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

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