XYZWriter Class Reference

Class to write particle data to a .xyz file. More...

#include <XYZWriter.h>

Inheritance diagram for XYZWriter:

Collaboration diagram for XYZWriter:

Public Member Functions
const std::filesystem::path	writeFile (const SimulationParams &params, size_t iteration, const std::vector< Particle > &particles) const override
	Writes the data of the given ParticleContainer to a .xyz file. More...
Public Member Functions inherited from FileWriter
virtual	~FileWriter ()=default
	virtual destructor for correct cleanup of derived classes More...

Detailed Description

Class to write particle data to a .xyz file.

Definition at line 13 of file XYZWriter.h.

Member Function Documentation

writeFile()

const std::filesystem::path XYZWriter::writeFile ( const SimulationParams &  params, size_t  iteration, const std::vector< Particle > &  particles  ) const

overridevirtual

Writes the data of the given ParticleContainer to a .xyz file.

Parameters

params	SimulationParams object which provides the output directory path
iteration	The current iteration
particles	A vector of particles to write to the file

Returns

The path to the written file

Implements FileWriter.

Definition at line 7 of file XYZWriter.cpp.

                                                                                             {
    auto file_name = params.output_dir_path / fmt::format("MD_XYZ_{:04d}.xyz", iteration);
 
    std::ofstream file;
 
    file.open(file_name);
    file << particles.size() << std::endl;
    file << "Generated by MolSim. See http://openbabel.org/wiki/XYZ_(format) for file format doku." << std::endl;
 
    for (auto& p : particles) {
        std::array<double, 3> x = p.getX();
        file << "Ar ";
        file.setf(std::ios_base::showpoint);
 
        for (auto& xi : x) {
            file << xi << " ";
        }
 
        file << std::endl;
    }
 
    file.close();
 
    return file_name;
}

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

• XYZWriter.h
• XYZWriter.cpp