Chemical Data Processing Library C++ API - Version 1.1.1
Public Member Functions | List of all members
CDPL::ForceField::MMFF94GradientCalculator< ValueType > Class Template Reference

#include <MMFF94GradientCalculator.hpp>

Public Member Functions

 MMFF94GradientCalculator ()
 
 MMFF94GradientCalculator (const MMFF94InteractionData &ia_data, std::size_t num_atoms)
 
void setEnabledInteractionTypes (unsigned int types)
 
unsigned int getEnabledInteractionTypes () const
 
void setup (const MMFF94InteractionData &ia_data, std::size_t num_atoms)
 
template<typename CoordsArray >
const ValueType & operator() (const CoordsArray &coords)
 
template<typename CoordsArray , typename GradVector >
const ValueType & operator() (const CoordsArray &coords, GradVector &grad)
 
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
 
const Util::BitSetgetFixedAtomMask () const
 
void setFixedAtomMask (const Util::BitSet &mask)
 
void resetFixedAtomMask ()
 

Constructor & Destructor Documentation

◆ MMFF94GradientCalculator() [1/2]

template<typename ValueType >
CDPL::ForceField::MMFF94GradientCalculator< ValueType >::MMFF94GradientCalculator ( )

◆ MMFF94GradientCalculator() [2/2]

template<typename ValueType >
CDPL::ForceField::MMFF94GradientCalculator< ValueType >::MMFF94GradientCalculator ( const MMFF94InteractionData ia_data,
std::size_t  num_atoms 
)

Member Function Documentation

◆ setEnabledInteractionTypes()

template<typename ValueType >
void CDPL::ForceField::MMFF94GradientCalculator< ValueType >::setEnabledInteractionTypes ( unsigned int  types)

◆ getEnabledInteractionTypes()

template<typename ValueType >
unsigned int CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getEnabledInteractionTypes ( ) const

◆ setup()

template<typename ValueType >
void CDPL::ForceField::MMFF94GradientCalculator< ValueType >::setup ( const MMFF94InteractionData ia_data,
std::size_t  num_atoms 
)

◆ operator()() [1/2]

template<typename ValueType >
template<typename CoordsArray >
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::operator() ( const CoordsArray &  coords)

◆ operator()() [2/2]

template<typename ValueType >
template<typename CoordsArray , typename GradVector >
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::operator() ( const CoordsArray &  coords,
GradVector &  grad 
)

◆ getTotalEnergy()

template<typename ValueType >
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getTotalEnergy ( ) const

◆ getBondStretchingEnergy()

template<typename ValueType >
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getBondStretchingEnergy ( ) const

◆ getAngleBendingEnergy()

template<typename ValueType >
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getAngleBendingEnergy ( ) const

◆ getStretchBendEnergy()

template<typename ValueType >
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getStretchBendEnergy ( ) const

◆ getOutOfPlaneBendingEnergy()

template<typename ValueType >
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getOutOfPlaneBendingEnergy ( ) const

◆ getTorsionEnergy()

template<typename ValueType >
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getTorsionEnergy ( ) const

◆ getElectrostaticEnergy()

template<typename ValueType >
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getElectrostaticEnergy ( ) const

◆ getVanDerWaalsEnergy()

template<typename ValueType >
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getVanDerWaalsEnergy ( ) const

◆ getFixedAtomMask()

template<typename ValueType >
const Util::BitSet& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getFixedAtomMask ( ) const

◆ setFixedAtomMask()

template<typename ValueType >
void CDPL::ForceField::MMFF94GradientCalculator< ValueType >::setFixedAtomMask ( const Util::BitSet mask)

◆ resetFixedAtomMask()

template<typename ValueType >
void CDPL::ForceField::MMFF94GradientCalculator< ValueType >::resetFixedAtomMask ( )

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