Propagates constant-temperature dynamics with Nose-Hoover coupling. More...

#include <CudaNoseHooverIntegrator.h>

Inheritance diagram for CudaNoseHooverIntegrator:

Public Member Functions
	CudaNoseHooverIntegrator (const double timeStep)
	Constructs an unattached Nose-Hoover integrator.

void	setReferenceTemperature (const double referenceTemperature)
	Sets the Nose-Hoover reference temperature.

void	setNoseHooverPistonMass (const double noseHooverPistonMass)
	Sets the scalar Nose-Hoover coupling mass.

void	setNoseHooverPistonVelocity (const double noseHooverPistonVelocity)
	Sets the current Nose-Hoover extended-variable velocity.

void	setNoseHooverPistonVelocityPrevious (const double noseHooverPistonVelocityPrevious)
	Sets the previous Nose-Hoover extended-variable velocity.

void	setNoseHooverPistonForce (const double noseHooverPistonForce)
	Sets the current Nose-Hoover velocity-increment state.

void	setNoseHooverPistonForcePrevious (const double noseHooverPistonForcePrevious)
	Sets the previous Nose-Hoover velocity-increment state.

void	setMaxPredictorCorrectorIterations (const int maxPredictorCorrectorIterations)
	Sets the number of Nose-Hoover predictor-corrector iterations.

void	useOldTemperature (const bool usingOldTemperature)
	Selects the on-step temperature estimator.

void	resetAverageTemperature (void)
	Resets both running-temperature values and their sample count.

double	getReferenceTemperature (void) const
	Returns the reference temperature.

bool	usingOldTemperature (void) const
	Returns the native temperature-estimator selector.

const CudaContainer< double > &	getNoseHooverPistonMass (void) const
	Returns the scalar coupling-mass container.

const CudaContainer< double > &	getNoseHooverPistonVelocity (void) const
	Returns the current extended-variable velocity container.

const CudaContainer< double > &	getNoseHooverPistonVelocityPrevious (void) const
	Returns the previous extended-variable velocity container.

const CudaContainer< double > &	getNoseHooverPistonForce (void) const
	Returns the current velocity-increment container.

const CudaContainer< double > &	getNoseHooverPistonForcePrevious (void) const
	Returns the previous velocity-increment container.

int	getMaxPredictorCorrectorIterations (void) const
	Returns the predictor-corrector iteration count.

const CudaContainer< double > &	getKineticEnergy (void) const
	Returns both kinetic-energy estimators.

const CudaContainer< double > &	getAverageTemperature (void) const
	Returns both running-temperature estimators.

CudaContainer< double > &	getNoseHooverPistonMass (void)
	Returns mutable scalar coupling-mass storage.

CudaContainer< double > &	getNoseHooverPistonVelocity (void)
	Returns mutable current extended-variable velocity storage.

CudaContainer< double > &	getNoseHooverPistonVelocityPrevious (void)
	Returns mutable previous extended-variable velocity storage.

CudaContainer< double > &	getNoseHooverPistonForce (void)
	Returns mutable current velocity-increment storage.

CudaContainer< double > &	getNoseHooverPistonForcePrevious (void)
	Returns mutable previous velocity-increment storage.

CudaContainer< double > &	getKineticEnergy (void)
	Returns mutable kinetic-energy storage.

CudaContainer< double > &	getAverageTemperature (void)
	Returns mutable running-temperature storage.

double	getInstantaneousTemperature (void)
	Computes the selected instantaneous temperature.

Public Member Functions inherited from CudaIntegrator
	CudaIntegrator (void)
	Constructs an unattached base integrator with no time step.

	CudaIntegrator (const double timeStep)
	Constructs an unattached integrator with a time step.

	CudaIntegrator (const double timeStep, const int debugPrintFrequency)
	Constructs an integrator with a time step and debug interval.

virtual	~CudaIntegrator (void) noexcept
	Destroys the base integrator and its CUDA streams.

double	getTimeStep (void) const
	Returns the public integrator time step.

void	setTimeStep (const double dt)
	Sets the public integrator time step.

virtual void	setCharmmContext (std::shared_ptr< CharmmContext > ctx) final
	Attaches a context and initializes concrete integrator state.

const std::shared_ptr< CharmmContext >	getCharmmContext (void) const
	Returns the retained context from a const integrator.

std::shared_ptr< CharmmContext >	getCharmmContext (void)
	Returns the retained context from a mutable integrator.

