modularsimulatorinterfaces.h File Reference

#include <functional>
#include <memory>
#include <optional>
#include "gromacs/math/matrix.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/checkpointdata.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/exceptions.h"

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Description

Declares the main interfaces used by the modular simulator.

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

Classes
class	gmx::ArrayRef< typename >
	STL-like interface to a C array of T (or part of a std container of T). More...
class	gmx::SignallerBuilder< Signaller >
	Builder for signallers. More...
class	gmx::ISimulatorElement
	The general interface for elements of the modular simulator. More...
class	gmx::ISignaller
	The general Signaller interface. More...
class	gmx::INeighborSearchSignallerClient
	Interface for clients of the NeighborSearchSignaller. More...
class	gmx::ILastStepSignallerClient
	Interface for clients of the LastStepSignaller. More...
class	gmx::ILoggingSignallerClient
	Interface for clients of the LoggingSignaller. More...
class	gmx::IEnergySignallerClient
	Interface for clients of the EnergySignaller. More...
class	gmx::ITrajectorySignallerClient
	Interface for signaller clients of the TrajectoryElement. More...
class	gmx::ITrajectoryWriterClient
	Interface for writer clients of the TrajectoryElement. More...
class	gmx::ITopologyHolderClient
	Client requiring read access to the local topology. More...
class	gmx::ICheckpointHelperClient
	Client that needs to store data during checkpointing. More...
class	gmx::ElementNotFoundError
	Exception class signalling that a requested element was not found. More...
class	gmx::MissingElementConnectionError
	Exception class signalling that elements were not connected properly. More...
class	gmx::SimulationAlgorithmSetupError
	Exception class signalling that the ModularSimulatorAlgorithm was set up in an incompatible way. More...
class	gmx::CheckpointError
	Exception class signalling an error in reading or writing modular checkpoints. More...
struct	gmx::PropagatorTag
	Strong type used to name propagators. More...
struct	gmx::TimeStep
	Strong type used to denote propagation time steps. More...
struct	gmx::Offset
	Strong type used to denote scheduling offsets. More...
struct	gmx::PropagatorConnection
	Information needed to connect a propagator to a temperature and / or pressure coupling element. More...
class	gmx::IDomDecHelperClient
	Client interface of the DomDecHelper class. More...

Typedefs
using	gmx::Time = double
	Simulation time.
typedef std::function< void()>	gmx::SimulatorRunFunction
	The function type that can be scheduled to be run during the simulator run.
typedef std::function< void(SimulatorRunFunction)>	gmx::RegisterRunFunction
	The function type that allows to register run functions.
typedef std::function< void(Step, Time, const RegisterRunFunction &)>	gmx::SchedulingFunction
	The function type scheduling run functions for a step / time using a RegisterRunFunction reference.
typedef std::function< void(Step, Time)>	gmx::SignallerCallback
	The function type that can be registered to signallers for callback.
typedef std::function< void(gmx_mdoutf *, Step, Time, bool, bool)>	gmx::ITrajectoryWriterCallback
	Function type for trajectory writing clients.
typedef std::function< void(Step)>	gmx::PropagatorCallback
	Generic callback to the propagator.
typedef std::function< void()>	gmx::DomDecCallback
	Callback used by the DomDecHelper object to inform clients about system re-partitioning.
using	gmx::ReferenceTemperatureCallback = std::function< void(ArrayRef< const real >, ReferenceTemperatureChangeAlgorithm algorithm)>
	Callback updating the reference temperature.

Enumerations
enum	gmx::EnergySignallerEvent { EnergyCalculationStep, VirialCalculationStep, FreeEnergyCalculationStep }
	The energy events signalled by the EnergySignaller.
enum	gmx::TrajectoryEvent { StateWritingStep, EnergyWritingStep }
	The trajectory writing events.
enum	gmx::ModularSimulatorBuilderState { AcceptingClientRegistrations, NotAcceptingClientRegistrations }
	Enum allowing builders to store whether they can accept client registrations.
enum	gmx::ReportPreviousStepConservedEnergy { Yes, No, Count }
	Enum describing whether an element is reporting conserved energy from the previous step.