Chemical Data Processing Library C++ API - Version 1.1.1
Public Member Functions | List of all members
CDPL::ForceField::MMFF94EnergyCalculator< ValueType > Class Template Reference

#include <MMFF94EnergyCalculator.hpp>

Public Member Functions

 MMFF94EnergyCalculator ()
 
 MMFF94EnergyCalculator (const MMFF94InteractionData &ia_data)
 
void setEnabledInteractionTypes (unsigned int types)
 
unsigned int getEnabledInteractionTypes () const
 
void setup (const MMFF94InteractionData &ia_data)
 
template<typename CoordsArray >
const ValueType & operator() (const CoordsArray &coords)
 
const ValueType & getTotalEnergy () const
 
const ValueType & getBondStretchingEnergy () const
 
const ValueType & getAngleBendingEnergy () const
 
const ValueType & getStretchBendEnergy () const
 
const ValueType & getOutOfPlaneBendingEnergy () const
 
const ValueType & getTorsionEnergy () const
 
const ValueType & getElectrostaticEnergy () const
 
const ValueType & getVanDerWaalsEnergy () const
 

Constructor & Destructor Documentation

◆ MMFF94EnergyCalculator() [1/2]

template<typename ValueType >
CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::MMFF94EnergyCalculator ( )

◆ MMFF94EnergyCalculator() [2/2]

template<typename ValueType >
CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::MMFF94EnergyCalculator ( const MMFF94InteractionData ia_data)

Member Function Documentation

◆ setEnabledInteractionTypes()

template<typename ValueType >
void CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::setEnabledInteractionTypes ( unsigned int  types)

◆ getEnabledInteractionTypes()

template<typename ValueType >
unsigned int CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getEnabledInteractionTypes ( ) const

◆ setup()

template<typename ValueType >
void CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::setup ( const MMFF94InteractionData ia_data)

◆ operator()()

template<typename ValueType >
template<typename CoordsArray >
const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::operator() ( const CoordsArray &  coords)

◆ getTotalEnergy()

template<typename ValueType >
const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getTotalEnergy ( ) const

◆ getBondStretchingEnergy()

template<typename ValueType >
const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getBondStretchingEnergy ( ) const

◆ getAngleBendingEnergy()

template<typename ValueType >
const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getAngleBendingEnergy ( ) const

◆ getStretchBendEnergy()

template<typename ValueType >
const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getStretchBendEnergy ( ) const

◆ getOutOfPlaneBendingEnergy()

template<typename ValueType >
const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getOutOfPlaneBendingEnergy ( ) const

◆ getTorsionEnergy()

template<typename ValueType >
const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getTorsionEnergy ( ) const

◆ getElectrostaticEnergy()

template<typename ValueType >
const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getElectrostaticEnergy ( ) const

◆ getVanDerWaalsEnergy()

template<typename ValueType >
const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getVanDerWaalsEnergy ( ) const

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