CDPL::ForceField::MMFF94AngleBendingInteraction Class Reference

#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)
std::size_t	getTerminalAtom1Index () const
std::size_t	getCenterAtomIndex () const
std::size_t	getTerminalAtom2Index () const
std::size_t	getAtom1Index () const
std::size_t	getAtom2Index () const
std::size_t	getAtom3Index () const
unsigned int	getAngleTypeIndex () const
bool	isLinearAngle () const
double	getForceConstant () const
double	getReferenceAngle () const
void	setReferenceAngle (double angle)

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

Member Function Documentation

getTerminalAtom1Index()

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

inline

getCenterAtomIndex()

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

inline

getTerminalAtom2Index()

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

inline

getAtom1Index()

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

inline

getAtom2Index()

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

inline

getAtom3Index()

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

inline

getAngleTypeIndex()

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

inline

isLinearAngle()

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

inline

getForceConstant()

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

inline

getReferenceAngle()

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

inline

setReferenceAngle()

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

inline

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

• MMFF94AngleBendingInteraction.hpp