS_WCA) potential, refer to S. Martiniani CPGS pp 20 well depth _eps and scaling factor (shell thickness = sca * R, where R is the hard core radius), sca determines the thickness of the shell

Definition at line 191 of file hs_wca.h.

Constructor & Destructor Documentation

pele::HS_WCA_interaction::HS_WCA_interaction	(	const double	eps,
		const double	sca,
		const Array< double >	radii
	)		`[inline]`

Definition at line 198 of file hs_wca.h.

Member Function Documentation

double pele::HS_WCA_interaction::compute_energy	(	const double	C6,
		const double	C12,
		const double	ir6,
		const double	ir12
	)		const `[inline]`

If r2 > r02 && r2 <= coff * coff, this computes the energy. Returning the maximum of 0 and the enrgy term makes the result strictly positive also in the regime close to zero where there can be numerical issues.

Definition at line 286 of file hs_wca.h.

double pele::HS_WCA_interaction::energy	(	const double	r2,
		const size_t	atomi,
		const size_t	atomj
	)		const `[inline]`

Definition at line 207 of file hs_wca.h.

double pele::HS_WCA_interaction::energy_gradient	(	const double	r2,
		double *const	gij,
		const size_t	atomi,
		const size_t	atomj
	)		const `[inline]`

Definition at line 229 of file hs_wca.h.

double pele::HS_WCA_interaction::energy_gradient_hessian	(	const double	r2,
		double *const	gij,
		double *const	hij,
		const size_t	atomi,
		const size_t	atomj
	)		const `[inline]`

Definition at line 253 of file hs_wca.h.

void pele::HS_WCA_interaction::evaluate_pair_potential	(	const double	rmin,
		const double	rmax,
		const size_t	nr_points,
		const size_t	atomi,
		const size_t	atomj,
		std::vector< double > &	x,
		std::vector< double > &	y
	)		const `[inline]`