Propagates pressure-controlled dynamics with a Langevin piston. More...

#include <CudaLangevinPistonIntegrator.h>

Inheritance diagram for CudaLangevinPistonIntegrator:

Public Member Functions
	CudaLangevinPistonIntegrator (const double timeStep)
	Constructs an unattached Langevin-piston integrator.

	~CudaLangevinPistonIntegrator (void) noexcept override
	Destroys the piston integrator and its RNG-state allocation.

void	useNoseHooverThermostat (const bool usingNoseHooverThermostat)
	Enables or disables Nose-Hoover temperature coupling.

void	setReferenceTemperature (const double referenceTemperature)
	Sets the 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 piston predictor-corrector iterations.

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

void	setReferencePressure (const std::vector< double > &referencePressure)
	Sets the reference pressure tensor.

void	setConstantSurfaceTension (const bool constantSurfaceTensionFlag)
	Enables or disables the constant-surface-tension branch.

void	setCrystalType (const CRYSTAL crystalType)
	Selects the crystal symmetry and reallocates piston state.

void	setLangevinPistonMass (const std::vector< double > &mass)
	Sets the Langevin-piston masses.

void	setLangevinPistonFrictionSeed (const std::uint64_t seed)
	Sets the Langevin-piston RNG seed.

void	setRngSequencePos (const unsigned long long int rngSequencePos)
	Sets the piston RNG sequence position.

void	setRngStates (const std::string &rngStateString)
	Restores serialized piston RNG states.

void	setLangevinPistonFriction (const double pgamma)
	Sets the Langevin-piston friction coefficient.

void	resetAverages (void)
	Resets temperature and pressure running averages.

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 Nose-Hoover coupling-mass container.

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

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

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

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

int	getMaxPredictorCorrectorIterations (void) const
	Returns the piston 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.

const CudaContainer< double > &	getAverageOldTemperature (void) const
	Returns the declared old-temperature average container.

const CudaContainer< double > &	getReferencePressureTensor (void) const
	Returns the reference pressure tensor.

CRYSTAL	getCrystalType (void) const
	Returns the selected crystal symmetry.

const CudaContainer< double > &	getLangevinPistonMass (void) const
	Returns the Langevin-piston mass array.

const CudaContainer< double > &	getLangevinPistonOnStepPosition (void) const
	Returns on-step piston positions.

const CudaContainer< double > &	getLangevinPistonHalfStepPosition (void) const
	Returns half-step piston positions.

const CudaContainer< double > &	getLangevinPistonOnStepVelocity (void) const
	Returns on-step piston velocities.

const CudaContainer< double > &	getLangevinPistonHalfStepVelocity (void) const
	Returns half-step piston velocity storage.

const CudaContainer< double > &	getLangevinPistonDeltaPosition (void) const
	Returns current piston position increments.

const CudaContainer< double > &	getLangevinPistonDeltaPositionPrevious (void) const
	Returns previous piston position increments.

const CudaContainer< double > &	getLangevinPistonDeltaPositionPredicted (void) const
	Returns predicted piston position increments.

const CudaContainer< double > &	getLangevinPistonDeltaPressure (void) const
	Returns piston delta-pressure values.

const CudaContainer< double > &	getInstantaneousPressureTensor (void) const
	Returns the instantaneous pressure tensor.

const CudaContainer< double > &	getInstantaneousPressureScalar (void) const
	Returns the instantaneous scalar pressure.

const CudaContainer< double > &	getAveragePressureTensor (void) const
	Returns the running-average pressure tensor.

const CudaContainer< double > &	getAveragePressureScalar (void) const
	Returns the running-average scalar pressure.

std::uint64_t	getLangevinPistonFrictionSeed (void) const
	Returns the piston RNG seed.

unsigned long long int	getRngSequencePos (void) const
	Returns the recorded piston RNG sequence position.

std::string	getRngStates (void) const
	Copies piston RNG state to an opaque string.

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

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

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

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

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

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

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

CudaContainer< double > &	getAverageOldTemperature (void)
	Returns the declared mutable old-temperature average container.

double	getInstantaneousTemperature (void)
	Computes the selected instantaneous temperature.

CudaContainer< double > &	getReferencePressureTensor (void)
	Returns mutable reference-pressure storage.

CudaContainer< double > &	getLangevinPistonMass (void)
	Returns mutable Langevin-piston mass storage.

CudaContainer< double > &	getLangevinPistonOnStepPosition (void)
	Returns mutable on-step piston-position storage.

CudaContainer< double > &	getLangevinPistonHalfStepPosition (void)
	Returns mutable half-step piston-position storage.

CudaContainer< double > &	getLangevinPistonOnStepVelocity (void)
	Returns mutable on-step piston-velocity storage.

CudaContainer< double > &	getLangevinPistonHalfStepVelocity (void)
	Returns mutable half-step piston-velocity storage.

CudaContainer< double > &	getLangevinPistonDeltaPosition (void)
	Returns mutable current piston-increment storage.

CudaContainer< double > &	getLangevinPistonDeltaPositionPrevious (void)
	Returns mutable previous piston-increment storage.

