aflow_aconvasp_main.cpp File Reference

#include <algorithm>
#include <cctype>
#include <cmath>
#include <cstdio>
#include <cstdlib>
#include <cstring>
#include <ctime>
#include <deque>
#include <filesystem>
#include <fstream>
#include <functional>
#include <iomanip>
#include <ios>
#include <iostream>
#include <istream>
#include <ostream>
#include <regex>
#include <sstream>
#include <string>
#include <vector>
#include <stdlib.h>
#include "AUROSTD/aurostd.h"
#include "AUROSTD/aurostd_argv.h"
#include "AUROSTD/aurostd_defs.h"
#include "AUROSTD/aurostd_xcombos.h"
#include "AUROSTD/aurostd_xerror.h"
#include "AUROSTD/aurostd_xfile.h"
#include "AUROSTD/aurostd_xhttp.h"
#include "AUROSTD/aurostd_xmatrix.h"
#include "AUROSTD/aurostd_xoption.h"
#include "AUROSTD/aurostd_xparser.h"
#include "AUROSTD/aurostd_xparser_json.h"
#include "AUROSTD/aurostd_xscalar.h"
#include "AUROSTD/aurostd_xvector.h"
#include "aflow.h"
#include "aflow_aflowrc.h"
#include "aflow_defs.h"
#include "aflow_init.h"
#include "aflow_xhost.h"
#include "aflowlib/aflowlib_database.h"
#include "aflowlib/aflowlib_libraries.h"
#include "aflowlib/aflowlib_web_interface.h"
#include "flow/aflow_avasp.h"
#include "flow/aflow_bader.h"
#include "flow/aflow_ivasp.h"
#include "flow/aflow_kvasp.h"
#include "flow/aflow_pflow.h"
#include "flow/aflow_support_types.h"
#include "flow/aflow_xclasses.h"
#include "interfaces/aflow_pthreads.h"
#include "modules/APL/aflow_apl.h"
#include "modules/CCE/aflow_cce.h"
#include "modules/COMPARE/aflow_compare_structure.h"
#include "modules/GFA/aflow_gfa.h"
#include "modules/HULL/aflow_chull.h"
#include "modules/POCC/aflow_pocc.h"
#include "modules/POCC/aflow_pocc_old.h"
#include "modules/PROTOTYPES/aflow_anrl.h"
#include "modules/QCA/aflow_qca.h"
#include "modules/SYM/aflow_spacegroup.h"
#include "modules/SYM/aflow_symmetry.h"
#include "modules/SYM/aflow_symmetry_spacegroup.h"
#include "modules/SYM/aflow_wyckoff.h"
#include "structure/aflow_defects.h"
#include "structure/aflow_lattice.h"
#include "structure/aflow_surface.h"
#include "structure/aflow_xatom.h"
#include "structure/aflow_xstructure.h"

Go to the source code of this file.

