CDPL::ForceField::MMFF94TorsionInteraction Class Reference

#include <MMFF94TorsionInteraction.hpp>

Public Member Functions
	MMFF94TorsionInteraction (std::size_t term_atom1_idx, std::size_t ctr_atom1_idx, std::size_t ctr_atom2_idx, std::size_t term_atom2_idx, unsigned int tor_type_idx, double tor_param1, double tor_param2, double tor_param3)
std::size_t	getTerminalAtom1Index () const
std::size_t	getCenterAtom1Index () const
std::size_t	getCenterAtom2Index () const
std::size_t	getTerminalAtom2Index () const
std::size_t	getAtom1Index () const
std::size_t	getAtom2Index () const
std::size_t	getAtom3Index () const
std::size_t	getAtom4Index () const
unsigned int	getTorsionTypeIndex () const
double	getTorsionParameter1 () const
double	getTorsionParameter2 () const
double	getTorsionParameter3 () const

Constructor & Destructor Documentation

MMFF94TorsionInteraction()

CDPL::ForceField::MMFF94TorsionInteraction::MMFF94TorsionInteraction ( std::size_t  term_atom1_idx, std::size_t  ctr_atom1_idx, std::size_t  ctr_atom2_idx, std::size_t  term_atom2_idx, unsigned int  tor_type_idx, double  tor_param1, double  tor_param2, double  tor_param3  )

inline

Member Function Documentation

getTerminalAtom1Index()

std::size_t CDPL::ForceField::MMFF94TorsionInteraction::getTerminalAtom1Index ( ) const

inline

getCenterAtom1Index()

std::size_t CDPL::ForceField::MMFF94TorsionInteraction::getCenterAtom1Index ( ) const

inline

getCenterAtom2Index()

std::size_t CDPL::ForceField::MMFF94TorsionInteraction::getCenterAtom2Index ( ) const

inline

getTerminalAtom2Index()

std::size_t CDPL::ForceField::MMFF94TorsionInteraction::getTerminalAtom2Index ( ) const

inline

getAtom1Index()

std::size_t CDPL::ForceField::MMFF94TorsionInteraction::getAtom1Index ( ) const

inline

getAtom2Index()

std::size_t CDPL::ForceField::MMFF94TorsionInteraction::getAtom2Index ( ) const

inline

getAtom3Index()

std::size_t CDPL::ForceField::MMFF94TorsionInteraction::getAtom3Index ( ) const

inline

getAtom4Index()

std::size_t CDPL::ForceField::MMFF94TorsionInteraction::getAtom4Index ( ) const

inline

getTorsionTypeIndex()

unsigned int CDPL::ForceField::MMFF94TorsionInteraction::getTorsionTypeIndex ( ) const

inline

getTorsionParameter1()

double CDPL::ForceField::MMFF94TorsionInteraction::getTorsionParameter1 ( ) const

inline

getTorsionParameter2()

double CDPL::ForceField::MMFF94TorsionInteraction::getTorsionParameter2 ( ) const

inline

getTorsionParameter3()

double CDPL::ForceField::MMFF94TorsionInteraction::getTorsionParameter3 ( ) const

inline

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

• MMFF94TorsionInteraction.hpp