MonteCarlo Struct Reference

Performs Monte Carlo simulations for molecular systems. More...

Collaboration diagram for MonteCarlo:

Public Types
enum class	WeightingMethod : std::size_t { LambdaZero = 0 , AllLambdas = 1 }
	Enumeration of weighting methods for sampling. More...
enum class	SimulationStage : std::size_t { Uninitialized = 0 , Initialization = 1 , Equilibration = 2 , Production = 3 }
	Enumeration of simulation stages. More...

Public Member Functions
	MonteCarlo ()
	Default constructor for the MonteCarlo class.
	MonteCarlo (InputReader &reader) noexcept
	Constructs a MonteCarlo object with simulation parameters from an InputReader.
	MonteCarlo (std::size_t numberOfCycles, std::size_t numberOfInitializationCycles, std::size_t numberOfEquilibrationCycles, std::size_t printEvery, std::size_t writeBinaryRestartEvery, std::size_t rescaleWangLandauEvery, std::size_t optimizeMCMovesEvery, std::vector< System > &systems, RandomNumber &randomSeed, std::size_t numberOfBlocks, bool outputToFiles=false)
	Constructs a MonteCarlo object with specified simulation parameters.
void	createOutputFiles ()
	Creates output files for writing simulation data.
void	writeOutputHeader ()
	Write the output header.
void	createInterpolationGrids ()
	Creates energy interpolation grids.
void	run ()
	Runs the Monte Carlo simulation.
void	performCycle ()
	Performs a single Monte Carlo cycle.
void	initialize ()
	Performs the initialization stage of the simulation.
void	equilibrate ()
	Performs the equilibration stage of the simulation.
void	production ()
	Performs the production stage of the simulation.
void	output ()
	Generates the final output of the simulation.
System &	randomSystem ()
	Selects a random system from the list of systems.
std::string	repr () const
	Returns a string representation of the MonteCarlo object.

Public Attributes
std::uint64_t	versionNumber {1}
	Version number for serialization.
bool	outputToFiles {true}
RandomNumber	random
	Random number generator.
std::size_t	numberOfCycles
	Number of production cycles.
std::size_t	numberOfSteps
	Total number of steps performed.
std::size_t	numberOfInitializationCycles
	Number of initialization cycles.
std::size_t	numberOfEquilibrationCycles
	Number of equilibration cycles.
std::size_t	printEvery
	Frequency of printing status reports.
std::size_t	writeRestartEvery
	Frequency of writing restart files.
std::size_t	writeBinaryRestartEvery
	Frequency of writing binary restart files.
std::size_t	rescaleWangLandauEvery
	Frequency of rescaling Wang-Landau factors.
std::size_t	optimizeMCMovesEvery
	Frequency of optimizing MC moves.
std::size_t	currentCycle {0}
	Current cycle number.
SimulationStage	simulationStage {SimulationStage::Uninitialized}
	Current simulation stage.
std::vector< System >	systems
	Vector of systems to simulate.
std::size_t	fractionalMoleculeSystem {0}
std::vector< std::ofstream >	streams
	Output streams for writing data.
std::vector< std::string >	outputJsonFileNames
	Filenames for output JSON files.
std::vector< nlohmann::json >	outputJsons
	Output data in JSON format.
BlockErrorEstimation	estimation {}
	Block error estimation object.
std::chrono::duration< double >	totalGridCreationTime {0}
	Total time for calculating the interpolation grid.
std::chrono::duration< double >	totalInitializationSimulationTime {0}
	Total time for initialization stage.
std::chrono::duration< double >	totalEquilibrationSimulationTime {0}
	Total time for equilibration stage.
std::chrono::duration< double >	totalProductionSimulationTime {0}
	Total time for production stage.
std::chrono::duration< double >	totalSimulationTime {0}
	Total simulation time.

Friends
Archive< std::ofstream > &	operator<< (Archive< std::ofstream > &archive, const MonteCarlo &mc)
Archive< std::ifstream > &	operator>> (Archive< std::ifstream > &archive, MonteCarlo &mc)

Detailed Description

Performs Monte Carlo simulations for molecular systems.

