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

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