CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction Class Reference

Stores parameters for a single MMFF94 out-of-plane bending interaction at a trigonal center. More...

#include <MMFF94OutOfPlaneBendingInteraction.hpp>

Public Member Functions
	MMFF94OutOfPlaneBendingInteraction (std::size_t term_atom1_idx, std::size_t ctr_atom_idx, std::size_t term_atom2_idx, std::size_t oop_atom_idx, double force_const)
	Constructs the out-of-plane bending interaction parameter set. More...
std::size_t	getTerminalAtom1Index () const
	Returns the zero-based index of the first in-plane terminal atom i. More...
std::size_t	getCenterAtomIndex () const
	Returns the zero-based index of the central trigonal atom j. More...
std::size_t	getTerminalAtom2Index () const
	Returns the zero-based index of the second in-plane terminal atom k. More...
std::size_t	getOutOfPlaneAtomIndex () const
	Returns the zero-based index of the out-of-plane atom l. More...
std::size_t	getAtom1Index () const
	Returns the zero-based index of the first in-plane 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 in-plane terminal atom (alias for getTerminalAtom2Index()). More...
std::size_t	getAtom4Index () const
	Returns the zero-based index of the out-of-plane atom (alias for getOutOfPlaneAtomIndex()). More...
double	getForceConstant () const
	Returns the out-of-plane force constant. More...

Detailed Description

Stores parameters for a single MMFF94 out-of-plane bending interaction at a trigonal center.

Constructor & Destructor Documentation

MMFF94OutOfPlaneBendingInteraction()

CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction::MMFF94OutOfPlaneBendingInteraction ( std::size_t  term_atom1_idx, std::size_t  ctr_atom_idx, std::size_t  term_atom2_idx, std::size_t  oop_atom_idx, double  force_const  )

inline

Constructs the out-of-plane bending interaction parameter set.

Parameters

term_atom1_idx	The zero-based index of the first in-plane terminal atom i.
ctr_atom_idx	The zero-based index of the central trigonal atom j.
term_atom2_idx	The zero-based index of the second in-plane terminal atom k.
oop_atom_idx	The zero-based index of the out-of-plane atom l.
force_const	The out-of-plane force constant \( k_{oop} \).

Member Function Documentation

getTerminalAtom1Index()

std::size_t CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction::getTerminalAtom1Index ( ) const

inline

Returns the zero-based index of the first in-plane terminal atom i.

Returns

The first terminal-atom index.

getCenterAtomIndex()

std::size_t CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction::getCenterAtomIndex ( ) const

inline

Returns the zero-based index of the central trigonal atom j.

Returns

The center-atom index.

getTerminalAtom2Index()

std::size_t CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction::getTerminalAtom2Index ( ) const

inline

Returns the zero-based index of the second in-plane terminal atom k.

Returns

The second terminal-atom index.

getOutOfPlaneAtomIndex()

std::size_t CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction::getOutOfPlaneAtomIndex ( ) const

inline

Returns the zero-based index of the out-of-plane atom l.

Returns

The out-of-plane-atom index.

getAtom1Index()

std::size_t CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction::getAtom1Index ( ) const

inline

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

Returns

The first terminal-atom index.

getAtom2Index()

std::size_t CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction::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::MMFF94OutOfPlaneBendingInteraction::getAtom3Index ( ) const

inline

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

Returns

The second terminal-atom index.

getAtom4Index()

std::size_t CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction::getAtom4Index ( ) const

inline

Returns the zero-based index of the out-of-plane atom (alias for getOutOfPlaneAtomIndex()).

Returns

The out-of-plane-atom index.

getForceConstant()

double CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction::getForceConstant ( ) const

inline

Returns the out-of-plane force constant.

Returns

The force constant \( k_{oop} \).

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

• MMFF94OutOfPlaneBendingInteraction.hpp