Chemical Data Processing Library C++ API - Version 1.1.1
Public Member Functions | List of all members
CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::Entry Class Reference

#include <MMFF94DefaultStretchBendParameterTable.hpp>

Public Member Functions

 Entry ()
 
 Entry (unsigned int term_atom1_pte_row, unsigned int ctr_atom_pte_row, unsigned int term_atom2_pte_row, double ijk_force_const, double kji_force_const)
 
unsigned int getTerminalAtom1PTERow () const
 
unsigned int getCenterAtomPTERow () const
 
unsigned int getTerminalAtom2PTERow () const
 
double getIJKForceConstant () const
 
double getKJIForceConstant () const
 
 operator bool () const
 

Constructor & Destructor Documentation

◆ Entry() [1/2]

CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::Entry::Entry ( )

◆ Entry() [2/2]

CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::Entry::Entry ( unsigned int  term_atom1_pte_row,
unsigned int  ctr_atom_pte_row,
unsigned int  term_atom2_pte_row,
double  ijk_force_const,
double  kji_force_const 
)

Member Function Documentation

◆ getTerminalAtom1PTERow()

unsigned int CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::Entry::getTerminalAtom1PTERow ( ) const

◆ getCenterAtomPTERow()

unsigned int CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::Entry::getCenterAtomPTERow ( ) const

◆ getTerminalAtom2PTERow()

unsigned int CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::Entry::getTerminalAtom2PTERow ( ) const

◆ getIJKForceConstant()

double CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::Entry::getIJKForceConstant ( ) const

◆ getKJIForceConstant()

double CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::Entry::getKJIForceConstant ( ) const

◆ operator bool()

CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::Entry::operator bool ( ) const

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