Instrumentation for Gaussian Chain fluids. More...

#include <GaussianChains.hpp>

Inheritance diagram for OpenMPCD::CUDA::MPCFluid::Instrumentation::GaussianChains:

Collaboration diagram for OpenMPCD::CUDA::MPCFluid::Instrumentation::GaussianChains:

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Public Member Functions
	GaussianChains (const unsigned int chainLength, const Simulation const sim, DeviceMemoryManager const devMemMgr, const MPCFluid::GaussianChains *const mpcFluid_)
	The constructor. More...

virtual	~GaussianChains ()
	The destructor. More...

void	measure ()
	Performs measurements. More...

void	save (const std::string &rundir) const
	Saves the data to the given run directory. More...

const LogicalEntityMeanSquareDisplacement *	getLogicalEntityMeanSquareDisplacement () const
	Returns the `LogicalEntityMeanSquareDisplacement` instance, or `nullptr` if none was configured. More...

const NormalModeAutocorrelation *	getNormalModeAutocorrelation () const
	Returns the `NormalModeAutocorrelation` instance, or `nullptr` if none was configured. More...

Protected Member Functions
virtual void	measureSpecific ()
	Performs measurements. More...

virtual void	saveSpecific (const std::string &rundir) const
	Saves the data to the given run directory. More...

Protected Attributes
FourierTransformedVelocity::Base *	fourierTransformedVelocity
	Measures Fourier-transformed velocities. More...

LogicalEntityMeanSquareDisplacement *	logicalEntityMeanSquareDisplacement
	Measures the mean square displacement of the centers of mass of the logical entities of the fluid. More...

NormalModeAutocorrelation *	normalModeAutocorrelation
	Measures the autocorrelation of normal mode coordinates. More...

VelocityAutocorrelation::Base *	velocityAutocorrelation
	Measures velocity autocorrelation. More...

Detailed Description

Instrumentation for Gaussian Chain fluids.

If the OpenMPCD::Configuration contains a key instrumentation.gaussianChains.squaredBondLengths, which must be set only if there are at least two particles per chain, this object will measure the squared lengths of each of the bonds, bond 0 being the one connecting particles 0 and 1 in a chain, bond 1 connecting particles 1 and 2, and so forth up to bond N_particlesPerChain - 1.

The data measured this way will be saved to the file gaussianChains--squaredBondLengths.txt, which will contain (after comment lines starting with #) a line for each bond, each consisting of

the bond number, starting at 0,
the mean square bond length,
the sample size,
the standard deviation,
the optimal DDDA block ID, in the sense of OpenMPCD::OnTheFlyStatisticsDDDA::getOptimalBlockIDForStandardErrorOfTheMean,
the optimal standard error of the mean, in the sense of OpenMPCD::OnTheFlyStatisticsDDDA::getOptimalStandardErrorOfTheMean,
whether the standard error of the mean estimation is reliable, in the sense of OpenMPCD::OnTheFlyStatisticsDDDA::optimalStandardErrorOfTheMeanEstimateIsReliable, as either 1 for true, and 0 for false.

Definition at line 50 of file Instrumentation/GaussianChains.hpp.

Constructor & Destructor Documentation

◆ GaussianChains()

GaussianChains::GaussianChains	(	const unsigned int	chainLength,
		const Simulation *const	sim,
		DeviceMemoryManager *const	devMemMgr,
		const MPCFluid::GaussianChains *const	mpcFluid_
	)

The constructor.

Parameters

[in]	chainLength	The number of MPC fluid particles per chain.
[in]	sim	The simulation instance.
[in]	devMemMgr	The Device memory manager.
[in]	mpcFluid_	The MPC fluid to measure.

Definition at line 8 of file GaussianChains.cpp.

◆ ~GaussianChains()

virtual OpenMPCD::CUDA::MPCFluid::Instrumentation::GaussianChains::~GaussianChains ( )

inlinevirtual

The destructor.

Definition at line 68 of file Instrumentation/GaussianChains.hpp.

