Class responsible for reading and parsing simulation input files. More...

Collaboration diagram for InputReader:

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Classes
struct	InsensitiveCompare
	Comparator for case-insensitive string comparison. More...

Public Types
enum class	SimulationType : int { MonteCarlo = 0 , MonteCarloTransitionMatrix = 1 , MolecularDynamics = 2 , Minimization = 3 , Test = 4 , Breakthrough = 5 , MixturePrediction = 6 , Fitting = 7 , ParallelTempering = 8 }
	Enumeration of supported simulation types. More...

Public Member Functions
	InputReader (const std::string inputFile)
	Constructs an InputReader object by loading and parsing the specified input file.

void	parseMolecularSimulations (const nlohmann::basic_json< nlohmann::raspa_map > &parsed_data)
	Parses molecular simulation configurations from the provided JSON data.

void	parseFitting (const nlohmann::basic_json< nlohmann::raspa_map > &parsed_data)
	Parses fitting simulation configurations from the provided JSON data.

void	parseMixturePrediction (const nlohmann::basic_json< nlohmann::raspa_map > &parsed_data)
	Parses mixture prediction simulation configurations from the provided JSON data.

void	parseBreakthrough (const nlohmann::basic_json< nlohmann::raspa_map > &parsed_data)
	Parses breakthrough simulation configurations from the provided JSON data.

void	validateInput (const nlohmann::basic_json< nlohmann::raspa_map > &parsed_data)
	Validates the parsed input data to ensure correctness and completeness.

void	parseUnits (const nlohmann::basic_json< nlohmann::raspa_map > &parsed_data)

Public Attributes
std::string	inputString
	Raw input string loaded from the input file.

SimulationType	simulationType {SimulationType::MonteCarlo}
	Type of simulation to be executed.

std::size_t	numberOfBlocks {5}
	Number of simulation blocks.

std::size_t	numberOfCycles {0}
	Total number of simulation cycles.

std::size_t	numberOfInitializationCycles {0}
	Number of initialization cycles.

std::size_t	numberOfEquilibrationCycles {0}
	Number of equilibration cycles.

std::size_t	printEvery {5000}
	Interval for printing simulation progress.

std::size_t	writeBinaryRestartEvery {5000}
	Interval for writing binary restart files.

std::size_t	rescaleWangLandauEvery {5000}
	Interval for rescaling in Wang-Landau sampling.

std::size_t	optimizeMCMovesEvery {5000}
	Interval for optimizing Monte Carlo moves.

std::size_t	writeEvery {100}
	Interval for writing simulation data.

bool	restartFromBinary {false}
	Flag to indicate if the simulation should restart from a binary file.

std::string	restartFromBinaryFileName {"restart_data.bin"}
	Filename of the binary restart-file.

std::optional< unsigned long long >	randomSeed {std::nullopt}
	Optional random seed for reproducibility.

std::size_t	numberOfThreads {1}
	Number of threads to be used in the simulation.

ThreadPool::ThreadingType	threadingType {ThreadPool::ThreadingType::Serial}
	Type of threading to be used.

ForceField	forceField
	Force field used for defining interactions in the simulation.

std::vector< System >	systems {}
	Vector of simulation systems configured for the simulation.

std::string	displayName {"Column"}
	Name used for display purposes.

double	temperature {-1.0}
	Simulation temperature.

Static Public Attributes
static const std::set< std::string, InsensitiveCompare >	generalOptions
	Set of general option keys accepted in the input data.

static const std::set< std::string, InsensitiveCompare >	systemOptions
	Set of system-specific option keys accepted in the input data.

static const std::set< std::string, InsensitiveCompare >	componentOptions
	Set of component-specific option keys accepted in the input data.

Detailed Description

Class responsible for reading and parsing simulation input files.

The InputReader class handles the parsing of simulation parameters from input files, validation of the input data, and initialization of simulation systems based on the parsed configurations. It supports various simulation types and manages related configurations such as threading, random seeds, and force fields.

Member Enumeration Documentation

◆ SimulationType

enum class InputReader::SimulationType : int

strong

Enumeration of supported simulation types.

Enumerator
MonteCarlo	Standard Monte Carlo simulation.
MonteCarloTransitionMatrix	Monte Carlo simulation using a transition matrix approach.
MolecularDynamics	Molecular Dynamics simulation.
Minimization	Energy minimization simulation.
Test	Test simulation type for debugging or development.
Breakthrough	Breakthrough simulation for adsorption studies.
MixturePrediction	Simulation for predicting mixtures.
Fitting	Simulation type for fitting parameters.
ParallelTempering	Parallel Tempering simulation for enhanced sampling.

Constructor & Destructor Documentation

◆ InputReader()

InputReader::InputReader ( const std::string inputFile )

Constructs an InputReader object by loading and parsing the specified input file.

This constructor reads the simulation configuration from the provided input file, parses the JSON data, validates the input, and initializes simulation systems based on the parsed configurations.

Parameters

inputFile The path to the input file containing simulation parameters.

Exceptions

std::runtime_error If the input file does not exist, cannot be parsed, or contains invalid data.

Member Function Documentation

◆ parseBreakthrough()

void InputReader::parseBreakthrough ( const nlohmann::basic_json< nlohmann::raspa_map > & parsed_data )

Parses breakthrough simulation configurations from the provided JSON data.

This function extracts and initializes parameters specific to breakthrough simulations, which are used to study adsorption phenomena in porous materials.

Parameters