CudaContainer< double > &	getLangevinPistonDeltaPositionPredicted (void)
	Returns mutable predicted piston-increment storage.

CudaContainer< double > &	getLangevinPistonDeltaPressure (void)
	Returns mutable piston delta-pressure storage.

CudaContainer< double > &	getInstantaneousPressureTensor (void)
	Returns mutable instantaneous pressure-tensor storage.

CudaContainer< double > &	getInstantaneousPressureScalar (void)
	Returns mutable instantaneous scalar-pressure storage.

CudaContainer< double > &	getAveragePressureTensor (void)
	Returns mutable average pressure-tensor storage.

CudaContainer< double > &	getAveragePressureScalar (void)
	Returns mutable average scalar-pressure storage.

double	getInstantaneousSurfaceTension (void)
	Computes the instantaneous planar surface tension.

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 pressure-controlled state.

void	initializeFromRestartFileImpl (const std::filesystem::path &rstFilePath) override
	Restores pressure, crystal, displacement, and RNG state.

void	propagateOneStepImpl (void) override
	Executes one synchronized pressure-controlled step.

void	setRngStateData (const unsigned long long int position, const std::vector< curandStatePhilox4_32_10_t > &states)
	Copies decoded piston RNG state to device storage.

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

double	computeLangevinPistonMass (void)
	Computes the default numeric Langevin-piston mass.

void	allocateLangevinPistonVariables (void)
	Allocates and resets every crystal-sized piston container.

void	initializeRng (void)
	Initializes one Philox state per piston degree of freedom.

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

void	alloc (const int n)
	Allocates raw device storage for `n` piston RNG states.

void	dealloc (void)
	Releases raw piston RNG-state storage.

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
bool	m_UsingNoseHooverThermostat
	Selects whether predictor-corrector updates include Nose-Hoover.

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 Nose-Hoover velocity.

CudaContainer< double >	m_NoseHooverPistonVelocityPrevious
	Stores the previous Nose-Hoover velocity.

CudaContainer< double >	m_NoseHooverPistonForce
	Stores the current Nose-Hoover velocity increment.

CudaContainer< double >	m_NoseHooverPistonForcePrevious
	Stores the previous Nose-Hoover velocity increment.

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

CudaContainer< double4 >	m_HolonomicConstraintForces
	Stores per-atom holonomic-constraint forces.

CudaContainer< double >	m_PressureReductionPartialSums
	Stores component-major pressure-related reduction partial sums.

CudaContainer< double >	m_HolonomicConstraintVirial
	Stores the nine-element constraint virial tensor.

CudaContainer< double >	m_KineticPressureTensor
	Stores the nine-element kinetic pressure tensor.

CudaContainer< double >	m_PressureTensor
	Stores the instantaneous nine-element pressure tensor in atm.

CudaContainer< double >	m_PressureScalar
	Stores the instantaneous scalar pressure in atm.

CudaContainer< double >	m_ReferencePressureTensor
	Stores the nine-element reference pressure tensor in atm.

CudaContainer< double >	m_DeltaPressureTensor
	Stores pressure minus reference pressure in atm.

CudaContainer< double >	m_DeltaKineticPressureTensor
	Stores the iterative kinetic contribution to delta pressure.

CudaContainer< double >	m_StaticDeltaPressureTensor
	Stores the predictor-corrector-invariant delta-pressure part.

CRYSTAL	m_CrystalType
	Stores the configured crystal symmetry.

int	m_LangevinPistonDegreesOfFreedom
	Stores the active crystal degree-of-freedom count.

CudaContainer< double >	m_LangevinPistonMass
	Stores crystal-sized Langevin-piston masses.

CudaContainer< double >	m_LangevinPistonInverseMass
	Stores reciprocal piston masses, with zero preserved as zero.

CudaContainer< double >	m_LangevinPistonOnStepPosition
	Stores on-step piston positions in angstroms.

CudaContainer< double >	m_LangevinPistonHalfStepPosition
	Stores half-step piston positions in angstroms.

CudaContainer< double >	m_LangevinPistonOnStepVelocity
	Stores on-step piston velocities in angstroms per AKMA time.

CudaContainer< double >	m_LangevinPistonHalfStepVelocity
	Stores allocated half-step piston velocity values.

CudaContainer< double >	m_LangevinPistonDeltaPosition
	Stores current piston position increments in angstroms.

CudaContainer< double >	m_LangevinPistonDeltaPositionPrevious
	Stores previous piston position increments in angstroms.

CudaContainer< double >	m_LangevinPistonDeltaPositionPredicted
	Stores predicted piston position increments in angstroms.

CudaContainer< double >	m_LangevinPistonDeltaPressure
	Stores piston delta pressures in atmospheres per angstrom.

double	m_Pgamma
	Stores public piston friction in inverse picoseconds.

double	m_Palpha
	Stores the dimensionless BBK damping coefficient.

double	m_Pbfact
	Stores the time-step-derived BBK force factor.

CudaContainer< double >	m_Prfwd
	Stores crystal-sized stochastic forcing amplitudes.

CudaContainer< double >	m_OnStepCrystalFactor
	Stores three on-step crystal scaling factors.

