DefaultThermostat Class Reference

Class for controling the temperature of the simulated system. More...

#include <DefaultThermostat.h>

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Public Member Functions
double	calculateKineticEnergy () override
	Helper method to calculate the current kinetic energy of the system. More...
double	calculateTemperature () override
	Helper method to calculate the current temperature of the system. More...
	DefaultThermostat (Model &model, double temperatureInit, double temperatureTarget, double maxTemperatureChange, int dimensions)
	Construct a default thermostat for a model. More...
void	setTemperatureOfTheSystemViaVelocityScaling () override
	Set the temperature of the current system to targetTemperature. More...
void	setTemperatureOfTheSystemViaGradualVelocityScaling () override
	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...
Public Member Functions inherited from Thermostat
	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...
void	setTargetTemperature (double targetTemperature)
virtual	~Thermostat ()=default

Additional Inherited Members
Protected Attributes inherited from Thermostat
Model &	model
double	initTemperature
double	targetTemperature
double	maxTemperatureChange
int	dimensions

Detailed Description

Class for controling the temperature of the simulated system.

Constructor & Destructor Documentation

DefaultThermostat()

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

Construct a default 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.

Member Function Documentation

calculateKineticEnergy()

double DefaultThermostat::calculateKineticEnergy ( )

overridevirtual

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

Returns

Current kinetic energy of the system.

Implements Thermostat.

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calculateTemperature()

double DefaultThermostat::calculateTemperature ( )

overridevirtual

Helper method to calculate the current temperature of the system.

Returns

Current temperature of the system.

Implements Thermostat.

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setTemperatureOfTheSystemViaGradualVelocityScaling()

void DefaultThermostat::setTemperatureOfTheSystemViaGradualVelocityScaling ( )

overridevirtual

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.

Implements Thermostat.

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setTemperatureOfTheSystemViaVelocityScaling()

void DefaultThermostat::setTemperatureOfTheSystemViaVelocityScaling ( )

overridevirtual

Set the temperature of the current system to targetTemperature.

Implements Thermostat.

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

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