Open Qmin: simpleModel Class Reference

A base interfacing class that defines common operations. More...

#include <simpleModel.h>

Inheritance diagram for simpleModel:

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Collaboration diagram for simpleModel:

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Public Member Functions
	simpleModel (int n, bool _useGPU=false, bool _neverGPU=false)
	The base constructor requires the number of particles. More...

	simpleModel ()
	a blank default constructor More...

void	initializeSimpleModel (int n)
	initialize the size of the basic data structure arrays More...

virtual void	setGPU (bool _useGPU=true)
	Enforce GPU operation. More...

virtual int	getNumberOfParticles ()
	get the number of degrees of freedom, defaulting to the number of cells More...

virtual void	moveParticles (GPUArray< dVec > &displacements, scalar scale=1.)
	move the degrees of freedom More...

virtual void	computeForces (bool zeroOutForces=false)
	do everything unusual to compute additional forces... by default, sets forces to zero More...

void	setParticlePositions (GPUArray< dVec > &newPositions)

void	setParticlePositions (vector< dVec > &newPositions)

void	setParticlePositionsRandomly (noiseSource &noise)

scalar	setVelocitiesMaxwellBoltzmann (scalar T, noiseSource &noise)
	Set velocities via a temperature. The return value is the total kinetic energy. More...

virtual scalar	computeKineticEnergy (bool verbose=false)
	compute the current KE More...

virtual scalar	computeInstantaneousTemperature (bool fixedMomentum=true)
	compute the dimension-dependent instantaneous temperature More...

virtual void	spatialSorting ()
	do everything necessary to perform a Hilbert sort More...

virtual GPUArray< dVec > &	returnPositions ()
	return a reference to the GPUArray of positions More...

virtual GPUArray< dVec > &	returnForces ()
	return a reference to the GPUArray of the current forces More...

virtual GPUArray< int > &	returnTypes ()
	return a reference to the GPUArray of the integer types More...

virtual GPUArray< dVec > &	returnVelocities ()
	return a reference to the GPUArray of the current velocities More...

virtual GPUArray< scalar > &	returnDefectMeasures ()
	return a reference to the GPUArray of the current defects More...

virtual void	setNThreads (int n)
	allow for setting multiple threads More...

virtual void	displaceBoundaryObject (int objectIndex, int motionDirection, int magnitude)

virtual void	freeGPUArrays (bool freeVelocities, bool freeRadii, bool freeMasses)
	some situations do not require us to maintain various data structures More...

virtual scalar	getClassSize ()
	return size of data in class in GB More...

Public Attributes
bool	selfForceCompute
	Does this model have a special force it needs to compute itself? More...

BoxPtr	Box
	The space in which the particles live. More...

bool	forcesComputed
	Are the forces current? set to false after every call to moveParticles. set to true after the SIMULATION calls computeForces. More...

GPUArray< scalar >	defectMeasures
	scalars that can represent different defect measures More...

bool	neverGPU
	Whereas useGPU can be turned on and off, neverGPU is fixed. More...

Protected Attributes
int	N
	The number of particles. More...

int	nThreads =1
	number of threads to use More...

GPUArray< dVec >	positions
	particle positions More...

GPUArray< dVec >	velocities
	particle velocities More...

GPUArray< dVec >	forces
	Forces on particles. More...

GPUArray< int >	types
	particle types More...

bool	useGPU
	particle radii More...

Detailed Description

A base interfacing class that defines common operations.

This provides an interface, guaranteeing that SimpleModel S will provide access to S.setGPU(); S.getNumberOfParticles(); S.computeForces(); S.moveParticles(); S.returnForces(); S.returnPositions(); S.returnVelocities(); S.returnRadii(); S.returnMasses(); S.returnTypes(); S.spatialSorting(); S.returnAdditionalData();

Constructor & Destructor Documentation

◆ simpleModel() [1/2]

simpleModel::simpleModel	(	int	n,
		bool	_useGPU = `false`,
		bool	_neverGPU = `false`
	)

The base constructor requires the number of particles.

Set the size of basic data structures...

References Box, initializeSimpleModel(), n, and N.

◆ simpleModel() [2/2]

simpleModel::simpleModel ( )

inline

a blank default constructor

Member Function Documentation

◆ initializeSimpleModel()

void simpleModel::initializeSimpleModel ( int n )

initialize the size of the basic data structure arrays

actually set the array sizes. positions, velocities, forces are zero masses are set to unity

References defectMeasures, forces, make_dVec(), n, N, neverGPU, GPUArray< T >::noGPU, positions, GPUArray< T >::resize(), selfForceCompute, types, and velocities.