CudaContainer< double >	m_HalfStepCrystalFactor
	Stores three half-step crystal scaling factors.

std::uint64_t	m_Seed
	Stores the dimensionless 64-bit Philox seed.

unsigned long long int	m_RngSequencePos
	Stores the recorded dimensionless Philox sequence position.

curandStatePhilox4_32_10_t *	m_RngStates
	Owns one raw device RNG state per crystal degree of freedom.

bool	m_ConstantSurfaceTensionFlag
	Selects the constant-surface-tension pressure branch.

CudaContainer< double >	m_SurfaceTension
	Stores the one-element target surface tension.

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 kcal/mol.

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

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

CudaContainer< double >	m_AveragePressureTensor
	Stores the nine-element running-average pressure tensor in atm.

CudaContainer< double >	m_AveragePressureScalar
	Stores the running-average scalar pressure in atm.

bool	m_UsingOldTemperature
	Selects kinetic and temperature estimator element 1.

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 pressure-controlled dynamics with a Langevin piston.

The integrator maintains one to three crystal degrees of freedom, a predictor-corrector pressure loop, optional Nose-Hoover temperature coupling, one Philox RNG state per crystal degree of freedom, pressure tensors, and running temperature and pressure averages.

Select a supported CRYSTAL before attaching the context.

Warning: Treat the class as non-copyable. It owns a raw device RNG-state allocation in addition to base CUDA streams.

See also: cuda_integrators

Constructor & Destructor Documentation

◆ CudaLangevinPistonIntegrator()

CudaLangevinPistonIntegrator::CudaLangevinPistonIntegrator ( const double timeStep )

Constructs an unattached Langevin-piston 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.
std::system_error	If the platform random source used for the initial seed fails.

Postcondition: Nose-Hoover temperature coupling is enabled, the reference temperature is 300 K, the reference pressure is the 3-by-3 identity tensor in atmospheres, no crystal is selected, the maximum predictor-corrector count is three, and running averages are zero.

◆ ~CudaLangevinPistonIntegrator()

CudaLangevinPistonIntegrator::~CudaLangevinPistonIntegrator ( void )

overridenoexcept

Destroys the piston integrator and its RNG-state allocation.

CUDA cleanup failures are discarded and no exception escapes.

Member Function Documentation

◆ alloc()

void CudaLangevinPistonIntegrator::alloc ( const int n )

protected

Allocates raw device storage for n piston RNG states.

Parameters

[in] n Number of states.

◆ allocateLangevinPistonVariables()

void CudaLangevinPistonIntegrator::allocateLangevinPistonVariables ( void )

protected

Allocates and resets every crystal-sized piston container.

Precondition: The piston degree-of-freedom count is one, two, or three.

◆ computeLangevinPistonMass()

double CudaLangevinPistonIntegrator::computeLangevinPistonMass ( void )

protected

Computes the default numeric Langevin-piston mass.

Returns: 0.02 times the sum of context atom masses.

◆ computeNoseHooverPistonMass()

double CudaLangevinPistonIntegrator::computeNoseHooverPistonMass ( void )

protected

Computes the default numeric Nose-Hoover coupling mass.

Returns: 0.2 times the sum of context atom masses.

◆ getAverageOldTemperature() [1/2]

CudaContainer< double > & CudaLangevinPistonIntegrator::getAverageOldTemperature ( void )

Returns the declared mutable old-temperature average container.

Returns: A borrowed mutable container alias.

Warning: The current repository declares this function but provides no definition. ODR-use causes a link failure.

◆ getAverageOldTemperature() [2/2]

const CudaContainer< double > & CudaLangevinPistonIntegrator::getAverageOldTemperature ( void ) const

Returns the declared old-temperature average container.

Returns: A borrowed const container alias.

Warning: The current repository declares this function but provides no definition. ODR-use causes a link failure.

◆ getAveragePressureScalar() [1/2]

CudaContainer< double > & CudaLangevinPistonIntegrator::getAveragePressureScalar ( void )

Returns mutable average scalar-pressure storage.

Returns: Borrowed mutable alias to one atmosphere value.

◆ getAveragePressureScalar() [2/2]

const CudaContainer< double > & CudaLangevinPistonIntegrator::getAveragePressureScalar ( void ) const

Returns the running-average scalar pressure.

Returns: Borrowed const alias to one value in atmospheres.

◆ getAveragePressureTensor() [1/2]

CudaContainer< double > & CudaLangevinPistonIntegrator::getAveragePressureTensor ( void )

Returns mutable average pressure-tensor storage.

Returns: Borrowed mutable alias to nine row-major atmosphere values.

◆ getAveragePressureTensor() [2/2]

const CudaContainer< double > & CudaLangevinPistonIntegrator::getAveragePressureTensor ( void ) const

Returns the running-average pressure tensor.

Returns: Borrowed const alias to nine row-major values in atmospheres.

◆ getAverageTemperature() [1/2]

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

Returns mutable two-estimator running-temperature storage.

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

Warning: Preserve the estimator layout.

◆ getAverageTemperature() [2/2]

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

Returns both running-temperature estimators.

Returns: Borrowed const alias to a two-element container in kelvin with the same estimator order as getKineticEnergy().