Classes
struct	pflow::POCCSiteSpecification
class	_sort_xstructure_order_parameter_orbit
class	_rsort_xstructure_order_parameter_orbit

Namespaces
namespace	pflow

Macros
#define	_AFLOW_PFLOW_MAIN_CPP_
#define	_MAXSPECIES_   10
#define	_NSEGMAX_   50
#define	XRAY_DATA_PLOT_FILE   "aflow_xray_data_plot_file.txt"
#define	XRAY_DATA_PEAKS_FILE   "aflow_xray_data_peaks_file.txt"

Functions
double	NearestNeighbor (const xstructure &a)
uint	PflowARGs (vector< string > &argv, vector< string > &cmds, aurostd::xoption &vpflow)
int	pflow::main (vector< string > &argv, vector< string > &cmds)
bool	pflow::CheckCommands (vector< string > argv, const vector< string > &cmds)
string	pflow::Intro_pflow (string x)
xstructure	pflow::ABCCAR (istream &input)
void	pflow::ACE (istream &input)
bool	pflow::AddSpinToXstructure (xstructure &a, vector< double > &vmag)
bool	pflow::AddSpinToXstructure (xstructure &a, vector< xvector< double > > &vmag_noncoll)
void	pflow::ProcessAndAddSpinToXstructure (xstructure &a, const string &magmom_info)
string	pflow::AFLOWIN (istream &input)
string	pflow::POSCAR2AFLOWIN (istream &input, const string &module)
bool	pflow::SYMMETRY_GROUPS (_aflags &aflags, istream &input, aurostd::xoption &vpflow, ostream &oss)
void	pflow::AGROUP (_aflags &aflags, istream &input)
void	pflow::AGROUP2 (istream &input)
void	pflow::AGROUP2m (istream &input)
xstructure	pflow::ALPHABETIC (istream &input)
string	pflow::ALPHACompound (const string &options)
string	pflow::ALPHASpecies (const string &options)
void	pflow::ANGLES (const string &options, istream &input)
string	pflow::ATOMSMAX (const string &options, istream &input)
void	pflow::BANDS (const string &options, istream &input)
void	pflow::BANDGAP (aurostd::xoption &vpflow, ostream &oss)
void	pflow::BANDGAP_DOS (aurostd::xoption &vpflow, ostream &oss)
void	pflow::BANDSTRUCTURE (_aflags &aflags)
string	pflow::BZDirectionsLATTICE (const string &options)
string	pflow::BZDirectionsSTRUCTURE (istream &input, aurostd::xoption &vpflow)
void	pflow::CAGES (_aflags &aflags, const string &options, istream &input)
xstructure	pflow::CART (istream &input)
void	pflow::ChangeSuffix (const string &_operation)
void	pflow::CheckIntegritiy ()
string	pflow::CHGDIFF (aurostd::xoption vpflow)
bool	pflow::CHGDIFF (const string &chgcar1_file, const string &chgcar2_file, const string &output_file, ostream &oss)
void	pflow::CHGINT (vector< string > argv)
string	pflow::CHGSUM (aurostd::xoption vpflow)
bool	pflow::CHGSUM (const string &chgcar_in1, const string &chgcar_in2, ostream &oss)
bool	pflow::CHGSUM (string &species_header, const string &chgcar_in1, const string &chgcar_in2, const string &output_file, ostream &oss)
bool	pflow::CHGSUM (const string &chgcar_in1, const string &chgcar_in2, const string &output_file, ostream &oss)
bool	pflow::CHGSUM (const vector< string > &chgcar_files, ostream &oss)
bool	pflow::CHGSUM (const vector< string > &chgcar_files, const string &output_file, ostream &oss)
bool	pflow::CHGSUM (string &species_header, const vector< string > &chgcar_files, ostream &oss)
bool	pflow::CHGSUM (string &species_header, const vector< string > &chgcar_files, const string &output_file, ostream &oss)
void	pflow::CIF (istream &input, aurostd::xoption &vpflow)
void	pflow::getCIFOptions (xstructure &a, aurostd::xoption &vpflow)
	Extract command-line options to generate a CIF.
