Open Qmin: updater Class Reference

A base class for implementing simple updaters. More...

#include <baseUpdater.h>

Inheritance diagram for updater:

[legend]

Public Member Functions
	updater ()
	by default, updaters are called every timestep with no offset More...

	updater (int _p)

virtual void	Update (int timestep)
	The fundamental function that a controlling Simulation can call. More...

virtual void	performUpdate ()
	The function which performs the update. More...

void	setSimulation (shared_ptr< basicSimulation > _sim)
	set the simulation More...

virtual void	setModel (shared_ptr< simpleModel > _model)
	virtual function to allow the model to be a derived class More...

virtual void	initializeFromModel ()
	by default, set Ndof More...

void	setPeriod (int _p)
	set the period More...

void	setPhase (int _p)
	set the phase More...

virtual void	spatialSorting ()
	allow for spatial sorting to be called if necessary... More...

virtual void	setReproducible (bool rep)
	Allow for a reproducibility call to be made. More...

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

int	getNdof ()
	Get the number of degrees of freedom of the equation of motion. More...

void	setNdof (int _n)
	Set the number of degrees of freedom of the equation of motion. More...

virtual void	setDeltaT (scalar dt)
	allow all updaters to potentially implement an internal time scale More...

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

virtual scalar	getMaxForce ()

void	setMaximumIterations (int maxIt)
	Set the maximum number of iterations before terminating (or set to -1 to ignore) More...

int	getCurrentIterations ()

int	getMaxIterations ()

void	setCurrentIterations (int newIterations)

virtual scalar	getClassSize ()

int	getNTotal ()
	communicate the number of non-object sites across ranks More...

Public Attributes
shared_ptr< basicSimulation >	sim
	A pointer to the governing simulation. More...

shared_ptr< simpleModel >	model
	A pointer to a simpleModel that the updater acts on. More...

vector< scalar >	updaterData

int	iterations
	The number of iterations performed. More...

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

int	Period
	The period of the updater... the updater will work every Period timesteps. More...

int	Phase
	The phase of the updater... the updater will work every Period timesteps offset by a phase. More...

bool	useGPU
	whether the updater does its work on the GPU or not More...

bool	neverGPU
	whether the updater never does work on the GPU More...

int	Ndof
	some measure of the number of degrees of freedom the equations of motion might need to know about locally More...

int	nTotal
	the total number of non-object sites across all ranks More...

bool	reproducible
	whether the RNGs give reproducible results More...

scalar	deltaT
	The internal time step size. More...

int	maxIterations
	The maximum number of iterations allowed. More...

Detailed Description

A base class for implementing simple updaters.

In dDimensionalSimulation an updater is some class object that can update something about the underlying state of the system. An example might be an equation of motion, or an updater that periodically subtracts off any center-of-mass motion of a system as it evolves, etc.. A simulation will call all updaters in a loop, e.g. for(each updater i in list) updater[i].Update(Timestep) To facilitate this structure, but acknowledge that any given updater might only need to be called occasionally, the Update function is passed a timestep, and each updaters has a period that should be set.

Constructor & Destructor Documentation

◆ updater() [1/2]

updater::updater ( )

inline

by default, updaters are called every timestep with no offset

References Period, Phase, reproducible, and useGPU.

◆ updater() [2/2]

updater::updater ( int _p )

inline

References Period, and Phase.

Member Function Documentation

◆ Update()

virtual void updater::Update ( int timestep )

inlinevirtual

The fundamental function that a controlling Simulation can call.

References performUpdate(), Period, and Phase.

◆ performUpdate()

void updater::performUpdate ( )

virtual

The function which performs the update.

Reimplemented in energyMinimizerFIRE, energyMinimizerGradientDescent, energyMinimizerLoLBFGS, energyMinimizerNesterovAG, energyMinimizerAdam, and equationOfMotion.

References sim.

Referenced by Update().

◆ setSimulation()

void updater::setSimulation ( shared_ptr< basicSimulation > _sim )

inline

set the simulation

References sim.

◆ setModel()

virtual void updater::setModel ( shared_ptr< simpleModel > _model )

inlinevirtual

virtual function to allow the model to be a derived class

References initializeFromModel(), and model.

Referenced by energyMinimizerFIRE::energyMinimizerFIRE(), energyMinimizerGradientDescent::energyMinimizerGradientDescent(), energyMinimizerLoLBFGS::energyMinimizerLoLBFGS(), and energyMinimizerNesterovAG::energyMinimizerNesterovAG().

