pele::WCA_interaction Struct Reference

#include <wca.h>

List of all members.

Public Member Functions
	WCA_interaction (double sig, double eps)
double	energy (double r2, size_t atom_i, size_t atom_j) const
double	energy_gradient (double r2, double *gij, size_t atom_i, size_t atom_j) const
double	energy_gradient_hessian (double r2, double *gij, double *hij, size_t atom_i, size_t atom_j) const
Public Attributes
double const	_C6
double const	_C12
double const	_6C6
double const	_12C12
double const	_42C6
double const	_156C12
double const	_coff2
double const	_eps

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Detailed Description

Pairwise interaction for Weeks-Chandler-Andersen (WCA) potential

Definition at line 14 of file wca.h.

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Constructor & Destructor Documentation

pele::WCA_interaction::WCA_interaction	(	double	sig,
		double	eps
	)		[inline]

Definition at line 19 of file wca.h.

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Member Function Documentation

double pele::WCA_interaction::energy	(	double	r2,
		size_t	atom_i,
		size_t	atom_j
	)		const [inline]

Definition at line 28 of file wca.h.

double pele::WCA_interaction::energy_gradient	(	double	r2,
		double *	gij,
		size_t	atom_i,
		size_t	atom_j
	)		const [inline]

Definition at line 43 of file wca.h.

double pele::WCA_interaction::energy_gradient_hessian	(	double	r2,
		double *	gij,
		double *	hij,
		size_t	atom_i,
		size_t	atom_j
	)		const [inline]

Definition at line 60 of file wca.h.

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Member Data Documentation

double const pele::WCA_interaction::_12C12

Definition at line 16 of file wca.h.

double const pele::WCA_interaction::_156C12

Definition at line 16 of file wca.h.

double const pele::WCA_interaction::_42C6

Definition at line 16 of file wca.h.

double const pele::WCA_interaction::_6C6

Definition at line 16 of file wca.h.

double const pele::WCA_interaction::_C12

Definition at line 15 of file wca.h.

double const pele::WCA_interaction::_C6

Definition at line 15 of file wca.h.

double const pele::WCA_interaction::_coff2

Definition at line 17 of file wca.h.

double const pele::WCA_interaction::_eps

Definition at line 17 of file wca.h.

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The documentation for this struct was generated from the following file:

• /home/sm958/Work/pele/source/pele/wca.h