void	pflow::CLAT (const string &options)
void	pflow::CLEANALL (istream &input)
void	pflow::CMPSTR (vector< string > argv)
void	pflow::COMPARE (const string &options)
xstructure	pflow::CORNERS (istream &input)
xstructure	pflow::CPRIM (istream &input)
bool	pflow::DATA (istream &input, const aurostd::xoption &vpflow, const string &smode, ostream &oss)
void	pflow::DISP (const string &options, istream &input)
void	pflow::DIST (const string &options, istream &input)
void	pflow::EDOS (vector< string > argv)
void	pflow::EFFMASS (vector< string > &argv, ostream &oss)
string	pflow::EQUIVALENT (_aflags &aflags, istream &input, aurostd::xoption &vpflow)
void	pflow::EWALD (const string &options, istream &input)
string	pflow::EXTRACT_xcar (_aflags &aflags, vector< string > argv, string mode, string file)
void	pflow::EIGCURV (const string &options, ostream &oss)
bool	pflow::PerformFullSymmetry (xstructure &a)
bool	pflow::PerformFullSymmetry (xstructure &a, ofstream &FileMESSAGE, const string &directory, _kflags &kflags, bool osswrite, ostream &oss, string format)
bool	pflow::PerformFullSymmetry (xstructure &a, ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags, bool osswrite, ostream &oss, string format)
bool	pflow::PerformFullSymmetry (xstructure &a, double &tolerance, bool no_scan, bool force_perform, ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags, bool osswrite, ostream &oss, string format)
void	pflow::defaultKFlags4SymWrite (_kflags &kflags, bool write)
void	pflow::defaultKFlags4SymCalc (_kflags &kflags, bool calc)
bool	pflow::CalculateFullSymmetry (istream &input, aurostd::xoption &vpflow, ostream &oss)
bool	pflow::CalculateFullSymmetry (_aflags &aflags, _kflags &kflags, xstructure &_a, aurostd::xoption &vpflow, bool osswrite, ostream &oss)
bool	pflow::fixEmptyAtomNames (xstructure &xstr, bool force_fix)
string	pflow::EXTRACT_Symmetry (_aflags &aflags, vector< string > argv)
void	pflow::FGROUP (_aflags &aflags, istream &input)
void	pflow::FINDSYM (aurostd::xoption &vpflow, uint mode, istream &input)
bool	pflow::FIXBANDS (_aflags &aflags, string opts)
xstructure	pflow::FRAC (istream &input)
string	pflow::FROZSL_ANALYZE (istream &input)
string	pflow::FROZSL_ANALYZE_old (istream &input)
string	pflow::FROZSL_INPUT ()
string	pflow::FROZSL_OUTPUT ()
string	pflow::FROZSL_VASPSETUP (vector< string > argv, int mode)
string	pflow::GEOMETRY (istream &input)
bool	pflow::GetCollinearMagneticInfo (uint num_atoms, const string &magmom_info, vector< double > &vmag)
bool	pflow::GetNonCollinearMagneticInfo (uint num_atoms, const string &magmom_info, vector< xvector< double > > &vmag_noncoll)
void	pflow::ATOMIC_ENVIRONMENT (const aurostd::xoption &vpflow)
void	pflow::GLASS_FORMING_ABILITY (aurostd::xoption &vpflow)
void	pflow::GULP (istream &input)
void	pflow::HKL (const string &options, _aflags &aflags, istream &input)
void	pflow::HKLSearch (const string &options, _aflags &aflags, istream &input, const string &smode)
bool	pflow::setPOCCTOL (xstructure &xstr, const string &pocc_tol_string)
bool	pflow::POCC_COMMAND_LINE (aurostd::xoption &vpflow, istream &input, ostream &oss)
string	pflow::HNF (vector< string > argv, istream &input, ostream &oss)
string	pflow::HNFTOL (vector< string > argv, istream &input, ostream &oss)
xstructure	pflow::IDENTICAL (istream &input)
xstructure	pflow::INCELL (istream &input)
xstructure	pflow::INCOMPACT (istream &input)
void	pflow::INTPOL (const string &options)
xstructure	pflow::INWS (istream &input)
void	pflow::JMOL (const string &options, istream &input)
void	pflow::KBAND (vector< string > argv)
void	pflow::KPATH (istream &input, bool WWW)
void	pflow::KPATH (istream &input, double grid, bool WWW)
xstructure	pflow::KPOINTS (const string &options, istream &input, ostream &oss)
xstructure	pflow::KPOINTS_DELTA (aurostd::xoption &vpflow, istream &input, ostream &oss)
void	pflow::JOINSTRLIST (vector< string > argv)
xstructure	pflow::LATTICEREDUCTION (istream &input)
string	pflow::LATTICE_TYPE (istream &input, aurostd::xoption &vpflow)
string	pflow::LATTICE_LATTICE_TYPE (istream &input, aurostd::xoption &vpflow)
string	pflow::listPrototypeLabels (aurostd::xoption &vpflow)
string	pflow::arity_string (uint arity, bool capital, bool plural)
bool	pflow::loadEntries (vector< string > &velements, vector< vector< vector< aflowlib::_aflowlib_entry > > > &entries, ostream &oss)
bool	pflow::loadEntries (vector< string > &velements, vector< vector< vector< aflowlib::_aflowlib_entry > > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadEntries (vector< string > &velements, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &entries, ostream &oss)