virtual void	initialize (void) final
	Reinitializes concrete integrator state from the attached context.

virtual void	initializeFromRestartFile (const std::filesystem::path &rstFilePath) final
	Initializes concrete integrator state from a restart file.

virtual void	propagateOneStep (void) final
	Propagates one concrete dynamics step without base-loop bookkeeping.

void	propagate (const int numSteps)
	Propagates dynamics and invokes scheduled subscriber updates.

void	setDebugPrintFrequency (const int freq)
	Sets the concrete-integrator debug-calculation interval.

void	setNonbondedListUpdateFrequency (const int freq)
	Sets the nonbonded neighbor-list update interval.

void	subscribe (std::shared_ptr< Subscriber > sub)
	Attaches one subscriber and caches its reporting interval.

void	subscribe (const std::vector< std::shared_ptr< Subscriber > > &sublist)
	Attaches subscribers sequentially in vector order.

void	unsubscribe (std::shared_ptr< Subscriber > sub)
	Removes one subscriber and its cached reporting interval.

void	unsubscribe (const std::vector< std::shared_ptr< Subscriber > > &sublist)
	Removes subscribers sequentially in vector order.

const std::vector< std::shared_ptr< Subscriber > > &	getSubscribers (void) const
	Returns the attached subscriber array.

std::vector< std::shared_ptr< Subscriber > > &	getSubscribers (void)
	Returns mutable access to the attached subscriber array.

const std::vector< int > &	getReportFreqList (void) const
	Returns the cached subscriber-frequency array.

std::vector< int > &	getReportFreqList (void)
	Returns mutable access to cached subscriber frequencies.

void	setRemoveCenterOfMassFrequency (const int freq)
	Sets the center-of-mass-removal interval.

const CudaContainer< double4 > &	getCoordsDelta (void) const
	Returns the current half-step displacement container.

CudaContainer< double4 > &	getCoordsDelta (void)
	Returns mutable current half-step displacement storage.

const CudaContainer< double4 > &	getCoordsDeltaPrevious (void) const
	Returns the previous half-step displacement container.

CudaContainer< double4 > &	getCoordsDeltaPrevious (void)
	Returns mutable previous half-step displacement storage.

virtual std::map< std::string, std::string >	getIntegratorDescriptors (void)
	Returns key/value descriptors for the concrete integrator.

int	getCurrentPropagatedStep (void) const
	Returns the wrapped completed-step counter.

unsigned long long int	getTotNumSteps (void) const
	Returns the total number of requested propagation steps.

int	getNumSteps (void) const
	Returns the most recently requested propagation length.

Protected Member Functions
void	initializeImpl (void) override
	Allocates and initializes Nose-Hoover state from the context.

void	initializeFromRestartFileImpl (const std::filesystem::path &rstFilePath) override
	Restores Nose-Hoover state from a CHARMM-style restart file.

void	propagateOneStepImpl (void) override
	Executes one synchronized Nose-Hoover propagation step.

double	computeNoseHooverPistonMass (void)
	Computes the default numeric coupling mass.

void	removeCenterOfMassMotion (void)
	Removes mass-weighted center-of-mass displacement.

Protected Member Functions inherited from CudaIntegrator
void	requirePropagationReady (void) const
	Validates shared state required for propagation.

void	reportIfNeeded (const int istep)
	Invokes subscribers scheduled for one local propagation step.

Protected Attributes
double	m_ReferenceTemperature
	Stores the reference temperature in kelvin.

CudaContainer< double >	m_NoseHooverPistonMass
	Stores the one-element Nose-Hoover coupling mass.

CudaContainer< double >	m_NoseHooverPistonVelocity
	Stores the current one-element extended-variable velocity.

CudaContainer< double >	m_NoseHooverPistonVelocityPrevious
	Stores the previous extended-variable velocity.

CudaContainer< double >	m_NoseHooverPistonForce
	Stores the current extended-variable velocity increment.

CudaContainer< double >	m_NoseHooverPistonForcePrevious
	Stores the previous extended-variable velocity increment.

CudaContainer< double4 >	m_CoordsDeltaPredicted
	Stores one predicted `double4` displacement per context atom.

int	m_MaxPredictorCorrectorIterations
	Stores the positive predictor-corrector iteration count.

int	m_AverageWindowSize
	Stores the number of samples accumulated into running averages.

