Chemical Data Processing Library C++ API - Version 1.1.1
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#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::BitSet & | getFixedAtomMask () const |
void | setFixedAtomMask (const Util::BitSet &mask) |
void | resetFixedAtomMask () |
CDPL::ForceField::MMFF94GradientCalculator< ValueType >::MMFF94GradientCalculator | ( | ) |
CDPL::ForceField::MMFF94GradientCalculator< ValueType >::MMFF94GradientCalculator | ( | const MMFF94InteractionData & | ia_data, |
std::size_t | num_atoms | ||
) |
void CDPL::ForceField::MMFF94GradientCalculator< ValueType >::setEnabledInteractionTypes | ( | unsigned int | types | ) |
unsigned int CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getEnabledInteractionTypes | ( | ) | const |
void CDPL::ForceField::MMFF94GradientCalculator< ValueType >::setup | ( | const MMFF94InteractionData & | ia_data, |
std::size_t | num_atoms | ||
) |
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::operator() | ( | const CoordsArray & | coords | ) |
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::operator() | ( | const CoordsArray & | coords, |
GradVector & | grad | ||
) |
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getTotalEnergy | ( | ) | const |
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getBondStretchingEnergy | ( | ) | const |
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getAngleBendingEnergy | ( | ) | const |
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getStretchBendEnergy | ( | ) | const |
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getOutOfPlaneBendingEnergy | ( | ) | const |
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getTorsionEnergy | ( | ) | const |
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getElectrostaticEnergy | ( | ) | const |
const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getVanDerWaalsEnergy | ( | ) | const |
const Util::BitSet& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getFixedAtomMask | ( | ) | const |
void CDPL::ForceField::MMFF94GradientCalculator< ValueType >::setFixedAtomMask | ( | const Util::BitSet & | mask | ) |
void CDPL::ForceField::MMFF94GradientCalculator< ValueType >::resetFixedAtomMask | ( | ) |