◆ getCrystalType()

CRYSTAL CudaLangevinPistonIntegrator::getCrystalType ( void ) const

Returns the selected crystal symmetry.

Returns: CRYSTAL::NONE before configuration, or the active supported crystal value.

◆ getInstantaneousPressureScalar() [1/2]

CudaContainer< double > & CudaLangevinPistonIntegrator::getInstantaneousPressureScalar ( void )

Returns mutable instantaneous scalar-pressure storage.

Returns: Borrowed mutable alias to one atmosphere value.

◆ getInstantaneousPressureScalar() [2/2]

const CudaContainer< double > & CudaLangevinPistonIntegrator::getInstantaneousPressureScalar ( void ) const

Returns the instantaneous scalar pressure.

Returns: Borrowed const alias to one value in atmospheres.

◆ getInstantaneousPressureTensor() [1/2]

CudaContainer< double > & CudaLangevinPistonIntegrator::getInstantaneousPressureTensor ( void )

Returns mutable instantaneous pressure-tensor storage.

Returns: Borrowed mutable alias to nine row-major atmosphere values.

◆ getInstantaneousPressureTensor() [2/2]

const CudaContainer< double > & CudaLangevinPistonIntegrator::getInstantaneousPressureTensor ( void ) const

Returns the instantaneous pressure tensor.

Returns: Borrowed const alias to nine row-major values in atmospheres.

◆ getInstantaneousSurfaceTension()

double CudaLangevinPistonIntegrator::getInstantaneousSurfaceTension ( void )

Computes the instantaneous planar surface tension.

Returns: 0.5 * Lz * (Pzz - 0.5 * (Pxx + Pyy)) converted to dyne per centimeter.

Exceptions

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

◆ getInstantaneousTemperature()

double CudaLangevinPistonIntegrator::getInstantaneousTemperature ( void )

Computes the selected instantaneous temperature.

Returns: Kinetic-energy element 1 in kelvin when old-temperature mode is active, or element 0 in kelvin otherwise.

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.

◆ getKineticEnergy() [1/2]

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

Returns mutable two-estimator kinetic-energy storage.

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

Warning: Preserve the estimator layout.

◆ getKineticEnergy() [2/2]

const CudaContainer< double > & CudaLangevinPistonIntegrator::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.

◆ getLangevinPistonDeltaPosition() [1/2]

CudaContainer< double > & CudaLangevinPistonIntegrator::getLangevinPistonDeltaPosition ( void )

Returns mutable current piston-increment storage.

Returns: Borrowed mutable alias to angstrom-valued increments.

◆ getLangevinPistonDeltaPosition() [2/2]

const CudaContainer< double > & CudaLangevinPistonIntegrator::getLangevinPistonDeltaPosition ( void ) const

Returns current piston position increments.

Returns: Borrowed const alias to angstrom-valued increments.

◆ getLangevinPistonDeltaPositionPredicted() [1/2]

CudaContainer< double > & CudaLangevinPistonIntegrator::getLangevinPistonDeltaPositionPredicted ( void )

Returns mutable predicted piston-increment storage.

Returns: Borrowed mutable alias to angstrom-valued increments.

◆ getLangevinPistonDeltaPositionPredicted() [2/2]

const CudaContainer< double > & CudaLangevinPistonIntegrator::getLangevinPistonDeltaPositionPredicted ( void ) const

Returns predicted piston position increments.

Returns: Borrowed const alias to angstrom-valued increments.

◆ getLangevinPistonDeltaPositionPrevious() [1/2]

CudaContainer< double > & CudaLangevinPistonIntegrator::getLangevinPistonDeltaPositionPrevious ( void )

Returns mutable previous piston-increment storage.

Returns: Borrowed mutable alias to angstrom-valued increments.

◆ getLangevinPistonDeltaPositionPrevious() [2/2]

const CudaContainer< double > & CudaLangevinPistonIntegrator::getLangevinPistonDeltaPositionPrevious ( void ) const

Returns previous piston position increments.

Returns: Borrowed const alias to angstrom-valued increments.

◆ getLangevinPistonDeltaPressure() [1/2]

CudaContainer< double > & CudaLangevinPistonIntegrator::getLangevinPistonDeltaPressure ( void )

Returns mutable piston delta-pressure storage.

Returns: Borrowed mutable alias to atmosphere-per-angstrom values.

◆ getLangevinPistonDeltaPressure() [2/2]

const CudaContainer< double > & CudaLangevinPistonIntegrator::getLangevinPistonDeltaPressure ( void ) const

Returns piston delta-pressure values.

Returns: Borrowed const alias to one, two, or three values in atmospheres per angstrom.

◆ getLangevinPistonFrictionSeed()

std::uint64_t CudaLangevinPistonIntegrator::getLangevinPistonFrictionSeed ( void ) const

Returns the piston RNG seed.

Returns: The dimensionless 64-bit seed.

◆ getLangevinPistonHalfStepPosition() [1/2]

CudaContainer< double > & CudaLangevinPistonIntegrator::getLangevinPistonHalfStepPosition ( void )

Returns mutable half-step piston-position storage.

