Description

Trajectory element signals and handles trajectory writing.

The trajectory element is both a signaller and a simulator element.

During signalling phase, it checks whether the current step is a writing step for either the energy or the state (position, velocity, forces) trajectory. It then notifies the signaller clients of the upcoming step.

For the simulator run, the element registers a run function at trajectory writing steps. Trajectory writing is done using a client system - the element only prepares the output struct, and passes it to the clients who write their part of the trajectory.

Public Member Functions
int	tngBoxOut () const
	Get the box writeout frequency for TNG.

int	tngLambdaOut () const
	Get the lambda writeout frequency for TNG.

int	tngBoxOutCompressed () const
	Get the compressed box writeout frequency for TNG.

int	tngLambdaOutCompressed () const
	Get the compressed lambda writeout frequency for TNG.

void	elementSetup () override
	Prepare trajectory writer. More...

void	scheduleTask (Step step, Time time, const RegisterRunFunction &registerRunFunction) override
	Register run function for step / time. More...

void	elementTeardown () override
	Teardown trajectory writer. More...

Public Member Functions inherited from gmx::ISimulatorElement
virtual	~ISimulatorElement ()=default
	Standard virtual destructor.

Public Member Functions inherited from gmx::ILoggingSignallerClient
virtual	~ILoggingSignallerClient ()=default
	Standard virtual destructor.

Public Member Functions inherited from gmx::ITrajectorySignallerClient
virtual	~ITrajectorySignallerClient ()=default
	Standard virtual destructor.

Friends
class	TrajectoryElementBuilder

Additional Inherited Members

Member Function Documentation

void gmx::TrajectoryElement::elementSetup ( )

overridevirtual

Prepare trajectory writer.

During setup, the trajectory writer will query the writer clients for their callbacks. It will also call the setup methods of the different clients. To be run before the main simulator run, but after all clients were registered.

Implements gmx::ISimulatorElement.

void gmx::TrajectoryElement::elementTeardown ( )

overridevirtual

Teardown trajectory writer.

During teardown, the trajectory writer will call the teardown methods of the clients and perform some additional clean-up. To be run after the main simulator run.

Implements gmx::ISimulatorElement.

void gmx::TrajectoryElement::scheduleTask	(	Step	step,
		Time	time,
		const RegisterRunFunction &	registerRunFunction
	)

overridevirtual

Register run function for step / time.

Registers a trajectory writing function if the current step / time is either a state or energy writing step, as defined by the signaller

Parameters

step	The step number
time	The time
registerRunFunction	Function allowing to register a run function

Implements gmx::ISimulatorElement.

The documentation for this class was generated from the following files:

src/gromacs/modularsimulator/trajectoryelement.h
src/gromacs/modularsimulator/trajectoryelement.cpp

Description

Public Member Functions

Friends

Additional Inherited Members

Member Function Documentation