CDPL::ForceField::MMFF94AngleBendingInteraction Class Reference

Stores parameters for a single MMFF94 angle-bending interaction defined over an atom triplet. More...

#include <MMFF94AngleBendingInteraction.hpp>

Public Member Functions
	MMFF94AngleBendingInteraction (std::size_t term_atom1_idx, std::size_t ctr_atom_idx, std::size_t term_atom2_idx, unsigned int angle_type_idx, bool linear, double force_const, double ref_angle)
	Constructs the angle-bending interaction parameter set. More...
std::size_t	getTerminalAtom1Index () const
	Returns the zero-based index of the first terminal atom. More...
std::size_t	getCenterAtomIndex () const
	Returns the zero-based index of the central (vertex) atom. More...
std::size_t	getTerminalAtom2Index () const
	Returns the zero-based index of the second terminal atom. More...
std::size_t	getAtom1Index () const
	Returns the zero-based index of the first terminal atom (alias for getTerminalAtom1Index()). More...
std::size_t	getAtom2Index () const
	Returns the zero-based index of the central atom (alias for getCenterAtomIndex()). More...
std::size_t	getAtom3Index () const
	Returns the zero-based index of the second terminal atom (alias for getTerminalAtom2Index()). More...
unsigned int	getAngleTypeIndex () const
	Returns the MMFF94 angle type index. More...
bool	isLinearAngle () const
	Tells whether the equilibrium angle is near linear (180°). More...
double	getForceConstant () const
	Returns the angle-bending force constant. More...
double	getReferenceAngle () const
	Returns the reference angle. More...
void	setReferenceAngle (double angle)
	Sets the reference angle. More...

Detailed Description

Stores parameters for a single MMFF94 angle-bending interaction defined over an atom triplet.

Constructor & Destructor Documentation

MMFF94AngleBendingInteraction()

CDPL::ForceField::MMFF94AngleBendingInteraction::MMFF94AngleBendingInteraction ( std::size_t  term_atom1_idx, std::size_t  ctr_atom_idx, std::size_t  term_atom2_idx, unsigned int  angle_type_idx, bool  linear, double  force_const, double  ref_angle  )

inline

Constructs the angle-bending interaction parameter set.

Parameters

term_atom1_idx	The zero-based index of the first terminal atom.
ctr_atom_idx	The zero-based index of the central (vertex) atom.
term_atom2_idx	The zero-based index of the second terminal atom.
angle_type_idx	The MMFF94 angle type index (0-8).
linear	true if the equilibrium angle is near linear (180°).
force_const	The angle-bending force constant.
ref_angle	The reference angle \( \Theta_0 \) (in degrees).

Member Function Documentation

getTerminalAtom1Index()

std::size_t CDPL::ForceField::MMFF94AngleBendingInteraction::getTerminalAtom1Index ( ) const

inline

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

Returns

The first terminal-atom index.

getCenterAtomIndex()

std::size_t CDPL::ForceField::MMFF94AngleBendingInteraction::getCenterAtomIndex ( ) const

inline

Returns the zero-based index of the central (vertex) atom.

Returns

The center-atom index.

getTerminalAtom2Index()

std::size_t CDPL::ForceField::MMFF94AngleBendingInteraction::getTerminalAtom2Index ( ) const

inline

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

Returns

The second terminal-atom index.

getAtom1Index()

std::size_t CDPL::ForceField::MMFF94AngleBendingInteraction::getAtom1Index ( ) const

inline

Returns the zero-based index of the first terminal atom (alias for getTerminalAtom1Index()).

Returns

The first terminal-atom index.

getAtom2Index()

std::size_t CDPL::ForceField::MMFF94AngleBendingInteraction::getAtom2Index ( ) const

inline

Returns the zero-based index of the central atom (alias for getCenterAtomIndex()).

Returns

The center-atom index.

getAtom3Index()

std::size_t CDPL::ForceField::MMFF94AngleBendingInteraction::getAtom3Index ( ) const

inline

Returns the zero-based index of the second terminal atom (alias for getTerminalAtom2Index()).

Returns

The second terminal-atom index.

getAngleTypeIndex()

unsigned int CDPL::ForceField::MMFF94AngleBendingInteraction::getAngleTypeIndex ( ) const

inline

Returns the MMFF94 angle type index.

Returns

The angle type index (0-8).

isLinearAngle()

bool CDPL::ForceField::MMFF94AngleBendingInteraction::isLinearAngle ( ) const

inline

Tells whether the equilibrium angle is near linear (180°).

Returns

true if the angle is near linear, and false otherwise.

getForceConstant()

double CDPL::ForceField::MMFF94AngleBendingInteraction::getForceConstant ( ) const

inline

Returns the angle-bending force constant.

Returns

The force constant.

getReferenceAngle()

double CDPL::ForceField::MMFF94AngleBendingInteraction::getReferenceAngle ( ) const

inline

Returns the reference angle.

Returns

The reference angle \( \Theta_0 \) (in degrees).

setReferenceAngle()

void CDPL::ForceField::MMFF94AngleBendingInteraction::setReferenceAngle ( double  angle )

inline

Sets the reference angle.

Parameters

angle

The new reference angle \( \Theta_0 \) (in degrees).

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

• MMFF94AngleBendingInteraction.hpp