Manages the entire simulation process, including initialization, running the simulation, and logging results. More...

#include <simulation.h>

Public Member Functions
	Simulation (const SimulationBox &box, PotentialType potentialType, SimulationType simtype, double temperature, int numParticles, double maxDisplacement, double r2cut, float f_prime, double mu, unsigned int seed, bool useCellList, int cellListUpdateFrequency)
	Constructs a Simulation object with the specified parameters.

void	initializeParticles (bool randomPlacement)
	Initializes particles in the simulation box.

void	setParticlePosition (size_t index, double x, double y)
	Sets the position of a specific particle.

double	computeEnergy ()
	Calculates and updates the total energy of the system.

void	removeParticleFromCellList (int particleIndex, int cellIndex)
	remove a particle from cell list.

double	getEnergy () const
	Gets the current energy of the system.

int	getNumParticles () const
	Gets the number of particles in the simulation.

double	getTemperature () const
	Gets the temperature in the simulation.

bool	monteCarloMove ()
	Perform a single Monte Carlo move.

bool	monteCarloAddRemove ()
	Attempt to exchange a particle with a resorvoir.

void	run (int numSteps, int equilibrationTime, int outputFrequency, Logging &logger)
	Run the simulation.

void	buildCellList ()

void	clearCellList ()
	Clears the current cell list.

double	computeLocalEnergy (int particleIndex) const
	Computes the interaction energy of a particle with particles in its cell and neighboring cells.

double	computeTotalForce () const
	Computes the interaction forces of all particles.

double	calculatePressure () const
	Calculates the pressure of the system using the virial theorem.

double	getPressure () const
	Gets the pressure in the simulation.

double	tail_correction_energy_2d () const
	Calculate tail correction for internal energy in 2D.

double	tail_correction_pressure_2d () const
	Calculate tail correction for pressure in 2D.

Public Attributes
double	energy

Detailed Description

Manages the entire simulation process, including initialization, running the simulation, and logging results.

Constructor & Destructor Documentation

◆ Simulation()

Simulation::Simulation	(	const SimulationBox &	box,
		PotentialType	potentialType,
		SimulationType	simtype,
		double	temperature,
		int	numParticles,
		double	maxDisplacement,
		double	r2cut,
		float	f_prime,
		double	mu,
		unsigned int	seed,
		bool	useCellList,
		int	cellListUpdateFrequency )

Constructs a Simulation object with the specified parameters.

Initializes a Simulation object with the given parameters.

This constructor initializes the simulation environment, setting up the simulation box, interaction potential, temperature, particle count, and other key parameters. It also handles the seeding of the random number generator and prepares the system for simulation.

Parameters

box	The simulation box that defines the boundaries of the system.
potentialType	The type of interaction potential used for particle interactions.
simtype	The type of simulation being performed (e.g., Monte Carlo, GCMC).
temperature	The temperature of the system, affecting the acceptance of moves.
numParticles	The initial number of particles in the simulation.
maxDisplacement	The maximum displacement allowed for particles in Monte Carlo steps.
r2cut	The square of the cutoff distance beyond which interactions are neglected.
f_prime	A parameter specific to certain potential types, such as the athermal star potential.
mu	The chemical potential, relevant for grand canonical simulations.
seed	The seed for the random number generator. A value of zero will result in seeding with the current time.
useCellList	Boolean indicating whether to use a cell list for efficient neighbor searching.
cellListUpdateFrequency	The frequency (in simulation steps) at which the cell list should be updated.

This constructor sets up the simulation environment, including the simulation box, interaction potential, temperature, and other relevant parameters. It also seeds the random number generator and computes the initial energy of the system.

Parameters

box	The simulation box that defines the boundaries of the system.
simtype	The type of simulation being performed (e.g., Monte Carlo, GCMC).
potentialType	The type of interaction potential used for particle interactions.
temperature	The temperature of the system, which influences the acceptance of moves.
numParticles	The initial number of particles in the simulation.
maxDisplacement	The maximum displacement allowed for particle moves in Monte Carlo steps.
r2cut	The square of the cutoff distance beyond which interactions are ignored.
f_prime	An additional parameter related to the specific potential type (e.g., athermal star potential).
mu	The chemical potential, relevant for grand canonical simulations.
seed	The seed for the random number generator. If zero, the current time is used as the seed.
useCellList	A boolean flag indicating whether to use a cell list for efficient neighbor searching.
cellListUpdateFrequency	The frequency (in simulation steps) at which the cell list is updated.

Member Function Documentation

◆ buildCellList()

void Simulation::buildCellList ( )

◆ calculatePressure()

double Simulation::calculatePressure ( ) const

Calculates the pressure of the system using the virial theorem.

The pressure is computed based on the kinetic energy and the virial of the system.

Returns: The calculated pressure.

