CDPL::ForceField::ElasticPotential Class Reference

Stores parameters for an elastic potential (harmonic distance restraint) between a pair of atoms. More...

#include <ElasticPotential.hpp>

Public Member Functions
	ElasticPotential (std::size_t atom1_idx, std::size_t atom2_idx, double force_const, double ref_length)
	Constructs the elastic potential between atoms atom1_idx and atom2_idx with the specified force constant and reference length. More...
std::size_t	getAtom1Index () const
	Returns the zero-based index of the first atom. More...
std::size_t	getAtom2Index () const
	Returns the zero-based index of the second atom. More...
double	getForceConstant () const
	Returns the force constant of the potential. More...
double	getReferenceLength () const
	Returns the reference length of the potential. More...
void	setReferenceLength (double length)
	Sets the reference length of the potential. More...

Detailed Description

Stores parameters for an elastic potential (harmonic distance restraint) between a pair of atoms.

See also

ForceField::calcElasticPotentialEnergy()

Since

1.1

Constructor & Destructor Documentation

ElasticPotential()

CDPL::ForceField::ElasticPotential::ElasticPotential ( std::size_t  atom1_idx, std::size_t  atom2_idx, double  force_const, double  ref_length  )

inline

Constructs the elastic potential between atoms atom1_idx and atom2_idx with the specified force constant and reference length.

Parameters

atom1_idx	The zero-based index of the first restrained atom.
atom2_idx	The zero-based index of the second restrained atom.
force_const	The force constant k of the harmonic potential.
ref_length	The reference length \( r_0 \) of the harmonic potential.

Member Function Documentation

getAtom1Index()

std::size_t CDPL::ForceField::ElasticPotential::getAtom1Index ( ) const

inline

Returns the zero-based index of the first atom.

Returns

The first atom index.

getAtom2Index()

std::size_t CDPL::ForceField::ElasticPotential::getAtom2Index ( ) const

inline

Returns the zero-based index of the second atom.

Returns

The second atom index.

getForceConstant()

double CDPL::ForceField::ElasticPotential::getForceConstant ( ) const

inline

Returns the force constant of the potential.

Returns

The force constant k.

getReferenceLength()

double CDPL::ForceField::ElasticPotential::getReferenceLength ( ) const

inline

Returns the reference length of the potential.

Returns

The reference length \( r_0 \).

setReferenceLength()

void CDPL::ForceField::ElasticPotential::setReferenceLength ( double  length )

inline

Sets the reference length of the potential.

Parameters

length

The new reference length \( r_0 \).

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

• ElasticPotential.hpp