CudaContainer< double >	m_KineticEnergy
	Stores two kinetic-energy estimators in kilocalories per mole.

CudaContainer< double >	m_KineticEnergyPartialSums
	Stores per-block partial sums for both kinetic estimators.

CudaContainer< double >	m_AverageTemperature
	Stores two running-temperature estimators in kelvin.

bool	m_UsingOldTemperature
	Selects element 1 instead of element 0 for native feedback.

Protected Attributes inherited from CudaIntegrator
double	m_TimeStep
	Stores the internal time step in AKMA time.

double	m_Timfac
	Stores the picoseconds-to-AKMA-time conversion factor.

int	m_DebugPrintFrequency
	Stores the non-negative concrete debug-calculation interval.

std::shared_ptr< CharmmContext >	m_Context
	Retains the context attached to this integrator.

int	m_StepsSinceNeighborListUpdate
	Stores the current per-call neighbor-list scheduling counter.

int	m_CurrentPropagatedStep
	Stores the wrapped number of completed base-loop steps.

unsigned long long int	m_TotNumSteps
	Stores the accumulated number of requested propagation steps.

int	m_NumSteps
	Stores the most recently accepted propagation request length.

std::shared_ptr< CudaHolonomicConstraint >	m_HolonomicConstraint
	Retains the optional holonomic-constraint helper.

CudaContainer< double4 >	m_CoordsRef
	Stores per-atom reference coordinates used by concrete steps.

CudaContainer< double4 >	m_CoordsDelta
	Stores current half-step displacements.

CudaContainer< double4 >	m_CoordsDeltaPrevious
	Stores previous half-step displacements.

std::shared_ptr< cudaStream_t >	m_IntegratorStream
	Owns the primary CUDA stream used by concrete integrator work.

std::shared_ptr< cudaStream_t >	m_IntegratorMemcpyStream
	Owns a reserved CUDA memcpy stream.

bool	m_UsingHolonomicConstraints
	Stores the constraint setting captured during context attachment.

std::vector< std::shared_ptr< Subscriber > >	m_Subscribers
	Retains subscribers in callback order.

std::vector< int >	m_ReportFreqList
	Stores the frequency snapshot for each attached subscriber.

int	m_NonbondedListUpdateFrequency
	Stores the positive nonbonded-list update interval in steps.

int	m_RemoveCenterOfMassFrequency
	Stores the positive center-of-mass-removal interval in steps.

std::string	m_IntegratorTypeName
	Stores the concrete integrator label used by subscribers.

Detailed Description

Propagates constant-temperature dynamics with Nose-Hoover coupling.

The integrator maintains one Nose-Hoover extended variable, two kinetic energy estimators, two running-temperature estimators, and a predictor-corrector displacement buffer. Context attachment initializes the derived state and calculates a default coupling mass when no explicit mass has been supplied.

Warning: Treat the class as non-copyable. Its base owns CUDA streams whose implicit copy semantics are unsafe.

See also: cuda_integrators

Constructor & Destructor Documentation

◆ CudaNoseHooverIntegrator()

CudaNoseHooverIntegrator::CudaNoseHooverIntegrator ( const double timeStep )

Constructs an unattached Nose-Hoover integrator.

Parameters

[in] timeStep Finite positive time step in picoseconds.

Exceptions

ApoCharmmError	With code `ApoCharmmErrorCode::InvalidArgument` if `timeStep` is non-finite or not positive.
ApoCharmmError	With code `ApoCharmmErrorCode::Cuda` if stream or fixed-state allocation fails.
std::bad_alloc	If host or stream-owner allocation fails.

Postcondition: The reference temperature is 300 K, the maximum predictor-corrector count is three, the old-temperature selector is false, and the running averages are zero.

Member Function Documentation

◆ computeNoseHooverPistonMass()

double CudaNoseHooverIntegrator::computeNoseHooverPistonMass ( void )

protected

Computes the default numeric coupling mass.

Returns: 0.2 times the sum of context atom masses. The exact dimensional convention of the returned extended-system value is not established by the repository.

◆ getAverageTemperature() [1/2]

CudaContainer< double > & CudaNoseHooverIntegrator::getAverageTemperature ( void )

Returns mutable running-temperature storage.

Returns: Borrowed mutable alias to the two-element container.

Warning: Preserve the two-element estimator layout.

◆ getAverageTemperature() [2/2]

const CudaContainer< double > & CudaNoseHooverIntegrator::getAverageTemperature ( void ) const

Returns both running-temperature estimators.