◆ initializeFromModel()

virtual void updater::initializeFromModel ( )

inlinevirtual

by default, set Ndof

Reimplemented in energyMinimizerFIRE, energyMinimizerGradientDescent, equationOfMotion, energyMinimizerLoLBFGS, energyMinimizerNesterovAG, and energyMinimizerAdam.

References model, and Ndof.

Referenced by setModel().

◆ setPeriod()

void updater::setPeriod ( int _p )

inline

set the period

References Period.

◆ setPhase()

void updater::setPhase ( int _p )

inline

set the phase

References Phase.

◆ spatialSorting()

virtual void updater::spatialSorting ( )

inlinevirtual

allow for spatial sorting to be called if necessary...

◆ setReproducible()

virtual void updater::setReproducible ( bool rep )

inlinevirtual

Allow for a reproducibility call to be made.

References reproducible.

◆ setGPU()

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

inlinevirtual

Enforce GPU operation.

References useGPU.

Referenced by energyMinimizerNesterovAG::initializeParameters(), energyMinimizerLoLBFGS::initializeParameters(), energyMinimizerGradientDescent::initializeParameters(), and energyMinimizerFIRE::initializeParameters().

◆ getNdof()

int updater::getNdof ( )

inline

Get the number of degrees of freedom of the equation of motion.

References Ndof.

◆ setNdof()

void updater::setNdof ( int _n )

inline

Set the number of degrees of freedom of the equation of motion.

References Ndof.

◆ setDeltaT()

virtual void updater::setDeltaT ( scalar dt )

inlinevirtual

allow all updaters to potentially implement an internal time scale

Reimplemented in energyMinimizerFIRE.

References deltaT.

Referenced by energyMinimizerGradientDescent::initializeParameters(), and energyMinimizerGradientDescent::setGradientDescentParameters().

◆ setNThreads()

virtual void updater::setNThreads ( int n )

inlinevirtual

allow for setting multiple threads

References n, and nThreads.

◆ getMaxForce()

virtual scalar updater::getMaxForce ( )

inlinevirtual

Reimplemented in energyMinimizerFIRE, energyMinimizerGradientDescent, energyMinimizerLoLBFGS, energyMinimizerNesterovAG, and energyMinimizerAdam.

◆ setMaximumIterations()

void updater::setMaximumIterations ( int maxIt )

inline

Set the maximum number of iterations before terminating (or set to -1 to ignore)

References maxIterations.

◆ getCurrentIterations()

int updater::getCurrentIterations ( )

inline

References iterations.

◆ getMaxIterations()

int updater::getMaxIterations ( )

inline

References maxIterations.

◆ setCurrentIterations()

void updater::setCurrentIterations ( int newIterations )

inline

References iterations.

◆ getClassSize()

virtual scalar updater::getClassSize ( )

inlinevirtual

Reimplemented in energyMinimizerFIRE, energyMinimizerLoLBFGS, energyMinimizerGradientDescent, and equationOfMotion.

References scalar.

Referenced by equationOfMotion::getClassSize().

◆ getNTotal()

int updater::getNTotal ( )

communicate the number of non-object sites across ranks

References access_location::host, model, Ndof, nTotal, access_mode::read, sim, and updaterData.

Member Data Documentation

◆ sim

shared_ptr<basicSimulation> updater::sim

◆ model

shared_ptr<simpleModel> updater::model

A pointer to a simpleModel that the updater acts on.

◆ updaterData

vector<scalar> updater::updaterData

Referenced by energyMinimizerFIRE::fireStepCPU(), energyMinimizerFIRE::fireStepGPU(), getNTotal(), energyMinimizerGradientDescent::gradientDescentCPU(), energyMinimizerGradientDescent::gradientDescentGPU(), energyMinimizerGradientDescent::initializeParameters(), and energyMinimizerFIRE::initializeParameters().

◆ iterations

int updater::iterations

The number of iterations performed.

Referenced by energyMinimizerFIRE::fireStepCPU(), energyMinimizerFIRE::fireStepGPU(), getCurrentIterations(), energyMinimizerAdam::initializeFromModel(), energyMinimizerNesterovAG::initializeParameters(), energyMinimizerLoLBFGS::initializeParameters(), energyMinimizerGradientDescent::initializeParameters(), energyMinimizerFIRE::initializeParameters(), energyMinimizerLoLBFGS::LoLBFGSStepCPU(), energyMinimizerLoLBFGS::LoLBFGSStepGPU(), energyMinimizerAdam::minimize(), energyMinimizerNesterovAG::minimize(), energyMinimizerLoLBFGS::minimize(), energyMinimizerGradientDescent::minimize(), energyMinimizerFIRE::minimize(), and setCurrentIterations().

◆ nThreads

int updater::nThreads =1

protected

number of threads to use

Referenced by setNThreads().

◆ Period

int updater::Period

protected

The period of the updater... the updater will work every Period timesteps.

Referenced by setPeriod(), Update(), and updater().

◆ Phase

int updater::Phase

protected

The phase of the updater... the updater will work every Period timesteps offset by a phase.

Referenced by setPhase(), Update(), and updater().

◆ useGPU

bool updater::useGPU

protected

whether the updater does its work on the GPU or not

Referenced by energyMinimizerFIRE::fireStep(), energyMinimizerGradientDescent::gradientDescentStep(), equationOfMotion::integrateEquationOfMotion(), energyMinimizerAdam::minimize(), energyMinimizerNesterovAG::minimize(), energyMinimizerLoLBFGS::minimize(), setGPU(), and updater().

◆ neverGPU

bool updater::neverGPU

protected

whether the updater never does work on the GPU

Referenced by equationOfMotion::initializeFromModel(), energyMinimizerGradientDescent::initializeFromModel(), and energyMinimizerFIRE::initializeFromModel().

◆ Ndof

int updater::Ndof

protected

some measure of the number of degrees of freedom the equations of motion might need to know about locally

Referenced by energyMinimizerAdam::adamStepCPU(), energyMinimizerAdam::adamStepGPU(), energyMinimizerFIRE::fireStepCPU(), energyMinimizerFIRE::fireStepGPU(), getNdof(), getNTotal(), energyMinimizerGradientDescent::gradientDescentCPU(), energyMinimizerGradientDescent::gradientDescentGPU(), energyMinimizerAdam::initializeFromModel(), energyMinimizerNesterovAG::initializeFromModel(), energyMinimizerLoLBFGS::initializeFromModel(), equationOfMotion::initializeFromModel(), energyMinimizerGradientDescent::initializeFromModel(), energyMinimizerFIRE::initializeFromModel(), initializeFromModel(), energyMinimizerFIRE::initializeParameters(), velocityVerlet::integrateEOMCPU(), velocityVerlet::integrateEOMGPU(), equationOfMotion::integrateEquationOfMotion(), energyMinimizerLoLBFGS::lineSearchCPU(), energyMinimizerLoLBFGS::LoLBFGSStepCPU(), energyMinimizerLoLBFGS::LoLBFGSStepGPU(), energyMinimizerAdam::minimize(), energyMinimizerNesterovAG::minimize(), energyMinimizerLoLBFGS::minimize(), energyMinimizerGradientDescent::minimize(), energyMinimizerFIRE::minimize(), energyMinimizerNesterovAG::nesterovStepCPU(), energyMinimizerNesterovAG::nesterovStepGPU(), and setNdof().

◆ nTotal

int updater::nTotal

protected

the total number of non-object sites across all ranks

◆ reproducible

bool updater::reproducible

protected

whether the RNGs give reproducible results

Referenced by setReproducible(), and updater().

◆ deltaT

scalar updater::deltaT

protected

The internal time step size.

◆ maxIterations

int updater::maxIterations

protected

The maximum number of iterations allowed.

Referenced by getMaxIterations(), energyMinimizerAdam::minimize(), energyMinimizerNesterovAG::minimize(), energyMinimizerLoLBFGS::minimize(), and setMaximumIterations().

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

Public Member Functions

Public Attributes

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ updater() [1/2]

◆ updater() [2/2]

Member Function Documentation

◆ Update()

◆ performUpdate()

◆ setSimulation()

◆ setModel()

◆ initializeFromModel()

◆ setPeriod()

◆ setPhase()

◆ spatialSorting()

◆ setReproducible()

◆ setGPU()

◆ getNdof()

◆ setNdof()

◆ setDeltaT()

◆ setNThreads()

◆ getMaxForce()

◆ setMaximumIterations()

◆ getCurrentIterations()

◆ getMaxIterations()

◆ setCurrentIterations()

◆ getClassSize()

◆ getNTotal()

Member Data Documentation

◆ sim

◆ model

◆ updaterData

◆ iterations

◆ nThreads

◆ Period

◆ Phase

◆ useGPU

◆ neverGPU

◆ Ndof

◆ nTotal

◆ reproducible

◆ deltaT

◆ maxIterations