Referenced by cubicLattice::initializeNSites(), setParticlePositions(), and simpleModel().

◆ setGPU()

virtual void simpleModel::setGPU ( bool _useGPU = true )

inlinevirtual

Enforce GPU operation.

References useGPU.

◆ getNumberOfParticles()

virtual int simpleModel::getNumberOfParticles ( )

inlinevirtual

get the number of degrees of freedom, defaulting to the number of cells

References N.

◆ moveParticles()

void simpleModel::moveParticles	(	GPUArray< dVec > &	displacement,
		scalar	scale = `1.`
	)

virtual

move the degrees of freedom

move particles on either CPU or gpu

Reimplemented in qTensorLatticeModel, and cubicLattice.

References Box, ArrayHandle< T >::data, access_location::device, forcesComputed, gpu_move_particles(), access_location::host, N, positions, access_mode::read, access_mode::readwrite, and useGPU.

◆ computeForces()

void simpleModel::computeForces ( bool zeroOutForces = false )

virtual

do everything unusual to compute additional forces... by default, sets forces to zero

References ArrayHandle< T >::data, forces, gpu_set_array(), N, and useGPU.

◆ setParticlePositions() [1/2]

void simpleModel::setParticlePositions ( GPUArray< dVec > & newPositions )

References Box, ArrayHandle< T >::data, GPUArray< T >::getNumElements(), initializeSimpleModel(), N, and positions.

◆ setParticlePositions() [2/2]

void simpleModel::setParticlePositions ( vector< dVec > & newPositions )

References Box, ArrayHandle< T >::data, initializeSimpleModel(), N, and positions.

◆ setParticlePositionsRandomly()

void simpleModel::setParticlePositionsRandomly ( noiseSource & noise )

References Box, ArrayHandle< T >::data, noiseSource::getRealUniform(), N, and positions.

◆ setVelocitiesMaxwellBoltzmann()

scalar simpleModel::setVelocitiesMaxwellBoltzmann	(	scalar	T,
		noiseSource &	noise
	)

Set velocities via a temperature. The return value is the total kinetic energy.

References ArrayHandle< T >::data, dot(), noiseSource::getRealNormal(), N, scalar, and velocities.

◆ computeKineticEnergy()

scalar simpleModel::computeKineticEnergy ( bool verbose = false )

virtual

compute the current KE

References ArrayHandle< T >::data, dot(), N, scalar, and velocities.

◆ computeInstantaneousTemperature()

scalar simpleModel::computeInstantaneousTemperature ( bool fixedMomentum = true )

virtual

compute the dimension-dependent instantaneous temperature

References ArrayHandle< T >::data, dot(), N, scalar, and velocities.

◆ spatialSorting()

virtual void simpleModel::spatialSorting ( )

inlinevirtual

do everything necessary to perform a Hilbert sort

◆ returnPositions()

virtual GPUArray<dVec>& simpleModel::returnPositions ( )

inlinevirtual

return a reference to the GPUArray of positions

References positions.

◆ returnForces()

virtual GPUArray<dVec>& simpleModel::returnForces ( )

inlinevirtual

return a reference to the GPUArray of the current forces

References forces.

◆ returnTypes()

virtual GPUArray<int>& simpleModel::returnTypes ( )

inlinevirtual

return a reference to the GPUArray of the integer types

References types.

◆ returnVelocities()

virtual GPUArray<dVec>& simpleModel::returnVelocities ( )

inlinevirtual

return a reference to the GPUArray of the current velocities

References velocities.

◆ returnDefectMeasures()

virtual GPUArray<scalar>& simpleModel::returnDefectMeasures ( )

inlinevirtual

return a reference to the GPUArray of the current defects

◆ setNThreads()

virtual void simpleModel::setNThreads ( int n )

inlinevirtual

allow for setting multiple threads

References n, and nThreads.

◆ displaceBoundaryObject()

virtual void simpleModel::displaceBoundaryObject	(	int	objectIndex,
		int	motionDirection,
		int	magnitude
	)

inlinevirtual

Reimplemented in cubicLattice.

◆ freeGPUArrays()

virtual void simpleModel::freeGPUArrays	(	bool	freeVelocities,
		bool	freeRadii,
		bool	freeMasses
	)

inlinevirtual

some situations do not require us to maintain various data structures

◆ getClassSize()

virtual scalar simpleModel::getClassSize ( )

inlinevirtual

return size of data in class in GB

Reimplemented in cubicLattice, qTensorLatticeModel, and multirankQTensorLatticeModel.

References defectMeasures, forces, GPUArray< T >::getNumElements(), positions, scalar, types, and velocities.

