CDPL::ForceField::MMFF94BondStretchingInteraction Class Reference

Stores parameters for a single MMFF94 bond-stretching interaction between two bonded atoms. More...

#include <MMFF94BondStretchingInteraction.hpp>

Public Member Functions
	MMFF94BondStretchingInteraction (std::size_t atom1_idx, std::size_t atom2_idx, unsigned int bond_type_idx, double force_const, double ref_length)
	Constructs the bond-stretching interaction parameter set. More...
std::size_t	getAtom1Index () const
	Returns the zero-based index of the first bonded atom. More...
std::size_t	getAtom2Index () const
	Returns the zero-based index of the second bonded atom. More...
unsigned int	getBondTypeIndex () const
	Returns the MMFF94 bond type index of this bond. More...
double	getForceConstant () const
	Returns the bond-stretching force constant. More...
double	getReferenceLength () const
	Returns the reference bond length. More...
void	setReferenceLength (double length)
	Sets the reference bond length. More...

Detailed Description

Stores parameters for a single MMFF94 bond-stretching interaction between two bonded atoms.

Constructor & Destructor Documentation

MMFF94BondStretchingInteraction()

CDPL::ForceField::MMFF94BondStretchingInteraction::MMFF94BondStretchingInteraction ( std::size_t  atom1_idx, std::size_t  atom2_idx, unsigned int  bond_type_idx, double  force_const, double  ref_length  )

inline

Constructs the bond-stretching interaction parameter set.

Parameters

atom1_idx	The zero-based index of the first bonded atom.
atom2_idx	The zero-based index of the second bonded atom.
bond_type_idx	The MMFF94 bond type index (0 or 1).
force_const	The bond-stretching force constant.
ref_length	The reference bond length \( r_0 \).

Member Function Documentation

getAtom1Index()

std::size_t CDPL::ForceField::MMFF94BondStretchingInteraction::getAtom1Index ( ) const

inline

Returns the zero-based index of the first bonded atom.

Returns

The first atom index.

getAtom2Index()

std::size_t CDPL::ForceField::MMFF94BondStretchingInteraction::getAtom2Index ( ) const

inline

Returns the zero-based index of the second bonded atom.

Returns

The second atom index.

getBondTypeIndex()

unsigned int CDPL::ForceField::MMFF94BondStretchingInteraction::getBondTypeIndex ( ) const

inline

Returns the MMFF94 bond type index of this bond.

Returns

The bond type index (0 or 1).

getForceConstant()

double CDPL::ForceField::MMFF94BondStretchingInteraction::getForceConstant ( ) const

inline

Returns the bond-stretching force constant.

Returns

The force constant.

getReferenceLength()

double CDPL::ForceField::MMFF94BondStretchingInteraction::getReferenceLength ( ) const

inline

Returns the reference bond length.

Returns

The reference bond length \( r_0 \).

setReferenceLength()

void CDPL::ForceField::MMFF94BondStretchingInteraction::setReferenceLength ( double  length )

inline

Sets the reference bond length.

Parameters

length

The new reference bond length \( r_0 \).

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

• MMFF94BondStretchingInteraction.hpp