RadialDistributionFunctionInterceptor Class Reference

#include <RadialDistributionFunctionInterceptor.h>

Inheritance diagram for RadialDistributionFunctionInterceptor:

Collaboration diagram for RadialDistributionFunctionInterceptor:

Public Member Functions
	RadialDistributionFunctionInterceptor (double bin_width, double sample_every_x_percent)
	Construct a new Thermostat Interceptor object. More...
void	onSimulationStart (Simulation &simulation) override
	This function is sets the particle_updates to 0 and initializes the start time of the simulation. More...
void	operator() (size_t iteration, Simulation &simulation) override
	This function is called on every nth iteration. It counts the number of particle updates which have been performed. More...
void	onSimulationEnd (size_t iteration, Simulation &simulation) override
	This function is empty as the thermostat doesnt need to do anything at the end of the simulation. More...
	operator std::string () const override
	The string representation of this interceptor. More...
void	logSummary (int depth) const override
	Logs the summary of the radial distribution function. More...
double	calculateLocalDensity (size_t N, size_t bin_index) const
Public Member Functions inherited from SimulationInterceptor
virtual	~SimulationInterceptor ()=default
	Destroy the Simulation Interceptor object. More...
void	notify (size_t iteration, Simulation &simulation)
	This function is called by the simulation loop on every iteration. Whenever the iteration is a multiple of every_nth_iteration, the operator() function is called. More...

Private Member Functions
void	saveCurrentRadialDistribution (size_t iteration, Simulation &simulation)

Private Attributes
double	bin_width
double	sample_every_x_percent
std::unique_ptr< CSVWriter >	csv_writer

Additional Inherited Members
Protected Attributes inherited from SimulationInterceptor
size_t	every_nth_iteration = 1

Detailed Description

Definition at line 8 of file RadialDistributionFunctionInterceptor.h.

Constructor & Destructor Documentation

RadialDistributionFunctionInterceptor()

RadialDistributionFunctionInterceptor::RadialDistributionFunctionInterceptor ( double  bin_width, double  sample_every_x_percent  )

inline

Construct a new Thermostat Interceptor object.

Definition at line 13 of file RadialDistributionFunctionInterceptor.h.

        : bin_width(bin_width), sample_every_x_percent(sample_every_x_percent) {}

Member Function Documentation

calculateLocalDensity()

double RadialDistributionFunctionInterceptor::calculateLocalDensity	(	size_t	N,
		size_t	bin_index
	)		const

Definition at line 43 of file RadialDistributionFunctionInterceptor.cpp.

                                                                                                    {
    double bin_start = bin_index * bin_width;
    double bin_end = (bin_index + 1) * bin_width;
 
    double bin_volume = 4.0 / 3.0 * M_PI * (std::pow(bin_end, 3) - std::pow(bin_start, 3));
 
    return N / bin_volume;
}

logSummary()

void RadialDistributionFunctionInterceptor::logSummary ( int  depth ) const

overridevirtual

Logs the summary of the radial distribution function.

Implements SimulationInterceptor.

Definition at line 31 of file RadialDistributionFunctionInterceptor.cpp.

                                                                      {
    std::string indent = std::string(depth * 2, ' ');
 
    Logger::logger->info("{}╟┤{}RadialDistributionFunction: {}", indent, ansi_orange_bold, ansi_end);
    Logger::logger->info("{}║   ┌Bin length: {}", indent, bin_width);
    Logger::logger->info("{}║   └Sample every x percent: {}", indent, sample_every_x_percent);
}

onSimulationEnd()

void RadialDistributionFunctionInterceptor::onSimulationEnd ( size_t  iteration, Simulation &  simulation  )

overridevirtual

This function is empty as the thermostat doesnt need to do anything at the end of the simulation.

Parameters

iteration	The current iteration
simulation	The simulation object

Implements SimulationInterceptor.

Definition at line 27 of file RadialDistributionFunctionInterceptor.cpp.

                                                                                                    {
    saveCurrentRadialDistribution(iteration, simulation);
}

onSimulationStart()

void RadialDistributionFunctionInterceptor::onSimulationStart ( Simulation &  simulation )

overridevirtual

This function is sets the particle_updates to 0 and initializes the start time of the simulation.

