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gmx::NoseHooverGroup Class Referencefinal

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: