Thermostat Class Reference

A thermostat that can be used to control the temperature of a particle container. Allows for gradual scaling of the temperature towards a set target. More...

#include <Thermostat.h>

Inheritance diagram for Thermostat:

Collaboration diagram for Thermostat:

Public Member Functions
	Thermostat (double target_temperature, double max_temperature_change, ThirdDimension third_dimension)
	Construct a new Thermostat object. More...
virtual	~Thermostat ()=default
	Destroy the Thermostat object. More...
virtual void	scaleTemperature (const std::unique_ptr< ParticleContainer > &particle_container) const =0
	Scale the temperature of a particle container towards the target temperature. Capped by the maximum temperature change. More...
virtual double	getCurrentContainerTemperature (const std::unique_ptr< ParticleContainer > &particle_container) const =0
	Get the current temperature of a particle container. More...
void	setTemperature (double new_temperature, const std::unique_ptr< ParticleContainer > &particle_container)
	Set the initial temperature of a particle container. This function sets the velocity of all particles in the container to a random value according to the Maxwell-Boltzmann distribution (all previous velocities are discarded). Use this function for systems with no initial velocity. More...
double	getTargetTemperature () const
	Get the target temperature of the thermostat. More...
double	getMaxTemperatureChange () const
	Get the maximum temperature change of the thermostat. More...
ThirdDimension	getThirdDimension () const
	Get if the third dimension is enabled on this thermostat or not. More...

Static Public Member Functions
static void	setParticleTemperature (double new_temperature, Particle &particle, ThirdDimension third_dimension)
	Set the temperature of a particle. This method adds a random velocity to the particle according to the Maxwell-Boltzmann distribution. This function can be used for particle generators since previous velocities are not discarded. More...

Protected Attributes
const double	target_temperature
	The target temperature for thermostat applications. More...
const double	max_temperature_change
	The maximum temperature change allowed per thermostat application. More...
const ThirdDimension	third_dimension
	Defines whether the third dimension is enabled. More...

Detailed Description

A thermostat that can be used to control the temperature of a particle container. Allows for gradual scaling of the temperature towards a set target.

Definition at line 13 of file Thermostat.h.

Constructor & Destructor Documentation

Thermostat()

Thermostat::Thermostat ( double  target_temperature, double  max_temperature_change, ThirdDimension  third_dimension  )

explicit

Construct a new Thermostat object.

Parameters

target_temperature	The target temperature for thermostat applications.
max_temperature_change	The maximum temperature change allowed per thermostat application.
third_dimension	Wether the third dimension is enabled or not.

Definition at line 7 of file Thermostat.cpp.

    : target_temperature(target_temperature), max_temperature_change(max_temperature_change), third_dimension(third_dimension) {
    if (target_temperature < 0) {
        Logger::logger->error("Target temperature must be positive");
        throw std::runtime_error("Target temperature must be positive");
    }
 
    if (max_temperature_change < 0) {
        Logger::logger->error("Max temperature change must be an absolute value (positive)");
        throw std::runtime_error("Max temperature change must be an absolute value (positive)");
    }
}

~Thermostat()

virtual Thermostat::~Thermostat ( )

virtualdefault

Destroy the Thermostat object.

Member Function Documentation

getCurrentContainerTemperature()

virtual double Thermostat::getCurrentContainerTemperature ( const std::unique_ptr< ParticleContainer > &  particle_container ) const

pure virtual

Get the current temperature of a particle container.

Parameters

particle_container

The particle container to get the temperature of.

Returns

double The current temperature of the particle container.

Implemented in RelativeThermostat, and AbsoluteThermostat.

getMaxTemperatureChange()

double Thermostat::getMaxTemperatureChange

(

)

const

Get the maximum temperature change of the thermostat.

Returns

double The maximum temperature change of the thermostat.

Definition at line 36 of file Thermostat.cpp.

{ return max_temperature_change; }

getTargetTemperature()

double Thermostat::getTargetTemperature

(

)

const

Get the target temperature of the thermostat.

Returns

double The target temperature of the thermostat.

Definition at line 34 of file Thermostat.cpp.

{ return target_temperature; }

getThirdDimension()

ThirdDimension Thermostat::getThirdDimension

(

)

const

Get if the third dimension is enabled on this thermostat or not.

Returns

ThirdDimension

Definition at line 38 of file Thermostat.cpp.

{ return third_dimension; }

scaleTemperature()

virtual void Thermostat::scaleTemperature ( const std::unique_ptr< ParticleContainer > &  particle_container ) const

pure virtual

Scale the temperature of a particle container towards the target temperature. Capped by the maximum temperature change.

Parameters

particle_container

The particle container to scale the temperature of.

Implemented in RelativeThermostat, and AbsoluteThermostat.

setParticleTemperature()

void Thermostat::setParticleTemperature ( double  new_temperature, Particle &  particle, ThirdDimension  third_dimension  )

static

Set the temperature of a particle. This method adds a random velocity to the particle according to the Maxwell-Boltzmann distribution. This function can be used for particle generators since previous velocities are not discarded.

Parameters

new_temperature	The new temperature of the particle.
particle	The particle to set the initial temperature of.
third_dimension	Wether the third dimension is enabled or not.

Definition at line 20 of file Thermostat.cpp.

                                                                                                                  {
    size_t dimension_count = third_dimension == ThirdDimension::ENABLED ? 3 : 2;
 
    particle.setV(particle.getV() + maxwellBoltzmannDistributedVelocity(std::sqrt(new_temperature / particle.getM()), dimension_count));
}

setTemperature()

void Thermostat::setTemperature	(	double	new_temperature,
		const std::unique_ptr< ParticleContainer > &	particle_container
	)

Set the initial temperature of a particle container. This function sets the velocity of all particles in the container to a random value according to the Maxwell-Boltzmann distribution (all previous velocities are discarded). Use this function for systems with no initial velocity.

Parameters

new_temperature	The new temperature of the particle container.
particle_container	The particle container to set the initial temperature of.

Definition at line 26 of file Thermostat.cpp.

                                                                                                                  {
    size_t dimension_count = third_dimension == ThirdDimension::ENABLED ? 3 : 2;
 
    for (auto& particle : *particle_container) {
        particle.setV(maxwellBoltzmannDistributedVelocity(std::sqrt(new_temperature / particle.getM()), dimension_count));
    }
}

Member Data Documentation

max_temperature_change

const double Thermostat::max_temperature_change

protected

The maximum temperature change allowed per thermostat application.

Definition at line 94 of file Thermostat.h.

target_temperature

const double Thermostat::target_temperature

protected

The target temperature for thermostat applications.

Definition at line 89 of file Thermostat.h.

third_dimension

const ThirdDimension Thermostat::third_dimension

protected

Defines whether the third dimension is enabled.

Definition at line 99 of file Thermostat.h.

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

• Thermostat.h
• Thermostat.cpp