CDPL::ForceField::MMFF94StretchBendInteraction Class Reference

#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)
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	getStretchBendTypeIndex () const
double	getIJKForceConstant () const
double	getKJIForceConstant () const
double	getReferenceAngle () const
void	setReferenceAngle (double angle)
double	getReferenceLength1 () const
void	setReferenceLength1 (double length)
double	getReferenceLength2 () const
void	setReferenceLength2 (double length)

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

Member Function Documentation

getTerminalAtom1Index()

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

inline

getCenterAtomIndex()

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

inline

getTerminalAtom2Index()

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

inline

getAtom1Index()

std::size_t CDPL::ForceField::MMFF94StretchBendInteraction::getAtom1Index ( ) const

inline

getAtom2Index()

std::size_t CDPL::ForceField::MMFF94StretchBendInteraction::getAtom2Index ( ) const

inline

getAtom3Index()

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

inline

getStretchBendTypeIndex()

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

inline

getIJKForceConstant()

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

inline

getKJIForceConstant()

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

inline

getReferenceAngle()

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

inline

setReferenceAngle()

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

inline

getReferenceLength1()

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

inline

setReferenceLength1()

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

inline

getReferenceLength2()

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

inline

setReferenceLength2()

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

inline

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

• MMFF94StretchBendInteraction.hpp