Chemical Data Processing Library C++ API - Version 1.1.1
Public Member Functions | List of all members
CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry Class Reference

#include <MMFF94AngleBendingParameterTable.hpp>

Public Member Functions

 Entry ()
 
 Entry (unsigned int angle_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom_type, unsigned int term_atom2_type, double force_const, double ref_angle)
 
unsigned int getAngleTypeIndex () const
 
unsigned int getTerminalAtom1Type () const
 
unsigned int getCenterAtomType () const
 
unsigned int getTerminalAtom2Type () const
 
double getForceConstant () const
 
double getReferenceAngle () const
 
 operator bool () const
 

Constructor & Destructor Documentation

◆ Entry() [1/2]

CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry::Entry ( )

◆ Entry() [2/2]

CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry::Entry ( unsigned int  angle_type_idx,
unsigned int  term_atom1_type,
unsigned int  ctr_atom_type,
unsigned int  term_atom2_type,
double  force_const,
double  ref_angle 
)

Member Function Documentation

◆ getAngleTypeIndex()

unsigned int CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry::getAngleTypeIndex ( ) const

◆ getTerminalAtom1Type()

unsigned int CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry::getTerminalAtom1Type ( ) const

◆ getCenterAtomType()

unsigned int CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry::getCenterAtomType ( ) const

◆ getTerminalAtom2Type()

unsigned int CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry::getTerminalAtom2Type ( ) const

◆ getForceConstant()

double CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry::getForceConstant ( ) const

◆ getReferenceAngle()

double CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry::getReferenceAngle ( ) const

◆ operator bool()

CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry::operator bool ( ) const

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