Returns: Borrowed mutable alias to angstrom-valued positions.

◆ getLangevinPistonHalfStepPosition() [2/2]

const CudaContainer< double > & CudaLangevinPistonIntegrator::getLangevinPistonHalfStepPosition ( void ) const

Returns half-step piston positions.

Returns: Borrowed const alias to one, two, or three values in angstroms.

◆ getLangevinPistonHalfStepVelocity() [1/2]

CudaContainer< double > & CudaLangevinPistonIntegrator::getLangevinPistonHalfStepVelocity ( void )

Returns mutable half-step piston-velocity storage.

Returns: Borrowed mutable alias to the allocated crystal-sized container.

Warning: The current propagation path does not update this container.

◆ getLangevinPistonHalfStepVelocity() [2/2]

const CudaContainer< double > & CudaLangevinPistonIntegrator::getLangevinPistonHalfStepVelocity ( void ) const

Returns half-step piston velocity storage.

Returns: Borrowed const alias to one, two, or three values.

Warning: The current propagation path allocates and zeroes this container but does not update it.

◆ getLangevinPistonMass() [1/2]

CudaContainer< double > & CudaLangevinPistonIntegrator::getLangevinPistonMass ( void )

Returns mutable Langevin-piston mass storage.

Returns: Borrowed mutable alias in active crystal-degree-of-freedom order.

Warning: Preserve the active length and matching inverse-mass state.

◆ getLangevinPistonMass() [2/2]

const CudaContainer< double > & CudaLangevinPistonIntegrator::getLangevinPistonMass ( void ) const

Returns the Langevin-piston mass array.

Returns: Borrowed const alias with one, two, or three values in active crystal-degree-of-freedom order, or an empty container before crystal configuration.

◆ getLangevinPistonOnStepPosition() [1/2]

CudaContainer< double > & CudaLangevinPistonIntegrator::getLangevinPistonOnStepPosition ( void )

Returns mutable on-step piston-position storage.

Returns: Borrowed mutable alias to angstrom-valued positions.

◆ getLangevinPistonOnStepPosition() [2/2]

const CudaContainer< double > & CudaLangevinPistonIntegrator::getLangevinPistonOnStepPosition ( void ) const

Returns on-step piston positions.

Returns: Borrowed const alias to one, two, or three values in angstroms.

◆ getLangevinPistonOnStepVelocity() [1/2]

CudaContainer< double > & CudaLangevinPistonIntegrator::getLangevinPistonOnStepVelocity ( void )

Returns mutable on-step piston-velocity storage.

Returns: Borrowed mutable alias to values in angstroms per AKMA time.

◆ getLangevinPistonOnStepVelocity() [2/2]

const CudaContainer< double > & CudaLangevinPistonIntegrator::getLangevinPistonOnStepVelocity ( void ) const

Returns on-step piston velocities.

Returns: Borrowed const alias to one, two, or three values in angstroms per AKMA time.

◆ getMaxPredictorCorrectorIterations()

int CudaLangevinPistonIntegrator::getMaxPredictorCorrectorIterations ( void ) const

Returns the piston predictor-corrector iteration count.

Returns: A positive dimensionless count.

◆ getNoseHooverPistonForce() [1/2]

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

Returns mutable current Nose-Hoover 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 > & CudaLangevinPistonIntegrator::getNoseHooverPistonForce ( void ) const

Returns the current Nose-Hoover increment container.

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

◆ getNoseHooverPistonForcePrevious() [1/2]

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

Returns mutable previous Nose-Hoover 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 > & CudaLangevinPistonIntegrator::getNoseHooverPistonForcePrevious ( void ) const

Returns the previous Nose-Hoover increment container.

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

◆ getNoseHooverPistonMass() [1/2]

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

Returns mutable Nose-Hoover 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 > & CudaLangevinPistonIntegrator::getNoseHooverPistonMass ( void ) const

Returns the scalar Nose-Hoover coupling-mass container.

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

◆ getNoseHooverPistonVelocity() [1/2]

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

Returns mutable current Nose-Hoover 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 > & CudaLangevinPistonIntegrator::getNoseHooverPistonVelocity ( void ) const

Returns the current Nose-Hoover velocity container.

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

◆ getNoseHooverPistonVelocityPrevious() [1/2]

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

Returns mutable previous Nose-Hoover 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 > & CudaLangevinPistonIntegrator::getNoseHooverPistonVelocityPrevious ( void ) const

Returns the previous Nose-Hoover velocity container.

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

◆ getReferencePressureTensor() [1/2]

CudaContainer< double > & CudaLangevinPistonIntegrator::getReferencePressureTensor ( void )

Returns mutable reference-pressure storage.

Returns: Borrowed mutable alias to nine row-major atmosphere values.

Warning: Preserve the nine-element shape and host/device coherence.

◆ getReferencePressureTensor() [2/2]

const CudaContainer< double > & CudaLangevinPistonIntegrator::getReferencePressureTensor ( void ) const

Returns the reference pressure tensor.

Returns: Borrowed const alias to nine row-major values in atmospheres.

◆ getReferenceTemperature()

double CudaLangevinPistonIntegrator::getReferenceTemperature ( void ) const

Returns the reference temperature.