Parameters

simulation

The simulation object

Implements SimulationInterceptor.

Definition at line 8 of file RadialDistributionFunctionInterceptor.cpp.

                                                                                    {
    bool append = simulation.params.start_iteration != 0;
 
    csv_writer = std::make_unique<CSVWriter>(simulation.params.output_dir_path / "statistics" / "radial_distribution_function.csv", append);
 
    csv_writer->initialize({"iteration", "bin_index (w= " + std::to_string(bin_width) + ")", "samples", "local_density"});
 
    auto expected_iterations = static_cast<size_t>(std::ceil(simulation.params.end_time / simulation.params.delta_t));
    SimulationInterceptor::every_nth_iteration = std::max(1, static_cast<int>(sample_every_x_percent * expected_iterations / 100));
 
    if (simulation.params.start_iteration == 0) {
        saveCurrentRadialDistribution(0, simulation);
    }
}

operator std::string()

RadialDistributionFunctionInterceptor::operator std::string ( ) const

explicitoverridevirtual

The string representation of this interceptor.

Returns

std::string

This is used to write the final summary of the Interceptors to the console.

Implements SimulationInterceptor.

Definition at line 39 of file RadialDistributionFunctionInterceptor.cpp.

                                                                {
    return fmt::format("RadialDistributionFunction: bin_width={}, sample_every_x_percent={}", bin_width, sample_every_x_percent);
}

operator()()

void RadialDistributionFunctionInterceptor::operator() ( size_t  iteration, Simulation &  simulation  )

overridevirtual

This function is called on every nth iteration. It counts the number of particle updates which have been performed.

Parameters

iteration	The current iteration
simulation	The simulation object

Implements SimulationInterceptor.

Definition at line 23 of file RadialDistributionFunctionInterceptor.cpp.

                                                                                               {
    saveCurrentRadialDistribution(iteration, simulation);
}

saveCurrentRadialDistribution()

void RadialDistributionFunctionInterceptor::saveCurrentRadialDistribution ( size_t  iteration, Simulation &  simulation  )

private

Definition at line 52 of file RadialDistributionFunctionInterceptor.cpp.

                                                                                                                  {
    std::map<size_t, size_t> samples_per_bin_index;
 
    for (auto it1 = simulation.particle_container->begin(); it1 != simulation.particle_container->end(); it1++) {
        auto& particle = *it1;
        for (auto it2 = it1 + 1; it2 != simulation.particle_container->end(); it2++) {
            auto& other_particle = *it2;
 
            if (particle == other_particle) continue;
 
            double distance = ArrayUtils::L2Norm(particle.getX() - other_particle.getX());
 
            size_t bin_index = std::floor(distance / bin_width);
            samples_per_bin_index[bin_index]++;
        }
    }
 
    if (samples_per_bin_index.rbegin() != samples_per_bin_index.rend()) {
        for (size_t i = 0; i <= samples_per_bin_index.rbegin()->first; i++) {
            if (samples_per_bin_index.find(i) == samples_per_bin_index.end()) {
                samples_per_bin_index[i] = 0;
            }
        }
    }
 
    for (auto& [bin_index, samples] : samples_per_bin_index) {
        csv_writer->writeRow({iteration, bin_index, samples, calculateLocalDensity(samples, bin_index)});
    }
}

Member Data Documentation

bin_width

double RadialDistributionFunctionInterceptor::bin_width

private

Definition at line 63 of file RadialDistributionFunctionInterceptor.h.

csv_writer

std::unique_ptr<CSVWriter> RadialDistributionFunctionInterceptor::csv_writer

private

Definition at line 65 of file RadialDistributionFunctionInterceptor.h.

sample_every_x_percent

double RadialDistributionFunctionInterceptor::sample_every_x_percent

private

Definition at line 64 of file RadialDistributionFunctionInterceptor.h.

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

• RadialDistributionFunctionInterceptor.h
• RadialDistributionFunctionInterceptor.cpp