Gromacs
2020-beta1
|
Declares the main interfaces used by the modular simulator.
Classes | |
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... | |
Typedefs | |
using | gmx::Step = int64_t |
Step number. | |
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::unique_ptr < SimulatorRunFunction > | gmx::SimulatorRunFunctionPtr |
Pointer to the function type that can be scheduled to be run during the simulator run. | |
typedef std::function< void(SimulatorRunFunctionPtr)> | gmx::RegisterRunFunction |
The function type that allows to register run functions. | |
typedef std::unique_ptr < RegisterRunFunction > | gmx::RegisterRunFunctionPtr |
Pointer to the function type that allows to register run functions. | |
typedef std::function< void(Step, Time)> | gmx::SignallerCallback |
The function type that can be registered to signallers for callback. | |
typedef std::unique_ptr < SignallerCallback > | gmx::SignallerCallbackPtr |
Pointer to the function type that can be registered to signallers for callback. | |
typedef std::function< void(gmx_mdoutf *, Step, Time)> | gmx::ITrajectoryWriterCallback |
Function type for trajectory writing clients. More... | |
typedef std::unique_ptr < ITrajectoryWriterCallback > | gmx::ITrajectoryWriterCallbackPtr |
Pointer to the function type for trajectory writing clients. | |
Enumerations | |
enum | gmx::EnergySignallerEvent { energyCalculationStep, virialCalculationStep, freeEnergyCalculationStep } |
The energy events signalled by the EnergySignaller. | |
enum | gmx::TrajectoryEvent { stateWritingStep, energyWritingStep } |
The trajectory writing events. | |