Returns: Borrowed const alias to a two-element container in kelvin. Element 0 corresponds to the three-point estimator and element 1 to the on-step estimator.

Note: The accessor performs no device-to-host transfer.

◆ getInstantaneousTemperature()

double CudaNoseHooverIntegrator::getInstantaneousTemperature ( void )

Computes the selected instantaneous temperature.

Returns: The selected kinetic-energy estimator converted to kelvin.

Exceptions

ApoCharmmError	With code `ApoCharmmErrorCode::NotInitialized` if no context is attached.
ApoCharmmError	With code `ApoCharmmErrorCode::Cuda` if kinetic energy cannot be transferred to the host.

Note: The method selects element 1 when usingOldTemperature() is true and element 0 otherwise.

◆ getKineticEnergy() [1/2]

CudaContainer< double > & CudaNoseHooverIntegrator::getKineticEnergy ( void )

Returns mutable kinetic-energy storage.

Returns: Borrowed mutable alias to the two-element container.

Warning: Preserve the two-element estimator layout.

◆ getKineticEnergy() [2/2]

const CudaContainer< double > & CudaNoseHooverIntegrator::getKineticEnergy ( void ) const

Returns both kinetic-energy estimators.

Returns: Borrowed const alias to a two-element container in kilocalories per mole. Element 0 is the three-point estimator and element 1 is the on-step estimator.

Note: The accessor performs no device-to-host transfer.

◆ getMaxPredictorCorrectorIterations()

int CudaNoseHooverIntegrator::getMaxPredictorCorrectorIterations ( void ) const

Returns the predictor-corrector iteration count.

Returns: A positive dimensionless iteration count.

◆ getNoseHooverPistonForce() [1/2]

CudaContainer< double > & CudaNoseHooverIntegrator::getNoseHooverPistonForce ( void )

Returns mutable current velocity-increment storage.

Returns: Borrowed mutable alias to the one-element container.

Warning: Preserve its one-element shape and host/device coherence.

◆ getNoseHooverPistonForce() [2/2]

const CudaContainer< double > & CudaNoseHooverIntegrator::getNoseHooverPistonForce ( void ) const

Returns the current velocity-increment container.

Returns: Borrowed const alias to a one-element integrator-owned container.

◆ getNoseHooverPistonForcePrevious() [1/2]

CudaContainer< double > & CudaNoseHooverIntegrator::getNoseHooverPistonForcePrevious ( void )

Returns mutable previous velocity-increment storage.

Returns: Borrowed mutable alias to the one-element container.

Warning: Preserve its one-element shape and host/device coherence.

◆ getNoseHooverPistonForcePrevious() [2/2]

const CudaContainer< double > & CudaNoseHooverIntegrator::getNoseHooverPistonForcePrevious ( void ) const

Returns the previous velocity-increment container.

Returns: Borrowed const alias to a one-element integrator-owned container.

◆ getNoseHooverPistonMass() [1/2]

CudaContainer< double > & CudaNoseHooverIntegrator::getNoseHooverPistonMass ( void )

Returns mutable scalar coupling-mass storage.

Returns: Borrowed mutable alias to the one-element container.

Warning: Preserve its one-element shape and host/device coherence.

◆ getNoseHooverPistonMass() [2/2]

const CudaContainer< double > & CudaNoseHooverIntegrator::getNoseHooverPistonMass ( void ) const

Returns the scalar coupling-mass container.

Returns: Borrowed const alias to a one-element integrator-owned container. The accessor performs no transfer or synchronization.

◆ getNoseHooverPistonVelocity() [1/2]

CudaContainer< double > & CudaNoseHooverIntegrator::getNoseHooverPistonVelocity ( void )

Returns mutable current extended-variable velocity storage.

Returns: Borrowed mutable alias to the one-element container.

Warning: Preserve its one-element shape and host/device coherence.

◆ getNoseHooverPistonVelocity() [2/2]

const CudaContainer< double > & CudaNoseHooverIntegrator::getNoseHooverPistonVelocity ( void ) const

Returns the current extended-variable velocity container.

Returns: Borrowed const alias to a one-element integrator-owned container.

◆ getNoseHooverPistonVelocityPrevious() [1/2]

CudaContainer< double > & CudaNoseHooverIntegrator::getNoseHooverPistonVelocityPrevious ( void )

Returns mutable previous extended-variable velocity storage.