Returns: The stored temperature in kelvin.

◆ getRngSequencePos()

unsigned long long int CudaLangevinPistonIntegrator::getRngSequencePos ( void ) const

Returns the recorded piston RNG sequence position.

Returns: A dimensionless position advanced once per predictor-corrector iteration.

◆ getRngStates()

std::string CudaLangevinPistonIntegrator::getRngStates ( void ) const

Copies piston RNG state to an opaque string.

Returns: A newly allocated string containing the position and one Philox state per active crystal degree of freedom.

Exceptions

ApoCharmmError	With code `ApoCharmmErrorCode::NotInitialized` if no crystal is configured or RNG state is absent.
ApoCharmmError	With code `ApoCharmmErrorCode::Cuda` if stream synchronization or device-to-host copying fails.
std::bad_alloc	If host state or result allocation fails.

◆ initializeFromRestartFileImpl()

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

overrideprotectedvirtual

Restores pressure, crystal, displacement, and RNG state.

Parameters

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

Reimplemented from CudaIntegrator.

◆ resetAverages()

void CudaLangevinPistonIntegrator::resetAverages ( void )

Resets temperature and pressure running averages.

Exceptions

ApoCharmmError With code ApoCharmmErrorCode::Cuda if any running average cannot be reset on the device.

Postcondition: The sample count, both temperature values, all nine pressure-tensor values, and the scalar pressure average are zero.

◆ setConstantSurfaceTension()

void CudaLangevinPistonIntegrator::setConstantSurfaceTension ( const bool constantSurfaceTensionFlag )

Enables or disables the constant-surface-tension branch.

Parameters

[in] constantSurfaceTensionFlag true enables the branch and false disables it.

Warning: The current public API has no target-surface-tension setter, and the target container is not initialized after allocation. Do not enable this mode until that implementation defect is corrected.

◆ setCrystalType()

void CudaLangevinPistonIntegrator::setCrystalType ( const CRYSTAL crystalType )

Selects the crystal symmetry and reallocates piston state.

Parameters

[in] crystalType CRYSTAL::CUBIC, CRYSTAL::TETRAGONAL, or CRYSTAL::ORTHORHOMBIC.

Exceptions

ApoCharmmError	With code `ApoCharmmErrorCode::InvalidArgument` for `CRYSTAL::NONE` or another unsupported value.
ApoCharmmError	With code `ApoCharmmErrorCode::Cuda` if crystal-dependent containers cannot be allocated, initialized, or transferred.
std::bad_alloc	If host state allocation fails.

Postcondition: The piston degree-of-freedom count is one, two, or three; every crystal-dependent piston array has that length and has been reset.; If a context is already attached, a default mass is computed from its atom masses.

Warning: Previously borrowed piston-container references and device pointers can be invalidated.

◆ setLangevinPistonFriction()

void CudaLangevinPistonIntegrator::setLangevinPistonFriction ( const double pgamma )

Sets the Langevin-piston friction coefficient.

Parameters

[in] pgamma Finite non-negative friction in inverse picoseconds.

Exceptions

ApoCharmmError	With code `ApoCharmmErrorCode::NotInitialized` if no crystal type has been selected.
ApoCharmmError	With code `ApoCharmmErrorCode::InvalidArgument` if `pgamma` is non-finite or negative.
ApoCharmmError	With code `ApoCharmmErrorCode::Cuda` if stochastic forcing factors cannot be transferred to device storage.

◆ setLangevinPistonFrictionSeed()

void CudaLangevinPistonIntegrator::setLangevinPistonFrictionSeed ( const std::uint64_t seed )

Sets the Langevin-piston RNG seed.

Parameters

[in] seed Dimensionless 64-bit seed.

Exceptions

ApoCharmmError With code ApoCharmmErrorCode::Cuda if a selected crystal requires RNG allocation or initialization and CUDA work fails.

Postcondition: The existing sequence position is preserved.

◆ setLangevinPistonMass()

void CudaLangevinPistonIntegrator::setLangevinPistonMass ( const std::vector< double > & mass )

Sets the Langevin-piston masses.

Parameters

[in] mass Borrowed values copied in crystal-degree-of-freedom order. The vector must have exactly the active degree-of-freedom count and every value must be finite and non-negative. The exact dimensional convention is not established by the repository.

Exceptions

ApoCharmmError	With code `ApoCharmmErrorCode::NotInitialized` if no crystal type has been selected.
ApoCharmmError	With code `ApoCharmmErrorCode::InvalidArgument` if the length is wrong or a value is non-finite or negative.
ApoCharmmError	With code `ApoCharmmErrorCode::Cuda` if masses, inverse masses, or derived friction factors cannot be transferred.

Postcondition: A zero mass stores an inverse mass of zero and disables motion of the corresponding piston degree of freedom.

◆ setMaxPredictorCorrectorIterations()

void CudaLangevinPistonIntegrator::setMaxPredictorCorrectorIterations ( const int maxPredictorCorrectorIterations )

Sets the number of piston predictor-corrector iterations.

Parameters

[in] maxPredictorCorrectorIterations Positive dimensionless iteration count.

