Chemical Data Processing Library C++ API - Version 1.1.1
Public Member Functions | List of all members
CDPL::ForceField::MMFF94BondChargeIncrementTable::Entry Class Reference

#include <MMFF94BondChargeIncrementTable.hpp>

Public Member Functions

 Entry ()
 
 Entry (unsigned int bond_type_idx, unsigned int atom1_type, unsigned int atom2_type, double bond_chg_inc)
 
unsigned int getBondTypeIndex () const
 
unsigned int getAtom1Type () const
 
unsigned int getAtom2Type () const
 
double getChargeIncrement () const
 
 operator bool () const
 

Constructor & Destructor Documentation

◆ Entry() [1/2]

CDPL::ForceField::MMFF94BondChargeIncrementTable::Entry::Entry ( )

◆ Entry() [2/2]

CDPL::ForceField::MMFF94BondChargeIncrementTable::Entry::Entry ( unsigned int  bond_type_idx,
unsigned int  atom1_type,
unsigned int  atom2_type,
double  bond_chg_inc 
)

Member Function Documentation

◆ getBondTypeIndex()

unsigned int CDPL::ForceField::MMFF94BondChargeIncrementTable::Entry::getBondTypeIndex ( ) const

◆ getAtom1Type()

unsigned int CDPL::ForceField::MMFF94BondChargeIncrementTable::Entry::getAtom1Type ( ) const

◆ getAtom2Type()

unsigned int CDPL::ForceField::MMFF94BondChargeIncrementTable::Entry::getAtom2Type ( ) const

◆ getChargeIncrement()

double CDPL::ForceField::MMFF94BondChargeIncrementTable::Entry::getChargeIncrement ( ) const

◆ operator bool()

CDPL::ForceField::MMFF94BondChargeIncrementTable::Entry::operator bool ( ) const

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