Chemical Data Processing Library C++ API - Version 1.1.1
Public Member Functions | List of all members
CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::Entry Class Reference

#include <MMFF94PartialBondChargeIncrementTable.hpp>

Public Member Functions

 Entry ()
 
 Entry (unsigned int atom_type, double part_bond_chg_inc, double form_chg_adj_factor)
 
unsigned int getAtomType () const
 
double getPartialChargeIncrement () const
 
double getFormalChargeAdjustmentFactor () const
 
 operator bool () const
 

Constructor & Destructor Documentation

◆ Entry() [1/2]

CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::Entry::Entry ( )

◆ Entry() [2/2]

CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::Entry::Entry ( unsigned int  atom_type,
double  part_bond_chg_inc,
double  form_chg_adj_factor 
)

Member Function Documentation

◆ getAtomType()

unsigned int CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::Entry::getAtomType ( ) const

◆ getPartialChargeIncrement()

double CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::Entry::getPartialChargeIncrement ( ) const

◆ getFormalChargeAdjustmentFactor()

double CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::Entry::getFormalChargeAdjustmentFactor ( ) const

◆ operator bool()

CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::Entry::operator bool ( ) const

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