Exceptions

ApoCharmmError With code ApoCharmmErrorCode::InvalidArgument if the value is not positive.

Note: One propagated step advances the recorded piston RNG sequence position once per configured iteration.

◆ setNoseHooverPistonForce()

void CudaLangevinPistonIntegrator::setNoseHooverPistonForce ( const double noseHooverPistonForce )

Sets the current Nose-Hoover velocity-increment state.

Parameters

[in] noseHooverPistonForce Finite native increment value.

Exceptions

ApoCharmmError	With code `ApoCharmmErrorCode::InvalidArgument` if the value is non-finite.
ApoCharmmError	With code `ApoCharmmErrorCode::Cuda` if device update fails.

Note: The propagation kernel stores a velocity increment despite the historical “force” name.

◆ setNoseHooverPistonForcePrevious()

void CudaLangevinPistonIntegrator::setNoseHooverPistonForcePrevious ( const double noseHooverPistonForcePrevious )

Sets the previous Nose-Hoover velocity-increment state.

Parameters

[in] noseHooverPistonForcePrevious Finite native previous-increment value.

Exceptions

ApoCharmmError	With code `ApoCharmmErrorCode::InvalidArgument` if the value is non-finite.
ApoCharmmError	With code `ApoCharmmErrorCode::Cuda` if device update fails.

◆ setNoseHooverPistonMass()

void CudaLangevinPistonIntegrator::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 the value 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 propagation divides by this value when Nose-Hoover temperature coupling is enabled.

◆ setNoseHooverPistonVelocity()

void CudaLangevinPistonIntegrator::setNoseHooverPistonVelocity ( const double noseHooverPistonVelocity )

Sets the current Nose-Hoover extended-variable velocity.

Parameters

[in] noseHooverPistonVelocity Finite native extended-state value.

Exceptions

ApoCharmmError	With code `ApoCharmmErrorCode::InvalidArgument` if the value is non-finite.
ApoCharmmError	With code `ApoCharmmErrorCode::Cuda` if device update fails.

◆ setNoseHooverPistonVelocityPrevious()

void CudaLangevinPistonIntegrator::setNoseHooverPistonVelocityPrevious ( const double noseHooverPistonVelocityPrevious )

Sets the previous Nose-Hoover extended-variable velocity.

Parameters

[in] noseHooverPistonVelocityPrevious Finite native previous-state value.

Exceptions

ApoCharmmError	With code `ApoCharmmErrorCode::InvalidArgument` if the value is non-finite.
ApoCharmmError	With code `ApoCharmmErrorCode::Cuda` if device update fails.

◆ setReferencePressure()

void CudaLangevinPistonIntegrator::setReferencePressure ( const std::vector< double > & referencePressure )

Sets the reference pressure tensor.

Parameters

[in] referencePressure Borrowed vector containing exactly nine finite row-major values in atmospheres, ordered xx, xy, xz, yx, yy, yz, zx, zy, zz. Values are copied.

Exceptions

ApoCharmmError	With code `ApoCharmmErrorCode::InvalidArgument` if the vector does not contain exactly nine values or any value is non-finite.
ApoCharmmError	With code `ApoCharmmErrorCode::Cuda` if the copied tensor cannot be transferred to device storage.

◆ setReferenceTemperature()

void CudaLangevinPistonIntegrator::setReferenceTemperature ( const double referenceTemperature )

Sets the reference temperature.

Parameters

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

Exceptions

ApoCharmmError	With code `ApoCharmmErrorCode::InvalidArgument` if `referenceTemperature` is non-finite or negative.
ApoCharmmError	With code `ApoCharmmErrorCode::NotInitialized` if a selected crystal has inconsistent piston state while friction factors are recomputed.
ApoCharmmError	With code `ApoCharmmErrorCode::Cuda` if updated stochastic factors cannot be transferred.

Postcondition: When a crystal has been selected, piston-friction factors are recomputed using the new temperature.

◆ setRngSequencePos()

void CudaLangevinPistonIntegrator::setRngSequencePos ( const unsigned long long int rngSequencePos )

Sets the piston RNG sequence position.

Parameters

[in] rngSequencePos Dimensionless Philox sequence position.

Exceptions

ApoCharmmError With code ApoCharmmErrorCode::Cuda if a selected crystal requires RNG allocation or initialization and CUDA work fails.

◆ setRngStateData()

void CudaLangevinPistonIntegrator::setRngStateData	(	const unsigned long long int	position,
		const std::vector< curandStatePhilox4_32_10_t > &	states
	)

protected

Copies decoded piston RNG state to device storage.

Parameters

[in]	position	Dimensionless sequence position.
[in]	states	Borrowed states copied during the call.

◆ setRngStates()

void CudaLangevinPistonIntegrator::setRngStates ( const std::string & rngStateString )

Restores serialized piston RNG states.

Parameters

[in] rngStateString Borrowed opaque string produced by getRngStates().

Exceptions

ApoCharmmError	With code `ApoCharmmErrorCode::NotInitialized` if no crystal type has been selected.
ApoCharmmError	With code `ApoCharmmErrorCode::InvalidArgument` if the decoded state count does not equal the active piston degree-of-freedom count.
ApoCharmmError	With code `ApoCharmmErrorCode::Runtime` if the string cannot be decoded.
ApoCharmmError	With code `ApoCharmmErrorCode::Cuda` if device allocation or transfer fails.