The pressure is calculated as P = (N * k_B * T + virial) / V, where N is the number of particles, k_B is the Boltzmann constant, T is the temperature, the virial is the sum of r_ij * f_ij over all pairs, and V is the volume of the simulation box.

Returns: The calculated pressure.

◆ clearCellList()

void Simulation::clearCellList ( )

Clears the current cell list.

◆ computeEnergy()

double Simulation::computeEnergy ( )

Calculates and updates the total energy of the system.

Calculates the total energy of the system.

Returns: The total energy of the system.

◆ computeLocalEnergy()

double Simulation::computeLocalEnergy ( int particleIndex ) const

Computes the interaction energy of a particle with particles in its cell and neighboring cells.

Parameters

particleIndex The index of the particle.

Returns: The computed interaction energy.

◆ computeTotalForce()

double Simulation::computeTotalForce ( ) const

Computes the interaction forces of all particles.

Returns: The computed interaction froces.

◆ getEnergy()

double Simulation::getEnergy ( ) const

Gets the current energy of the system.

Returns: The total energy of the system.

◆ getNumParticles()

int Simulation::getNumParticles ( ) const

Gets the number of particles in the simulation.

Returns: The number of particles.

◆ getPressure()

double Simulation::getPressure ( ) const

Gets the pressure in the simulation.

Returns: Pressure.

◆ getTemperature()

double Simulation::getTemperature ( ) const

Gets the temperature in the simulation.

Returns: Temperature.

◆ initializeParticles()

void Simulation::initializeParticles ( bool randomPlacement )

Initializes particles in the simulation box.

Parameters

randomPlacement If true, particles are placed randomly; otherwise, in a grid.

◆ monteCarloAddRemove()

bool Simulation::monteCarloAddRemove ( )

Attempt to exchange a particle with a resorvoir.

Returns: True if the move is accepted, false otherwise.

◆ monteCarloMove()

bool Simulation::monteCarloMove ( )

Perform a single Monte Carlo move.

Returns: True if the move is accepted, false otherwise.

◆ removeParticleFromCellList()

void Simulation::removeParticleFromCellList	(	int	particleIndex,
		int	cellIndex )

remove a particle from cell list.

Parameters

particleIndex	The index of the particle to be removed
cellIndex	The index of particle to be removed.

◆ run()

void Simulation::run	(	int	numSteps,
		int	equilibrationTime,
		int	outputFrequency,
		Logging &	logger )

Run the simulation.

Runs the simulation for a specified number of steps.

Parameters

numSteps	The number of steps to run the simulation.
equilibrationTime	The number of steps for equilibration before logging.
outputFrequency	How often to log the results.
logger	The logging object for output.
simType	The type of simulation to run (e.g., Monte Carlo NVT).
numSteps	The number of steps to run the simulation.
equilibrationTime	The number of steps for equilibration before logging.
outputFrequency	How often to log the results.
logger	The logging object for output.

◆ setParticlePosition()

void Simulation::setParticlePosition	(	size_t	index,
		double	x,
		double	y )

Sets the position of a specific particle.

Parameters

index	The index of the particle to modify.
x	The new x-coordinate of the particle.
y	The new y-coordinate of the particle.

◆ tail_correction_energy_2d()

double Simulation::tail_correction_energy_2d ( ) const

Calculate tail correction for internal energy in 2D.

Returns: Energy Correction.

in two dimension considering we have same densities, we are going to have,
the enrgy correction as follows: u_{tail} = \frac{1}{2} 2 \pi int_{r_c}^{\inf} dr r \rho u(r) = \pi * rho * int_{r_c}^{inf} dr r u(r)

Returns: Energy Correction.

◆ tail_correction_pressure_2d()

double Simulation::tail_correction_pressure_2d ( ) const

Calculate tail correction for pressure in 2D.

Returns: Pressure Correction.

g(r) = 1 -> P_cut = \frac{\rho^2 pi}{2} \int_{r_{cut}}^{\inf} f(r) r^2 dr

Returns: Pressure Correction.

Member Data Documentation

◆ energy

double Simulation::energy

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

src/simulation.h
src/simulation.cpp

Public Member Functions

Public Attributes

Detailed Description

Constructor & Destructor Documentation

◆ Simulation()

Member Function Documentation

◆ buildCellList()

◆ calculatePressure()

◆ clearCellList()

◆ computeEnergy()

◆ computeLocalEnergy()

◆ computeTotalForce()

◆ getEnergy()

◆ getNumParticles()

◆ getPressure()

◆ getTemperature()

◆ initializeParticles()

◆ monteCarloAddRemove()

◆ monteCarloMove()

◆ removeParticleFromCellList()

◆ run()

◆ setParticlePosition()

◆ tail_correction_energy_2d()

◆ tail_correction_pressure_2d()

Member Data Documentation

◆ energy