Returns: Borrowed mutable alias to the one-element container.

Warning: Preserve its one-element shape and host/device coherence.

◆ getNoseHooverPistonVelocityPrevious() [2/2]

const CudaContainer< double > & CudaNoseHooverIntegrator::getNoseHooverPistonVelocityPrevious ( void ) const

Returns the previous extended-variable velocity container.

Returns: Borrowed const alias to a one-element integrator-owned container.

◆ getReferenceTemperature()

double CudaNoseHooverIntegrator::getReferenceTemperature ( void ) const

Returns the reference temperature.

Returns: The stored temperature in kelvin.

◆ initializeFromRestartFileImpl()

void CudaNoseHooverIntegrator::initializeFromRestartFileImpl ( const std::filesystem::path & rstFilePath )

overrideprotectedvirtual

Restores Nose-Hoover state from a CHARMM-style restart file.

Parameters

[in] rstFilePath Borrowed restart-file path. The path is not canonicalized or retained.

Reimplemented from CudaIntegrator.

◆ removeCenterOfMassMotion()

void CudaNoseHooverIntegrator::removeCenterOfMassMotion ( void )

protected

Removes mass-weighted center-of-mass displacement.

The method synchronizes the integrator stream, transfers velocity and previous-displacement storage to the host, applies the PBC-dependent correction, and transfers the displacement storage back to the device.

◆ resetAverageTemperature()

void CudaNoseHooverIntegrator::resetAverageTemperature ( void )

Resets both running-temperature values and their sample count.

Exceptions

ApoCharmmError With code ApoCharmmErrorCode::Cuda if the two-element temperature array cannot be reset on the device.

Postcondition: The sample count and both temperature averages are zero.

◆ setMaxPredictorCorrectorIterations()

void CudaNoseHooverIntegrator::setMaxPredictorCorrectorIterations ( const int maxPredictorCorrectorIterations )

Sets the number of Nose-Hoover predictor-corrector iterations.

Parameters

[in] maxPredictorCorrectorIterations Positive, dimensionless iteration count.

Exceptions

ApoCharmmError With code ApoCharmmErrorCode::InvalidArgument if maxPredictorCorrectorIterations is not positive.

◆ setNoseHooverPistonForce()

void CudaNoseHooverIntegrator::setNoseHooverPistonForce ( const double noseHooverPistonForce )

Sets the current Nose-Hoover velocity-increment state.

Despite the public name, the propagation kernel stores a change in the extended-variable velocity rather than a physical force.

Parameters

[in] noseHooverPistonForce Finite native increment value. The repository does not establish its public dimensional convention.

Exceptions

ApoCharmmError	With code `ApoCharmmErrorCode::InvalidArgument` if the value is non-finite.
ApoCharmmError	With code `ApoCharmmErrorCode::Cuda` if the scalar cannot be copied to device storage.

◆ setNoseHooverPistonForcePrevious()

void CudaNoseHooverIntegrator::setNoseHooverPistonForcePrevious ( const double noseHooverPistonForcePrevious )

Sets the previous Nose-Hoover velocity-increment state.

Parameters

[in] noseHooverPistonForcePrevious Finite native previous-increment value. The repository does not establish its public dimensional convention.

Exceptions

ApoCharmmError	With code `ApoCharmmErrorCode::InvalidArgument` if the value is non-finite.
ApoCharmmError	With code `ApoCharmmErrorCode::Cuda` if the scalar cannot be copied to device storage.

◆ setNoseHooverPistonMass()

void CudaNoseHooverIntegrator::setNoseHooverPistonMass ( const double noseHooverPistonMass )

Sets the scalar Nose-Hoover coupling mass.

Parameters

[in] noseHooverPistonMass Finite non-negative native coupling-mass value. The repository does not establish its public dimensional convention.

Exceptions

ApoCharmmError	With code `ApoCharmmErrorCode::InvalidArgument` if `noseHooverPistonMass` is non-finite or negative.
ApoCharmmError	With code `ApoCharmmErrorCode::Cuda` if the scalar cannot be copied to device storage.

Warning: Zero is currently accepted, but active propagation divides by the coupling mass.

◆ setNoseHooverPistonVelocity()

void CudaNoseHooverIntegrator::setNoseHooverPistonVelocity ( const double noseHooverPistonVelocity )

Sets the current Nose-Hoover extended-variable velocity.

