#include <iostream>
#include <fstream>
#include <vector>
#include <string>
#include <cstdlib>
#include <cmath>
#include <sstream>
#include <sys/stat.h>
#include <unistd.h>
#include <Eigen/Eigen>
#include <iomanip>

Functions
std::tuple< Eigen::MatrixXd, Eigen::Matrix3d, Eigen::Vector3d >	read_oILAB_output (const std::string &path)

void	write_lammps_datafile (const std::string &filename, const std::vector< std::vector< double > > &box, const Eigen::MatrixXd &atom_data, int atom_types)

void	write_lammps_input_script (const std::string &filename, const std::string &infile, const std::string &outfile, double gb_thickness_parameter, const std::string &potential_file_path, const std::string &output_dump_file)

std::vector< std::vector< double > >	read_python_outfile (const std::string &path)

std::pair< double, double >	energy (const std::string &lammpsLocation, const std::string &oilabConfigFile, const std::string &potentialFile)

Function Documentation

◆ energy()

std::pair< double, double > energy	(	const std::string &	lammpsLocation,
		const std::string &	oilabConfigFile,
		const std::string &	potentialFile
	)

Definition at line 239 of file Lammps.h.

◆ read_oILAB_output()

std::tuple< Eigen::MatrixXd, Eigen::Matrix3d, Eigen::Vector3d > read_oILAB_output ( const std::string & path )

Definition at line 22 of file Lammps.h.

◆ read_python_outfile()

std::vector< std::vector< double > > read_python_outfile ( const std::string & path )

Definition at line 191 of file Lammps.h.

◆ write_lammps_datafile()

void write_lammps_datafile	(	const std::string &	filename,
		const std::vector< std::vector< double > > &	box,
		const Eigen::MatrixXd &	atom_data,
		int	atom_types
	)

Definition at line 104 of file Lammps.h.

◆ write_lammps_input_script()

void write_lammps_input_script	(	const std::string &	filename,
		const std::string &	infile,
		const std::string &	outfile,
		double	gb_thickness_parameter,
		const std::string &	potential_file_path,
		const std::string &	output_dump_file
	)