DiffusionFunctionInterceptor Class Reference

#include <DiffusionFunctionInterceptor.h>

Inheritance diagram for DiffusionFunctionInterceptor:

Collaboration diagram for DiffusionFunctionInterceptor:

Public Member Functions
	DiffusionFunctionInterceptor (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...
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	saveCurrentParticlePositions (const Simulation &simulation)
double	calculateCurrentDiffusion (const Simulation &simulation) const

Private Attributes
double	sample_every_x_percent
std::unique_ptr< CSVWriter >	csv_writer
std::vector< std::array< double, 3 > >	old_particle_positions
size_t	last_sampled_iteration = 0

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

Detailed Description

Definition at line 9 of file DiffusionFunctionInterceptor.h.

Constructor & Destructor Documentation

DiffusionFunctionInterceptor()

DiffusionFunctionInterceptor::DiffusionFunctionInterceptor ( double  sample_every_x_percent )

inlineexplicit

Construct a new Thermostat Interceptor object.

Definition at line 14 of file DiffusionFunctionInterceptor.h.

: sample_every_x_percent(sample_every_x_percent) {}

Member Function Documentation

calculateCurrentDiffusion()

double DiffusionFunctionInterceptor::calculateCurrentDiffusion ( const Simulation &  simulation ) const

private

Definition at line 63 of file DiffusionFunctionInterceptor.cpp.

                                                                                                 {
    double total_displacement = 0;
 
    for (size_t i = 0; i < simulation.particle_container->size(); i++) {
        auto& particle = simulation.particle_container->getParticles()[i];
        auto& old_particle_position = old_particle_positions[i];
 
        std::array<double, 3> displacement = particle.getX() - old_particle_position;
 
        // detect if particle has moved over the periodic boundary
        if (std::holds_alternative<SimulationParams::LinkedCellsType>(simulation.params.container_type)) {
            auto& container = std::get<SimulationParams::LinkedCellsType>(simulation.params.container_type);
            auto& box_size = container.domain_size;
 
            for (size_t i = 0; i < displacement.size(); i++) {
                if (std::abs(displacement[i]) > box_size[i] / 2) {
                    displacement[i] = box_size[i] - std::abs(displacement[i]);
                }
            }
        }
 
        double distance = std::pow(ArrayUtils::L2Norm(displacement), 2);
 
        total_displacement += distance;
    }
 
    double var_t = total_displacement / simulation.particle_container->size();
 
    return var_t;
}

logSummary()

void DiffusionFunctionInterceptor::logSummary ( int  depth ) const

overridevirtual

Logs the summary of the radial distribution function.

Implements SimulationInterceptor.

Definition at line 47 of file DiffusionFunctionInterceptor.cpp.

                                                             {
    std::string indent = std::string(depth * 2, ' ');
 
    Logger::logger->info("{}╟┤{}DiffusionFunctionInterceptor: {}", indent, ansi_orange_bold, ansi_end);
    Logger::logger->info("{}║   ├Sample every x percent: {}", indent, sample_every_x_percent);
}

onSimulationEnd()

void DiffusionFunctionInterceptor::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 40 of file DiffusionFunctionInterceptor.cpp.

                                                                                           {
    if (iteration != last_sampled_iteration) {
        double var_t = calculateCurrentDiffusion(simulation);
        csv_writer->writeRow({iteration, var_t});
    }
}

onSimulationStart()

void DiffusionFunctionInterceptor::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 10 of file DiffusionFunctionInterceptor.cpp.

                                                                           {
    bool append = simulation.params.start_iteration != 0;
 
    csv_writer = std::make_unique<CSVWriter>(simulation.params.output_dir_path / "statistics" / "diffusion_function.csv", append);
 
    csv_writer->initialize({"iteration", "var(t)"});
 
    auto expected_iterations = static_cast<size_t>(std::ceil(simulation.params.end_time / simulation.params.delta_t) + 1);
    SimulationInterceptor::every_nth_iteration = std::max(1, static_cast<int>(sample_every_x_percent * expected_iterations / 100));
 
    if (simulation.params.start_iteration == 0) {
        saveCurrentParticlePositions(simulation);
    }
    last_sampled_iteration =
        (simulation.params.start_iteration / SimulationInterceptor::every_nth_iteration) * SimulationInterceptor::every_nth_iteration;
}

operator std::string()

DiffusionFunctionInterceptor::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 54 of file DiffusionFunctionInterceptor.cpp.

{ return ""; }

operator()()

void DiffusionFunctionInterceptor::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 27 of file DiffusionFunctionInterceptor.cpp.

                                                                                      {
    if (simulation.particle_container->size() != old_particle_positions.size()) {
        throw std::runtime_error(
            "Particle container size changed during simulation. This is not supported by the diffusion function interceptor.");
    }
 
    double var_t = calculateCurrentDiffusion(simulation);
    csv_writer->writeRow({iteration, var_t});
 
    saveCurrentParticlePositions(simulation);
    last_sampled_iteration = iteration;
}

saveCurrentParticlePositions()

void DiffusionFunctionInterceptor::saveCurrentParticlePositions ( const Simulation &  simulation )

private

Definition at line 56 of file DiffusionFunctionInterceptor.cpp.

                                                                                            {
    old_particle_positions.clear();
    for (auto& particle : *simulation.particle_container) {
        old_particle_positions.push_back(particle.getX());
    }
}

Member Data Documentation

csv_writer

std::unique_ptr<CSVWriter> DiffusionFunctionInterceptor::csv_writer

private

Definition at line 59 of file DiffusionFunctionInterceptor.h.

last_sampled_iteration

size_t DiffusionFunctionInterceptor::last_sampled_iteration = 0

private

Definition at line 61 of file DiffusionFunctionInterceptor.h.

old_particle_positions

std::vector<std::array<double, 3> > DiffusionFunctionInterceptor::old_particle_positions

private

Definition at line 60 of file DiffusionFunctionInterceptor.h.

sample_every_x_percent

double DiffusionFunctionInterceptor::sample_every_x_percent

private

Definition at line 58 of file DiffusionFunctionInterceptor.h.

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

• DiffusionFunctionInterceptor.h
• DiffusionFunctionInterceptor.cpp