◆ useNoseHooverThermostat()

void CudaLangevinPistonIntegrator::useNoseHooverThermostat ( const bool usingNoseHooverThermostat )

Enables or disables Nose-Hoover temperature coupling.

Parameters

[in] usingNoseHooverThermostat true includes the Nose-Hoover extended variable in predictor-corrector updates; false omits it.

◆ useOldTemperature()

void CudaLangevinPistonIntegrator::useOldTemperature ( const bool usingOldTemperature )

Selects the on-step temperature estimator.

Parameters

[in] usingOldTemperature true selects kinetic-energy element 1 for native feedback and instantaneous temperature; false selects element 0.

◆ usingOldTemperature()

bool CudaLangevinPistonIntegrator::usingOldTemperature ( void ) const

Returns the native temperature-estimator selector.

Returns: true for element 1 and false for element 0.

Member Data Documentation

◆ m_LangevinPistonHalfStepVelocity

CudaContainer<double> CudaLangevinPistonIntegrator::m_LangevinPistonHalfStepVelocity

protected

Stores allocated half-step piston velocity values.

Current propagation does not update this container after reset.

◆ m_PressureReductionPartialSums

CudaContainer<double> CudaLangevinPistonIntegrator::m_PressureReductionPartialSums

protected

Stores component-major pressure-related reduction partial sums.

For a reduction with numBlocks first-pass blocks, component c and block b are stored at c * numBlocks + b. The same workspace is reused sequentially for the constraint virial, average kinetic pressure, and delta kinetic pressure.

◆ m_SurfaceTension

CudaContainer<double> CudaLangevinPistonIntegrator::m_SurfaceTension

protected

Stores the one-element target surface tension.

The current constructor allocates but does not initialize this value, and no public target setter exists.

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ CudaLangevinPistonIntegrator()

◆ ~CudaLangevinPistonIntegrator()

Member Function Documentation

◆ alloc()

◆ allocateLangevinPistonVariables()

◆ computeLangevinPistonMass()

◆ computeNoseHooverPistonMass()

◆ getAverageOldTemperature() [1/2]

◆ getAverageOldTemperature() [2/2]

◆ getAveragePressureScalar() [1/2]

◆ getAveragePressureScalar() [2/2]

◆ getAveragePressureTensor() [1/2]

◆ getAveragePressureTensor() [2/2]

◆ getAverageTemperature() [1/2]

◆ getAverageTemperature() [2/2]

◆ getCrystalType()

◆ getInstantaneousPressureScalar() [1/2]

◆ getInstantaneousPressureScalar() [2/2]

◆ getInstantaneousPressureTensor() [1/2]

◆ getInstantaneousPressureTensor() [2/2]

◆ getInstantaneousSurfaceTension()

◆ getInstantaneousTemperature()

◆ getKineticEnergy() [1/2]

◆ getKineticEnergy() [2/2]

◆ getLangevinPistonDeltaPosition() [1/2]

◆ getLangevinPistonDeltaPosition() [2/2]

◆ getLangevinPistonDeltaPositionPredicted() [1/2]

◆ getLangevinPistonDeltaPositionPredicted() [2/2]

◆ getLangevinPistonDeltaPositionPrevious() [1/2]

◆ getLangevinPistonDeltaPositionPrevious() [2/2]

◆ getLangevinPistonDeltaPressure() [1/2]

◆ getLangevinPistonDeltaPressure() [2/2]

◆ getLangevinPistonFrictionSeed()

◆ getLangevinPistonHalfStepPosition() [1/2]

◆ getLangevinPistonHalfStepPosition() [2/2]

◆ getLangevinPistonHalfStepVelocity() [1/2]

◆ getLangevinPistonHalfStepVelocity() [2/2]

◆ getLangevinPistonMass() [1/2]

◆ getLangevinPistonMass() [2/2]

◆ getLangevinPistonOnStepPosition() [1/2]

◆ getLangevinPistonOnStepPosition() [2/2]

◆ getLangevinPistonOnStepVelocity() [1/2]

◆ getLangevinPistonOnStepVelocity() [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]

◆ getReferencePressureTensor() [1/2]

◆ getReferencePressureTensor() [2/2]

◆ getReferenceTemperature()

◆ getRngSequencePos()

◆ getRngStates()

◆ initializeFromRestartFileImpl()

◆ resetAverages()

◆ setConstantSurfaceTension()

◆ setCrystalType()

◆ setLangevinPistonFriction()

◆ setLangevinPistonFrictionSeed()

◆ setLangevinPistonMass()

◆ setMaxPredictorCorrectorIterations()

◆ setNoseHooverPistonForce()

◆ setNoseHooverPistonForcePrevious()

◆ setNoseHooverPistonMass()

◆ setNoseHooverPistonVelocity()

◆ setNoseHooverPistonVelocityPrevious()

◆ setReferencePressure()

◆ setReferenceTemperature()

◆ setRngSequencePos()