Chemical Data Processing Library C++ API - Version 1.1.1
Public Member Functions | List of all members
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

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