Stores paramters for a single MMFF94 stretch-bend coupling interaction. More...

#include <MMFF94StretchBendInteraction.hpp>

Public Member Functions
	MMFF94StretchBendInteraction (std::size_t term_atom1_idx, std::size_t ctr_atom_idx, std::size_t term_atom2_idx, unsigned int sb_type_idx, double ref_angle, double ref_length1, double ref_length2, double ijk_force_const, double kji_force_const)
	Constructs the stretch-bend interaction parameter set. More...

std::size_t	getTerminalAtom1Index () const
	Returns the zero-based index of the first terminal atom i. More...

std::size_t	getCenterAtomIndex () const
	Returns the zero-based index of the central atom j. More...

std::size_t	getTerminalAtom2Index () const
	Returns the zero-based index of the second terminal atom k. 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	getStretchBendTypeIndex () const
	Returns the MMFF94 stretch-bend type index. More...

double	getIJKForceConstant () const
	Returns the force constant coupling i-j bond stretching with the central angle. More...

double	getKJIForceConstant () const
	Returns the force constant coupling j-k bond stretching with the central angle. More...

double	getReferenceAngle () const
	Returns the reference angle. More...

void	setReferenceAngle (double angle)
	Sets the reference angle. More...

double	getReferenceLength1 () const
	Returns the reference length of bond i-j. More...

void	setReferenceLength1 (double length)
	Sets the reference length of bond i-j. More...

double	getReferenceLength2 () const
	Returns the reference length of bond j-k. More...

void	setReferenceLength2 (double length)
	Sets the reference length of bond j-k. More...

Detailed Description

Stores paramters for a single MMFF94 stretch-bend coupling interaction.

Constructor & Destructor Documentation

◆ MMFF94StretchBendInteraction()

CDPL::ForceField::MMFF94StretchBendInteraction::MMFF94StretchBendInteraction	(	std::size_t	term_atom1_idx,
		std::size_t	ctr_atom_idx,
		std::size_t	term_atom2_idx,
		unsigned int	sb_type_idx,
		double	ref_angle,
		double	ref_length1,
		double	ref_length2,
		double	ijk_force_const,
		double	kji_force_const
	)

inline

Constructs the stretch-bend interaction parameter set.

Parameters

term_atom1_idx	The zero-based index of the first terminal atom i.
ctr_atom_idx	The zero-based index of the central atom j.
term_atom2_idx	The zero-based index of the second terminal atom k.
sb_type_idx	The MMFF94 stretch-bend type index (0-11).
ref_angle	The reference angle \( \Theta_0 \) (in degrees).
ref_length1	The reference length \( r_{ij,0} \) of bond i-j.
ref_length2	The reference length \( r_{jk,0} \) of bond j-k.
ijk_force_const	The force constant \( k_{ijk} \) coupling i-j stretching to the angle.
kji_force_const	The force constant \( k_{kji} \) coupling j-k stretching to the angle.

Member Function Documentation

◆ getTerminalAtom1Index()

std::size_t CDPL::ForceField::MMFF94StretchBendInteraction::getTerminalAtom1Index ( ) const

inline

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

Returns: The first terminal-atom index.

◆ getCenterAtomIndex()

std::size_t CDPL::ForceField::MMFF94StretchBendInteraction::getCenterAtomIndex ( ) const

inline

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

Returns: The center-atom index.

◆ getTerminalAtom2Index()

std::size_t CDPL::ForceField::MMFF94StretchBendInteraction::getTerminalAtom2Index ( ) const

inline

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

Returns: The second terminal-atom index.

◆ getAtom1Index()

std::size_t CDPL::ForceField::MMFF94StretchBendInteraction::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::MMFF94StretchBendInteraction::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::MMFF94StretchBendInteraction::getAtom3Index ( ) const

inline

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

Returns: The second terminal-atom index.

◆ getStretchBendTypeIndex()

unsigned int CDPL::ForceField::MMFF94StretchBendInteraction::getStretchBendTypeIndex ( ) const

inline

Returns the MMFF94 stretch-bend type index.

Returns: The stretch-bend type index (0-11).

◆ getIJKForceConstant()

double CDPL::ForceField::MMFF94StretchBendInteraction::getIJKForceConstant ( ) const

inline

Returns the force constant coupling i-j bond stretching with the central angle.

Returns: The force constant \( k_{ijk} \).

◆ getKJIForceConstant()

double CDPL::ForceField::MMFF94StretchBendInteraction::getKJIForceConstant ( ) const

inline

Returns the force constant coupling j-k bond stretching with the central angle.

Returns: The force constant \( k_{kji} \).

◆ getReferenceAngle()

double CDPL::ForceField::MMFF94StretchBendInteraction::getReferenceAngle ( ) const

inline

Returns the reference angle.

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

◆ setReferenceAngle()

void CDPL::ForceField::MMFF94StretchBendInteraction::setReferenceAngle ( double angle )

inline

Sets the reference angle.

Parameters

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

◆ getReferenceLength1()

double CDPL::ForceField::MMFF94StretchBendInteraction::getReferenceLength1 ( ) const

inline

Returns the reference length of bond i-j.

Returns: The reference length \( r_{ij,0} \).

◆ setReferenceLength1()

void CDPL::ForceField::MMFF94StretchBendInteraction::setReferenceLength1 ( double length )

inline

Sets the reference length of bond i-j.

Parameters

length The new reference length \( r_{ij,0} \).

◆ getReferenceLength2()

double CDPL::ForceField::MMFF94StretchBendInteraction::getReferenceLength2 ( ) const

inline

Returns the reference length of bond j-k.

Returns: The reference length \( r_{jk,0} \).

◆ setReferenceLength2()

void CDPL::ForceField::MMFF94StretchBendInteraction::setReferenceLength2 ( double length )

inline

Sets the reference length of bond j-k.

Parameters

length The new reference length \( r_{jk,0} \).

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

MMFF94StretchBendInteraction.hpp

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ MMFF94StretchBendInteraction()

Member Function Documentation

◆ getTerminalAtom1Index()

◆ getCenterAtomIndex()

◆ getTerminalAtom2Index()

◆ getAtom1Index()

◆ getAtom2Index()

◆ getAtom3Index()

◆ getStretchBendTypeIndex()

◆ getIJKForceConstant()

◆ getKJIForceConstant()

◆ getReferenceAngle()

◆ setReferenceAngle()

◆ getReferenceLength1()

◆ setReferenceLength1()

◆ getReferenceLength2()

◆ setReferenceLength2()