Member Function Documentation

◆ getLogicalEntityMeanSquareDisplacement()

const LogicalEntityMeanSquareDisplacement* OpenMPCD::CUDA::MPCFluid::Instrumentation::Base::getLogicalEntityMeanSquareDisplacement ( ) const

inlineinherited

Returns the LogicalEntityMeanSquareDisplacement instance, or nullptr if none was configured.

Definition at line 129 of file CUDA/MPCFluid/Instrumentation/Base.hpp.

◆ getNormalModeAutocorrelation()

const NormalModeAutocorrelation* OpenMPCD::CUDA::MPCFluid::Instrumentation::Base::getNormalModeAutocorrelation ( ) const

inlineinherited

Returns the NormalModeAutocorrelation instance, or nullptr if none was configured.

Definition at line 139 of file CUDA/MPCFluid/Instrumentation/Base.hpp.

◆ measure()

void OpenMPCD::CUDA::MPCFluid::Instrumentation::Base::measure ( )

inlineinherited

Performs measurements.

Definition at line 86 of file CUDA/MPCFluid/Instrumentation/Base.hpp.

◆ measureSpecific()

void GaussianChains::measureSpecific ( )

protectedvirtual

Performs measurements.

Implements OpenMPCD::CUDA::MPCFluid::Instrumentation::Base.

Definition at line 48 of file GaussianChains.cpp.

◆ save()

void OpenMPCD::CUDA::MPCFluid::Instrumentation::Base::save ( const std::string & rundir ) const

inlineinherited

Saves the data to the given run directory.

Parameters

[in] rundir The path to the run directory.

Definition at line 107 of file CUDA/MPCFluid/Instrumentation/Base.hpp.

◆ saveSpecific()

void GaussianChains::saveSpecific ( const std::string & rundir ) const

protectedvirtual

Saves the data to the given run directory.

Parameters

[in] rundir The path to the run directory.

Implements OpenMPCD::CUDA::MPCFluid::Instrumentation::Base.

Definition at line 77 of file GaussianChains.cpp.

Member Data Documentation

◆ fourierTransformedVelocity

FourierTransformedVelocity::Base* OpenMPCD::CUDA::MPCFluid::Instrumentation::Base::fourierTransformedVelocity

protectedinherited

Measures Fourier-transformed velocities.

Definition at line 160 of file CUDA/MPCFluid/Instrumentation/Base.hpp.

◆ logicalEntityMeanSquareDisplacement

LogicalEntityMeanSquareDisplacement* OpenMPCD::CUDA::MPCFluid::Instrumentation::Base::logicalEntityMeanSquareDisplacement

protectedinherited

Measures the mean square displacement of the centers of mass of the logical entities of the fluid.

Definition at line 163 of file CUDA/MPCFluid/Instrumentation/Base.hpp.

◆ normalModeAutocorrelation

NormalModeAutocorrelation* OpenMPCD::CUDA::MPCFluid::Instrumentation::Base::normalModeAutocorrelation

protectedinherited

Measures the autocorrelation of normal mode coordinates.

Definition at line 167 of file CUDA/MPCFluid/Instrumentation/Base.hpp.

◆ velocityAutocorrelation

VelocityAutocorrelation::Base* OpenMPCD::CUDA::MPCFluid::Instrumentation::Base::velocityAutocorrelation

protectedinherited

Measures velocity autocorrelation.

Definition at line 169 of file CUDA/MPCFluid/Instrumentation/Base.hpp.

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

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ GaussianChains()

◆ ~GaussianChains()

Member Function Documentation

◆ getLogicalEntityMeanSquareDisplacement()

◆ getNormalModeAutocorrelation()

◆ measure()

◆ measureSpecific()

◆ save()

◆ saveSpecific()

Member Data Documentation

◆ fourierTransformedVelocity

◆ logicalEntityMeanSquareDisplacement

◆ normalModeAutocorrelation

◆ velocityAutocorrelation