Referenced by cubicLattice::getClassSize().

Member Data Documentation

◆ selfForceCompute

bool simpleModel::selfForceCompute

Does this model have a special force it needs to compute itself?

Referenced by cubicLattice::cubicLattice(), and initializeSimpleModel().

◆ Box

BoxPtr simpleModel::Box

The space in which the particles live.

Referenced by cubicLattice::cubicLattice(), moveParticles(), setParticlePositions(), setParticlePositionsRandomly(), and simpleModel().

◆ forcesComputed

bool simpleModel::forcesComputed

Are the forces current? set to false after every call to moveParticles. set to true after the SIMULATION calls computeForces.

Referenced by moveParticles().

◆ defectMeasures

GPUArray<scalar> simpleModel::defectMeasures

scalars that can represent different defect measures

Referenced by qTensorLatticeModel::computeDefectMeasures(), getClassSize(), initializeSimpleModel(), and qTensorLatticeModel::qTensorLatticeModel().

◆ neverGPU

bool simpleModel::neverGPU

Whereas useGPU can be turned on and off, neverGPU is fixed.

Referenced by cubicLattice::createBoundaryObject(), cubicLattice::cubicLattice(), cubicLattice::initializeNSites(), initializeSimpleModel(), multirankQTensorLatticeModel::multirankQTensorLatticeModel(), and qTensorLatticeModel::qTensorLatticeModel().

◆ N

int simpleModel::N

protected

The number of particles.

◆ nThreads

int simpleModel::nThreads =1

protected

number of threads to use

Referenced by setNThreads().

◆ positions

GPUArray<dVec> simpleModel::positions

protected

particle positions

◆ velocities

GPUArray<dVec> simpleModel::velocities

protected

particle velocities

Referenced by computeInstantaneousTemperature(), computeKineticEnergy(), getClassSize(), initializeSimpleModel(), multirankQTensorLatticeModel::multirankQTensorLatticeModel(), returnVelocities(), and setVelocitiesMaxwellBoltzmann().

◆ forces

GPUArray<dVec> simpleModel::forces

protected

Forces on particles.

Referenced by computeForces(), getClassSize(), initializeSimpleModel(), multirankQTensorLatticeModel::multirankQTensorLatticeModel(), and returnForces().

◆ types

GPUArray<int> simpleModel::types

protected

particle types

Referenced by cubicLattice::averagePosition(), qTensorLatticeModel::computeDefectMeasures(), cubicLattice::createBoundaryObject(), cubicLattice::displaceBoundaryObject(), qTensorLatticeModel::getAverageEigenvalues(), getClassSize(), initializeSimpleModel(), multirankQTensorLatticeModel::multirankQTensorLatticeModel(), multirankQTensorLatticeModel::prepareSendingBuffer(), multirankQTensorLatticeModel::readReceivingBuffer(), returnTypes(), and qTensorLatticeModel::setNematicQTensorRandomly().

◆ useGPU

bool simpleModel::useGPU

protected

particle radii

particle masses Whether the GPU should be used to compute anything

Referenced by qTensorLatticeModel::computeDefectMeasures(), computeForces(), cubicLattice::cubicLattice(), cubicLattice::displaceBoundaryObject(), cubicLattice::moveParticles(), qTensorLatticeModel::moveParticles(), moveParticles(), multirankQTensorLatticeModel::prepareSendingBuffer(), multirankQTensorLatticeModel::readReceivingBuffer(), setGPU(), qTensorLatticeModel::setNematicQTensorRandomly(), and cubicLattice::setSpinsRandomly().

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

Public Member Functions

Public Attributes

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ simpleModel() [1/2]

◆ simpleModel() [2/2]

Member Function Documentation

◆ initializeSimpleModel()

◆ setGPU()

◆ getNumberOfParticles()

◆ moveParticles()

◆ computeForces()

◆ setParticlePositions() [1/2]

◆ setParticlePositions() [2/2]

◆ setParticlePositionsRandomly()

◆ setVelocitiesMaxwellBoltzmann()

◆ computeKineticEnergy()

◆ computeInstantaneousTemperature()

◆ spatialSorting()

◆ returnPositions()

◆ returnForces()

◆ returnTypes()

◆ returnVelocities()

◆ returnDefectMeasures()

◆ setNThreads()

◆ displaceBoundaryObject()

◆ freeGPUArrays()

◆ getClassSize()

Member Data Documentation

◆ selfForceCompute

◆ Box

◆ forcesComputed

◆ defectMeasures

◆ neverGPU

◆ N

◆ nThreads

◆ positions

◆ velocities

◆ forces

◆ types

◆ useGPU