Description

Class holding data used by the Nose-Hoover chains.

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

This class manages these extra degrees of freedom. It controls access (making sure that only one element has write access at a time), 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
	NoseHooverChainsData (int numTemperatureGroups, real couplingTimeStep, int chainLength, ArrayRef< const real > referenceTemperature, ArrayRef< const real > couplingTime, ArrayRef< const real > numDegreesOfFreedom, NhcUsage nhcUsage)
	Constructor.

	~NoseHooverChainsData ()
	Explicit default destructor.

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

real	applyNhc (int temperatureGroup, double propagationTimeStep, real currentKineticEnergy)
	Propagate the NHC degrees of freedom for a temperature group and return its current velocity scaling value. More...

int	numTemperatureGroups () const
	The number of temperature groups.

bool	isAtFullCouplingTimeStep () const
	Whether the NHC degrees of freedom are at a full coupling time step.

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.

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

Static Public Member Functions
static void	build (NhcUsage nhcUsage, LegacySimulatorData legacySimulatorData, ModularSimulatorAlgorithmBuilderHelper builderHelper, EnergyData *energyData)
	Build object and store in builder helper object.

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

Member Function Documentation

real gmx::NoseHooverChainsData::applyNhc	(	int	temperatureGroup,
		double	propagationTimeStep,
		real	currentKineticEnergy
	)

Propagate the NHC degrees of freedom for a temperature group and return its current velocity scaling value.

Parameters

temperatureGroup	The temperature group to be propagated
propagationTimeStep	The time step by which the DOF are propagated
currentKineticEnergy	The current kinetic energy of the temperature group

Returns: The current velocity scaling value for the temperature group

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

src/gromacs/modularsimulator/nosehooverchains.h
src/gromacs/modularsimulator/nosehooverchains.cpp

Description

Public Member Functions

Static Public Member Functions

Member Function Documentation