Builds HDF5 files describing binary superlattices, based on XML input. More...

#include <map>
#include <set>
#include <string>
#include <vector>
#include <cstdint>
#include <iostream>
#include <fstream>
#include <algorithm>
#include <boost/format.hpp>
#include <boost/filesystem.hpp>
#include <boost/log/core.hpp>
#include <boost/log/trivial.hpp>
#include <boost/log/expressions.hpp>
#include <boost/serialization/map.hpp>
#include <boost/mpi.hpp>
#include <boost/property_tree/ptree.hpp>
#include <boost/property_tree/xml_parser.hpp>
#include <boost/iostreams/stream_buffer.hpp>
#include <boost/iostreams/device/null.hpp>
#include <boost/uuid/sha1.hpp>
#include <boost/endian/conversion.hpp>
#include <Eigen/Dense>
#include <basen.hpp>
#include <randutils.hpp>
#include <cmakevars.hpp>
#include <constants.hpp>
#include <utilities.hpp>
#include <io_utils.hpp>
#include <structures.hpp>
#include <vc.hpp>
#include <vasp_io.hpp>
#include <bulk_hdf5.hpp>
#include <sampling.hpp>
#include <bulk_properties.hpp>
#include <deviational_particle.hpp>
#include <isotopic_scattering.hpp>
#include <superlattices.hpp>

Include dependency graph for superlattice_builder.cpp:

Functions
std::string	get_strprofile (const std::vector< double > &input)
	Return a single string describing a composition profile. More...

std::string	get_uid (const std::vector< double > &input)
	Return a reproducible short identifier obtained from a set of doubles. More...

int	main (int argc, char **argv)

Variables
boost::iostreams::stream_buffer< boost::iostreams::null_sink >	null_buf

std::vector< std::string >	materialBase

int	gridDensityA

int	gridDensityB

int	gridDensityC

std::string	materials_repository = "."

std::string	target_directory = "AUTO"

std::string	target_filename = "AUTO"

int	materialType = -1

std::vector< double >	mixfractions

Eigen::Vector3i	normal

std::size_t	nqline

bool	do3ph = true

bool	overwrite = false

Detailed Description

Builds HDF5 files describing binary superlattices, based on XML input.

Function Documentation

◆ get_strprofile()

std::string get_strprofile ( const std::vector< double > & input )

Return a single string describing a composition profile.

Parameters

[in] input - vector of doubles

Returns: the string built by representing each concentration as a string with %.6f and separating them by commas.

◆ get_uid()

std::string get_uid ( const std::vector< double > & input )

Return a reproducible short identifier obtained from a set of doubles.

The identifier is defined as the first 8 characters of the base32-encoded SHA1 hash of the string built by representing each concentration as a string with %.6f and separating them by commas.

Parameters

[in] input - vector of doubles

Returns: the identifier as a string

Variable Documentation

◆ null_buf

boost::iostreams::stream_buffer<boost::iostreams::null_sink> null_buf

Initial value:

{

boost::iostreams::null_sink()}