Detailed Description
Interface for a class that calculates a total energy.
Definition at line 23 of file EnergyCalculator.h.
#include <EnergyCalculator.h>
Public Member Functions | |
| virtual void | computeEnergy ()=0 |
| Calculate the total nonBonded pair energy for the associated System. More... | |
| virtual void | unsetEnergy () |
| Mark the energy as unknown. More... | |
| double | energy () |
| Return the energy contribution, compute if necessary. More... | |
Member Function Documentation
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pure virtual |
Calculate the total nonBonded pair energy for the associated System.
Implemented in McMd::AnglePotentialImpl< Interaction >, McMd::DihedralPotentialImpl< Interaction >, McMd::MdPairPotentialImpl< Interaction >, McMd::MdEwaldPairPotentialImpl< Interaction >, McMd::McPairPotentialImpl< Interaction >, McMd::BondPotentialImpl< Interaction >, McMd::LinkPotentialImpl< Interaction >, McMd::ExternalPotentialImpl< Interaction >, McMd::ColVarPotentialTmpl< ColVarType, BiasType >, McMd::SpecialPotentialFacade< PotentialType, FactoryType >, and McMd::SpecialPotentialFacade< ExternalPotential, ExternalFactory >.
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virtual |
Mark the energy as unknown.
Reimplemented in McMd::MdEwaldPairPotentialImpl< Interaction >, and McMd::ColVarPotentialTmpl< ColVarType, BiasType >.
Definition at line 18 of file EnergyCalculator.cpp.
Referenced by McMd::ColVarPotentialTmpl< ColVarType, BiasType >::unsetEnergy(), McMd::McSystem::unsetPotentialEnergies(), and McMd::MdSystem::unsetPotentialEnergy().
| double McMd::EnergyCalculator::energy | ( | ) |
Return the energy contribution, compute if necessary.
Return the precalculated total pair energy for this System.
If necessary, this function calls computeEnergy() and stores the value before returning stored value.
Definition at line 24 of file EnergyCalculator.cpp.
Referenced by McMd::LinkPotentialImpl< Interaction >::atomEnergy(), McMd::BondPotentialImpl< Interaction >::atomEnergy(), McMd::McPairPotentialImpl< Interaction >::atomEnergy(), McMd::DihedralPotentialImpl< Interaction >::atomEnergy(), McMd::AnglePotentialImpl< Interaction >::atomEnergy(), McMd::ExternalPotentialImpl< Interaction >::computeEnergy(), McMd::LinkPotentialImpl< Interaction >::computeEnergy(), McMd::BondPotentialImpl< Interaction >::computeEnergy(), McMd::McPairPotentialImpl< Interaction >::computeEnergy(), McMd::MdPairPotentialImpl< Interaction >::computeEnergy(), McMd::DihedralPotentialImpl< Interaction >::computeEnergy(), McMd::AnglePotentialImpl< Interaction >::computeEnergy(), McMd::McPairPotentialImpl< Interaction >::moleculeEnergy(), and McMd::DihedralPotentialImpl< Interaction >::save().
The documentation for this class was generated from the following files:
