Description

Class holding the extra dof and parameters used by the MTTK algorithm.

As the Trotter update is split in several sub-steps (i.e. is updated by several element instances), the MTTK degrees of freedom must be stored centrally rather than by the single elements.

This class manages these extra degrees of freedom. It controls access, keeps track of the current time stamp of the dofs, calculates the energy related to the dof at the requested times, and writes the data needed for restarts to checkpoint. As this is not implementing the ISimulatorElement interface, it is not part of the simulator loop, but relies on callbacks to perform its duties.

Public Member Functions
	MttkData (real ensembleTemperature, real referencePressure, real couplingTimeStep, real couplingTime, real initialVolume, real numDegreesOfFreedom, real simulationTimeStep, const tensor compressibility, const StatePropagatorData statePropagatorData, MttkPropagatorConnection mttkPropagatorConnection)
	Constructor.

	MttkData (const MttkData &other)
	Explicit copy constructor (interface has a standard destructor)

real	kineticEnergy () const
	The current kinetic energy of the MTTK degree of freedom.

void	scale (real scalingFactor, bool scalingAtFullCouplingTimeStep)
	Scale the MTTK dof velocity. More...

real	etaVelocity () const
	The current MTTK dof velocity.

void	setEtaVelocity (real etaVelocity, real etaVelocityTimeIncrement)
	Set a new MTTK velocity.

real	invEtaMass () const
	Get the inverse mass of the MTTK degree of freedom.

real	referencePressure () const
	Get the reference pressure.

rvec *	boxVelocities ()
	Pointer to the box velocities.

void	propagatorCallback (Step step) const
	Inform the propagators that scaling is needed.

void	saveCheckpointState (std::optional< WriteCheckpointData > checkpointData, const t_commrec *cr) override
	ICheckpointHelperClient write checkpoint implementation.

void	restoreCheckpointState (std::optional< ReadCheckpointData > checkpointData, const t_commrec *cr) override
	ICheckpointHelperClient read checkpoint implementation.

const std::string &	clientID () override
	ICheckpointHelperClient key implementation.

void	calculateIntegralIfNeeded ()
	Calculate the current value of the MTTK conserved energy if it is needed.

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

Static Public Member Functions
static void	build (LegacySimulatorData legacySimulatorData, ModularSimulatorAlgorithmBuilderHelper builderHelper, StatePropagatorData statePropagatorData, EnergyData energyData, const MttkPropagatorConnectionDetails &mttkPropagatorConnectionDetails)
	Build object and store in builder helper object.

static std::string	dataID ()
	Identifier used to store objects.

Member Function Documentation

void gmx::MttkData::scale	(	real	scalingFactor,
		bool	scalingAtFullCouplingTimeStep
	)

Scale the MTTK dof velocity.

Parameters

scalingFactor	The factor by which the velocity is scaled
scalingAtFullCouplingTimeStep	Whether the calling object is at full timestep (determines whether the integral is calculated)

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

src/gromacs/modularsimulator/mttk.h
src/gromacs/modularsimulator/mttk.cpp

Description

Public Member Functions

Static Public Member Functions

Member Function Documentation