Simulator Class Reference

This class implements the simulation of the particle system. More...

#include <Simulator.h>

Collaboration diagram for Simulator:

Public Member Functions
	Simulator ()=delete
	Simulator (SimulationSettings &simulationSettings, FileHandler::outputFormat outputFormat)
	Constructor to contruct a new simulation evironment. More...
	Simulator (DirectSumSimulationParameters &parameters, std::string &inputFilePath, FileHandler::outputFormat outputFormat, int outputFrequency, std::string &outputFileBaseName)
	Legacy constructor to construct a new simulation environment using the direct sum algorithm. More...
void	run (bool benchmark)
	Run the simulation. More...
void	loadState (std::string &pathToMolecules)
	Load the state of all molecules from a previous simulation back into this simulation. More...
void	saveState ()
	Export the current state of all molecules to a txt file for using them in a new simulation. More...
ParticleContainer &	getParticles ()
	Get the Particle container of this simulator. More...
unsigned long long	getTotalMoleculeUpdates () const

Private Attributes
bool	computeProfiles
std::unique_ptr< Statistics >	statistics
std::array< double, 3 >	domainSize {}
std::unique_ptr< Thermostat >	thermostat
int	nThermostat
bool	useThermostat
bool	initialiseSystemWithBrownianMotion
bool	applyScalingGradually
std::unique_ptr< Force >	force
std::unique_ptr< Model >	model
double	deltaT
double	endT
int	outputFrequency
std::string	outputFileBaseName
unsigned long long	totalMoleculeUpdates

Detailed Description

This class implements the simulation of the particle system.

Using Newton's axioms and the Störmer-Verlet equations force, velocity and position of all particles are computed in fixed discrete time steps. Results are written to files.

Constructor & Destructor Documentation

Simulator() [1/3]

Simulator::Simulator ( )

delete

Simulator() [2/3]

Simulator::Simulator	(	SimulationSettings &	simulationSettings,
		FileHandler::outputFormat	outputFormat
	)

Constructor to contruct a new simulation evironment.

Parameters

simulationSettings	Specify all parameters of the simulation environment.
outputFormat	Format of the output files.

Simulator() [3/3]

Simulator::Simulator	(	DirectSumSimulationParameters &	parameters,
		std::string &	inputFilePath,
		FileHandler::outputFormat	outputFormat,
		int	outputFrequency,
		std::string &	outputFileBaseName
	)

Legacy constructor to construct a new simulation environment using the direct sum algorithm.

Parameters

parameters	Simulation parameters for the direct sum model.
inputFilePath	Path to the input file which comprises the particles going to be simulated.
outputFormat	Format of the output file. Supported formats are vtk and xyz.
outputFrequency	Specifies after how much time steps an output file is written. For example an output frequency of 10 means that after each 10 iterations an output file is written.
outputFileBaseName	Base name of the output files.

To create a new simulation environment you have to provide an input file containing the particles you want to simulate.

Member Function Documentation

getParticles()

ParticleContainer & Simulator::getParticles

(

)

Get the Particle container of this simulator.

Returns

Particle container of this simulator

getTotalMoleculeUpdates()

unsigned long long Simulator::getTotalMoleculeUpdates

(

)

const

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loadState()

void Simulator::loadState

(

std::string &

pathToMolecules

)

Load the state of all molecules from a previous simulation back into this simulation.

Parameters

pathToMolecules

Path pointing to the txt file which stores the state of the molecules.

run()

void Simulator::run

(

bool

benchmark

)

Run the simulation.

After configuration of the parameters the simulation can be run calling this method. When no configuration is done before, the default parameters will be used.

Parameters

benchmark

Activate or deactivate time measurement

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saveState()

void Simulator::saveState

(

)

Export the current state of all molecules to a txt file for using them in a new simulation.

Member Data Documentation

applyScalingGradually

bool Simulator::applyScalingGradually

private

computeProfiles

bool Simulator::computeProfiles

private

deltaT

double Simulator::deltaT

private

domainSize

std::array<double, 3> Simulator::domainSize {}

private

endT

double Simulator::endT

private

force

std::unique_ptr<Force> Simulator::force

private

initialiseSystemWithBrownianMotion

bool Simulator::initialiseSystemWithBrownianMotion

private

model

std::unique_ptr<Model> Simulator::model

private

nThermostat

int Simulator::nThermostat

private

outputFileBaseName

std::string Simulator::outputFileBaseName

private

outputFrequency

int Simulator::outputFrequency

private

statistics

std::unique_ptr<Statistics> Simulator::statistics

private

thermostat

std::unique_ptr<Thermostat> Simulator::thermostat

private

totalMoleculeUpdates

unsigned long long Simulator::totalMoleculeUpdates

private

useThermostat

bool Simulator::useThermostat

private

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

• /home/runner/work/MolSim/MolSim/src/moleculeSimulator/Simulator.h
• /home/runner/work/MolSim/MolSim/src/moleculeSimulator/Simulator.cpp