Parameters

[in] noseHooverPistonVelocity Finite native extended-state value. The repository does not establish its public dimensional convention.

Exceptions

ApoCharmmError	With code `ApoCharmmErrorCode::InvalidArgument` if the value is non-finite.
ApoCharmmError	With code `ApoCharmmErrorCode::Cuda` if the scalar cannot be copied to device storage.

◆ setNoseHooverPistonVelocityPrevious()

void CudaNoseHooverIntegrator::setNoseHooverPistonVelocityPrevious ( const double noseHooverPistonVelocityPrevious )

Sets the previous Nose-Hoover extended-variable velocity.

Parameters

[in] noseHooverPistonVelocityPrevious Finite native previous-state value. The repository does not establish its public dimensional convention.

Exceptions

ApoCharmmError	With code `ApoCharmmErrorCode::InvalidArgument` if the value is non-finite.
ApoCharmmError	With code `ApoCharmmErrorCode::Cuda` if the scalar cannot be copied to device storage.

◆ setReferenceTemperature()

void CudaNoseHooverIntegrator::setReferenceTemperature ( const double referenceTemperature )

Sets the Nose-Hoover reference temperature.

Parameters

[in] referenceTemperature Finite non-negative temperature in kelvin.

Exceptions

ApoCharmmError With code ApoCharmmErrorCode::InvalidArgument if referenceTemperature is non-finite or negative.

◆ useOldTemperature()

void CudaNoseHooverIntegrator::useOldTemperature ( const bool usingOldTemperature )

Selects the on-step temperature estimator.

Parameters

[in] usingOldTemperature true selects array element 1, the on-step “old” estimator, for native instantaneous temperature and thermostat feedback. false selects element 0, the three-point “new” estimator.

◆ usingOldTemperature()

bool CudaNoseHooverIntegrator::usingOldTemperature ( void ) const

Returns the native temperature-estimator selector.

Returns: true when native feedback and instantaneous temperature use element 1; false when they use element 0.

Member Data Documentation

◆ m_AverageTemperature

CudaContainer<double> CudaNoseHooverIntegrator::m_AverageTemperature

protected

Stores two running-temperature estimators in kelvin.

The element order matches m_KineticEnergy.

◆ m_KineticEnergy

CudaContainer<double> CudaNoseHooverIntegrator::m_KineticEnergy

protected

Stores two kinetic-energy estimators in kilocalories per mole.

Element 0 is the three-point estimator and element 1 is the on-step estimator.

◆ m_NoseHooverPistonForce

CudaContainer<double> CudaNoseHooverIntegrator::m_NoseHooverPistonForce

protected

Stores the current extended-variable velocity increment.

The propagation kernel treats this value as an increment despite the historical member name.

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ CudaNoseHooverIntegrator()

Member Function Documentation

◆ computeNoseHooverPistonMass()

◆ getAverageTemperature() [1/2]

◆ getAverageTemperature() [2/2]

◆ getInstantaneousTemperature()

◆ getKineticEnergy() [1/2]

◆ getKineticEnergy() [2/2]

◆ getMaxPredictorCorrectorIterations()

◆ getNoseHooverPistonForce() [1/2]

◆ getNoseHooverPistonForce() [2/2]

◆ getNoseHooverPistonForcePrevious() [1/2]

◆ getNoseHooverPistonForcePrevious() [2/2]

◆ getNoseHooverPistonMass() [1/2]

◆ getNoseHooverPistonMass() [2/2]

◆ getNoseHooverPistonVelocity() [1/2]

◆ getNoseHooverPistonVelocity() [2/2]

◆ getNoseHooverPistonVelocityPrevious() [1/2]

◆ getNoseHooverPistonVelocityPrevious() [2/2]

◆ getReferenceTemperature()

◆ initializeFromRestartFileImpl()

◆ removeCenterOfMassMotion()

◆ resetAverageTemperature()

◆ setMaxPredictorCorrectorIterations()

◆ setNoseHooverPistonForce()

◆ setNoseHooverPistonForcePrevious()

◆ setNoseHooverPistonMass()

◆ setNoseHooverPistonVelocity()

◆ setNoseHooverPistonVelocityPrevious()

◆ setReferenceTemperature()

◆ useOldTemperature()

◆ usingOldTemperature()

Member Data Documentation

◆ m_AverageTemperature

◆ m_KineticEnergy

◆ m_NoseHooverPistonForce