The MonteCarlo struct orchestrates the execution of Monte Carlo simulations, including initialization, equilibration, and production stages. It manages multiple systems, random number generation, simulation parameters, and output generation.

Member Enumeration Documentation

SimulationStage

enum class MonteCarlo::SimulationStage : std::size_t

strong

Enumeration of simulation stages.

Enumerator
Uninitialized	Simulation not initialized.
Initialization	Initialization stage.
Equilibration	Equilibration stage.
Production	Production stage.

WeightingMethod

enum class MonteCarlo::WeightingMethod : std::size_t

strong

Enumeration of weighting methods for sampling.

Enumerator
LambdaZero	Use only lambda = 0 in sampling.
AllLambdas	Use all lambda values in sampling.

Constructor & Destructor Documentation

MonteCarlo() [1/3]

MonteCarlo::MonteCarlo

(

)

Default constructor for the MonteCarlo class.

Initializes a MonteCarlo object with default parameters.

MonteCarlo() [2/3]

MonteCarlo::MonteCarlo ( InputReader &  reader )

noexcept

Constructs a MonteCarlo object with simulation parameters from an InputReader.

Parameters

reader

InputReader containing simulation parameters.

MonteCarlo() [3/3]

MonteCarlo::MonteCarlo	(	std::size_t	numberOfCycles,
		std::size_t	numberOfInitializationCycles,
		std::size_t	numberOfEquilibrationCycles,
		std::size_t	printEvery,
		std::size_t	writeBinaryRestartEvery,
		std::size_t	rescaleWangLandauEvery,
		std::size_t	optimizeMCMovesEvery,
		std::vector< System > &	systems,
		RandomNumber &	randomSeed,
		std::size_t	numberOfBlocks,
		bool	outputToFiles = false
	)

Constructs a MonteCarlo object with specified simulation parameters.

Parameters

numberOfCycles	Number of production cycles.
numberOfInitializationCycles	Number of initialization cycles.
numberOfEquilibrationCycles	Number of equilibration cycles.
printEvery	Frequency of printing status reports.
writeBinaryRestartEvery	Frequency of writing binary restart files.
rescaleWangLandauEvery	Frequency of rescaling Wang-Landau factors.
optimizeMCMovesEvery	Frequency of optimizing MC moves.
systems	Vector of System objects to simulate.
randomSeed	Random number generator seed.
numberOfBlocks	Number of blocks for error estimation.

Member Function Documentation

equilibrate()

void MonteCarlo::equilibrate

(

)

Performs the equilibration stage of the simulation.

Equilibrates the systems by running the specified number of equilibration cycles, and adjusts Wang-Landau biasing factors.

initialize()

void MonteCarlo::initialize

(

)

Performs the initialization stage of the simulation.

Sets up the simulation systems, writes initial output, and runs the specified number of initialization cycles.

output()

void MonteCarlo::output

(

)

Generates the final output of the simulation.

Writes energy statistics, move statistics, CPU timings, and other properties to output files.

performCycle()

void MonteCarlo::performCycle

(

)

Performs a single Monte Carlo cycle.

Executes a number of Monte Carlo steps, updates system properties, and handles output generation and restart file writing.

production()

void MonteCarlo::production

(

)

Performs the production stage of the simulation.

Runs the main simulation cycles, collects statistics, and samples properties.

randomSystem()

System & MonteCarlo::randomSystem

(

)

Selects a random system from the list of systems.

Returns

Reference to a randomly selected System object.

repr()

std::string MonteCarlo::repr

(

)

const

Returns a string representation of the MonteCarlo object.

Returns

A string describing the MonteCarlo object.

run()

void MonteCarlo::run

(

)

Runs the Monte Carlo simulation.

Orchestrates the simulation by executing initialization, equilibration, and production stages sequentially.

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The documentation for this struct was generated from the following file:

• src/raspakit/monte_carlo.ixx