simulatoralgorithm.h File Reference

#include <any>
#include <map>
#include <optional>
#include <string>
#include <typeinfo>
#include "gromacs/mdrun/isimulator.h"
#include "gromacs/mdtypes/observablesreducer.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/utility/exceptions.h"
#include "checkpointhelper.h"
#include "domdechelper.h"
#include "freeenergyperturbationdata.h"
#include "modularsimulatorinterfaces.h"
#include "pmeloadbalancehelper.h"
#include "signallers.h"
#include "topologyholder.h"
#include "trajectoryelement.h"

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Description

Provides the modular simulator algorithm.

Defines the ModularSimulatorAlgorithm class and its builder.

Author

Pascal Merz pasca.nosp@m.l.me.nosp@m.rz@me.nosp@m..com

This header is only used within the modular simulator module. Moving forward, the ModularSimulatorAlgorithmBuilder could be exposed to allow users to create custom algorithm - currently algorithms are only created an used by the ModularSimulator, meaning that this file is not exposed outside of the modular simulator module.

Classes
class	gmx::Propagator< integrationStage >
	Propagator element. More...
class	gmx::ModularSimulatorAlgorithm
	The modular simulator. More...
class	gmx::GlobalCommunicationHelper
	Helper container with data connected to global communication. More...
class	gmx::ModularSimulatorAlgorithmBuilderHelper
	Helper for element addition. More...
class	gmx::ModularSimulatorAlgorithmBuilder
	Builder for ModularSimulatorAlgorithm objects. More...

Functions
template<typename Element , typename... Args>
ISimulatorElement *	gmx::getElementPointer (LegacySimulatorData *legacySimulatorData, ModularSimulatorAlgorithmBuilderHelper *builderHelper, StatePropagatorData *statePropagatorData, EnergyData *energyData, FreeEnergyPerturbationData *freeEnergyPerturbationData, GlobalCommunicationHelper *globalCommunicationHelper, ObservablesReducer *observablesReducer, Args &&...args)
	Factory function for elements that can be added via ModularSimulatorAlgorithmBuilder: Get a pointer to an object of type Element to add to the call list. More...
template<typename Base , typename Element >
static std::enable_if_t < std::is_base_of< Base, Element >::value, Base * >	gmx::castOrNull (Element *element)
	Returns a pointer casted to type Base if the Element is derived from Base.
template<typename Base , typename Element >
static std::enable_if_t <!std::is_base_of< Base, Element >::value, Base * >	gmx::castOrNull (Element gmx_unused *element)
	Returns a nullptr of type Base if Element is not derived from Base.