Description

The current state of the Nose-Hoover chain degree of freedom for a temperature group.

Public Member Functions
	NoseHooverGroup (int chainLength, real referenceTemperature, real numDegreesOfFreedom, real couplingTime, real couplingTimeStep, NhcUsage nhcUsage)
	Constructor.

real	applyNhc (real currentKineticEnergy, real couplingTimeStep)
	Trotter operator for the NHC degrees of freedom.

template<CheckpointDataOperation operation>
void	doCheckpoint (CheckpointData< operation > *checkpointData)
	Save to or restore from a CheckpointData object.

void	broadcastCheckpointValues (const gmx_domdec_t *dd)
	Broadcast values read from checkpoint over DD ranks.

bool	isAtFullCouplingTimeStep () const
	Whether the coordinate time is at a full coupling time step.

void	calculateIntegral ()
	Update the value of the NHC integral with the current coordinates.

double	integral () const
	Return the current NHC integral for the group.

real	integralTime () const
	Return the current time of the NHC integral for the group.

void	updateReferenceTemperature (real temperature)
	Set the reference temperature.

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

Public Member Functions