Chemical Data Processing Library C++ API - Version 1.1.1
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#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 |
CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::MMFF94EnergyCalculator | ( | ) |
CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::MMFF94EnergyCalculator | ( | const MMFF94InteractionData & | ia_data | ) |
void CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::setEnabledInteractionTypes | ( | unsigned int | types | ) |
unsigned int CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getEnabledInteractionTypes | ( | ) | const |
void CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::setup | ( | const MMFF94InteractionData & | ia_data | ) |
const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::operator() | ( | const CoordsArray & | coords | ) |
const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getTotalEnergy | ( | ) | const |
const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getBondStretchingEnergy | ( | ) | const |
const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getAngleBendingEnergy | ( | ) | const |
const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getStretchBendEnergy | ( | ) | const |
const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getOutOfPlaneBendingEnergy | ( | ) | const |
const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getTorsionEnergy | ( | ) | const |
const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getElectrostaticEnergy | ( | ) | const |
const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getVanDerWaalsEnergy | ( | ) | const |