Thermostat Class Reference

Base class for controling the temperature of the simulated system. More...

#include <Thermostat.h>

Inheritance diagram for Thermostat:

Collaboration diagram for Thermostat:

Public Member Functions
virtual double	calculateKineticEnergy ()=0
	Helper method to calculate the current kinetic energy of the system. More...
virtual double	calculateTemperature ()=0
	Helper method to calculate the current temperature of the system. More...
	Thermostat (Model &model, double temperatureInit, double temperatureTarget, double maxTemperatureChange, int dimensions)
	Construct a thermostat for a model. More...
void	initialiseSystem ()
	Set the temperature of the system to initTemperature before starting the simultion by applying Brownian Motion to all particles. More...
virtual void	setTemperatureOfTheSystemViaVelocityScaling ()=0
	Set the temperature of the current system to targetTemperature. More...
virtual void	setTemperatureOfTheSystemViaGradualVelocityScaling ()=0
	Set the temperature of the current system to targetTemperature, if the change in temperature does not exceed maxTemperatureChange. If it does, the temperature will only be adjusted by the value of maxTemperatureChange. More...
void	setTargetTemperature (double targetTemperature)
virtual	~Thermostat ()=default

Protected Attributes
Model &	model
double	initTemperature
double	targetTemperature
double	maxTemperatureChange
int	dimensions

Detailed Description

Base class for controling the temperature of the simulated system.

Constructor & Destructor Documentation

Thermostat()

Thermostat::Thermostat	(	Model &	model,
		double	temperatureInit,
		double	temperatureTarget,
		double	maxTemperatureChange,
		int	dimensions
	)

Construct a thermostat for a model.

Parameters

model	Model on which the thermostat is applied.
temperatureInit	The initial temperature of the system.
temperatureTarget	Temperature the system should reach and preserve
maxTemperatureChange	The maximal absolute temperature change that is allowed for one application of the thermostat.
dimensions	Number of dimensions in which the simulation takes place.

~Thermostat()

virtual Thermostat::~Thermostat ( )

virtualdefault

Member Function Documentation

calculateKineticEnergy()

virtual double Thermostat::calculateKineticEnergy ( )

pure virtual

Helper method to calculate the current kinetic energy of the system.

Returns

Current kinetic energy of the system.

Implemented in FlowThermostat, and DefaultThermostat.

calculateTemperature()

virtual double Thermostat::calculateTemperature ( )

pure virtual

Helper method to calculate the current temperature of the system.

Returns

Current temperature of the system.

Implemented in FlowThermostat, and DefaultThermostat.

initialiseSystem()

void Thermostat::initialiseSystem

(

)

Set the temperature of the system to initTemperature before starting the simultion by applying Brownian Motion to all particles.

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setTargetTemperature()

void Thermostat::setTargetTemperature ( double  targetTemperature )

inline

Setter for testing purposes

setTemperatureOfTheSystemViaGradualVelocityScaling()

virtual void Thermostat::setTemperatureOfTheSystemViaGradualVelocityScaling ( )

pure virtual

Set the temperature of the current system to targetTemperature, if the change in temperature does not exceed maxTemperatureChange. If it does, the temperature will only be adjusted by the value of maxTemperatureChange.

Implemented in FlowThermostat, and DefaultThermostat.

setTemperatureOfTheSystemViaVelocityScaling()

virtual void Thermostat::setTemperatureOfTheSystemViaVelocityScaling ( )

pure virtual

Set the temperature of the current system to targetTemperature.

Implemented in FlowThermostat, and DefaultThermostat.

Member Data Documentation

dimensions

int Thermostat::dimensions

protected

initTemperature

double Thermostat::initTemperature

protected

maxTemperatureChange

double Thermostat::maxTemperatureChange

protected

model

Model& Thermostat::model

protected

Paramters used in this thermostat: -model: Model on which this thermostat is applied -initTemperature: The initial temperature of the system -targetTemperature: Temperature the system should reach and preserve -maxTemperatureChange: The maximal absolute temperature change that is allowed for one application of the thermostat -dimensions: Number of dimensions in which the simulation takes place.

targetTemperature

double Thermostat::targetTemperature

protected

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

• /home/runner/work/MolSim/MolSim/src/moleculeSimulator/thermostats/Thermostat.h
• /home/runner/work/MolSim/MolSim/src/moleculeSimulator/thermostats/Thermostat.cpp