bool	pflow::loadEntries (vector< string > &velements, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadEntries (aurostd::xoption &vpflow, vector< string > &velements, vector< vector< vector< aflowlib::_aflowlib_entry > > > &entries, ostream &oss)
bool	pflow::loadEntries (aurostd::xoption &vpflow, vector< string > &velements, vector< vector< vector< aflowlib::_aflowlib_entry > > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadEntries (aurostd::xoption &vpflow, vector< string > &velements, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &entries, ostream &oss)
bool	pflow::loadEntries (aurostd::xoption &vpflow, vector< string > &velements, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadEntries (vector< string > &velements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	pflow::loadEntries (vector< string > &velements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadEntries (vector< string > &velements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	pflow::loadEntries (vector< string > &velements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadEntries (aurostd::xoption &vpflow, vector< string > &velements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	pflow::loadEntries (aurostd::xoption &vpflow, vector< string > &velements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadEntries (aurostd::xoption &vpflow, vector< string > &velements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	pflow::loadEntries (aurostd::xoption &vpflow, vector< string > &velements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadEntries (vector< string > &velements, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	pflow::loadEntries (vector< string > &velements, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadEntries (vector< string > &velements, string server, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	pflow::loadEntries (vector< string > &velements, string server, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadEntries (aurostd::xoption &vpflow, vector< string > &velements, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	pflow::loadEntries (aurostd::xoption &vpflow, vector< string > &velements, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadEntries (aurostd::xoption &vpflow, vector< string > &velements, string server, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	pflow::loadEntries (aurostd::xoption &vpflow, vector< string > &velements, string server, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadFromCommon (aurostd::xoption &vpflow)
bool	pflow::loadAndMergeLIBX (string combination, string LIB, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &naries, ostream &oss)
bool	pflow::loadAndMergeLIBX (string _combination, string LIB, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &naries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadAndMergeLIBX (vector< string > &combination, string LIB, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &naries, ostream &oss)
bool	pflow::loadAndMergeLIBX (vector< string > &combination, string LIB, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &naries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadAndMergeLIBX (aurostd::xoption &vpflow, string combination, string LIB, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &naries, ostream &oss)
bool	pflow::loadAndMergeLIBX (aurostd::xoption &vpflow, string _combination, string LIB, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &naries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadAndMergeLIBX (aurostd::xoption &vpflow, vector< string > &combination, string LIB, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &naries, ostream &oss)
bool	pflow::loadAndMergeLIBX (aurostd::xoption &vpflow, vector< string > &combination, string LIB, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &naries, ofstream &FileMESSAGE, ostream &oss)
uint	pflow::SubLayersRestAPILS (const string &url, vector< string > &vsuburl)
bool	pflow::loadLIBX (string LIB, string elements, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	pflow::loadLIBX (string LIB, string elements, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadLIBX (string LIB, string elements, string server, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	pflow::loadLIBX (string LIB, string elements, string server, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadLIBX (aurostd::xoption &vpflow, string LIB, string elements, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	pflow::loadLIBX (aurostd::xoption &vpflow, string LIB, string elements, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadLIBX (aurostd::xoption &vpflow, string LIB, string elements, string server, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	pflow::loadLIBX (aurostd::xoption &vpflow, string LIB, string elements, string server, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadLIBX (string LIB, vector< string > &velements, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	pflow::loadLIBX (string LIB, vector< string > &velements, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadLIBX (string LIB, vector< string > &velements, string server, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	pflow::loadLIBX (string LIB, vector< string > &velements, string server, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadLIBX (aurostd::xoption &vpflow, string LIB, vector< string > &velements, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	pflow::loadLIBX (aurostd::xoption &vpflow, string LIB, vector< string > &velements, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadLIBX (aurostd::xoption &vpflow, string LIB, vector< string > &velements, string server, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	pflow::loadLIBX (aurostd::xoption &vpflow, string LIB, vector< string > &velements, string server, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadLIBX (string LIB, string elements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	pflow::loadLIBX (string LIB, string elements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadLIBX (string LIB, string elements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	pflow::loadLIBX (string LIB, string elements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadLIBX (aurostd::xoption &vpflow, string LIB, string elements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	pflow::loadLIBX (aurostd::xoption &vpflow, string LIB, string elements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadLIBX (aurostd::xoption &vpflow, string LIB, string elements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	pflow::loadLIBX (aurostd::xoption &vpflow, string LIB, string elements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadLIBX (string LIB, vector< string > &velements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	pflow::loadLIBX (string LIB, vector< string > &velements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadLIBX (string LIB, vector< string > &velements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	pflow::loadLIBX (string LIB, vector< string > &velements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadLIBX (aurostd::xoption &vpflow, string LIB, vector< string > &velements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	pflow::loadLIBX (aurostd::xoption &vpflow, string LIB, vector< string > &velements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	pflow::loadLIBX (aurostd::xoption &vpflow, string LIB, vector< string > &velements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	pflow::loadLIBX (aurostd::xoption &vpflow, string LIB, vector< string > &velements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
vector< vector< string > >	pflow::elementalCombinations (const vector< string > &velements, uint nary)
bool	pflow::compoundsBelong (const vector< string > &velements2check, const string &input, ostream &oss, bool clean, bool sort_elements, elements_string_type e_str_type, bool shortcut_pp_string_AFLOW_database)
bool	pflow::compoundsBelong (const vector< string > &velements2check, const string &input, vector< string > &input_velements, vector< double > &input_vcomposition, ostream &oss, bool clean, bool sort_elements, elements_string_type e_str_type, bool shortcut_pp_string_AFLOW_database)
bool	pflow::compoundsBelong (const vector< string > &velements2check, const string &input, ofstream &FileMESSAGE, ostream &oss, bool clean, bool sort_elements, elements_string_type e_str_type, bool shortcut_pp_string_AFLOW_database)
bool	pflow::compoundsBelong (const vector< string > &velements2check, const string &input, vector< string > &input_velements, vector< double > &input_vcomposition, ofstream &FileMESSAGE, ostream &oss, bool clean, bool sort_elements, elements_string_type e_str_type, bool shortcut_pp_string_AFLOW_database)
bool	pflow::compoundsBelong (const vector< string > &velements2check, const vector< string > &input_velements, ostream &oss, bool sort_elements)
bool	pflow::compoundsBelong (const vector< string > &velements2check, const vector< string > &input_velements, ofstream &FileMESSAGE, ostream &oss, bool sort_elements)
bool	pflow::loadXstructures (aflowlib::_aflowlib_entry &entry, ostream &oss, bool relaxed_only, string path, bool is_url_path)
bool	pflow::loadXstructures (aflowlib::_aflowlib_entry &entry, ofstream &FileMESSAGE, ostream &oss, bool relaxed_only, string path, bool is_url_path)
bool	pflow::loadXstructures (aflowlib::_aflowlib_entry &entry, vector< string > &structure_files, ofstream &FileMESSAGE, ostream &oss, bool relaxed_only, string path, bool is_url_path)
bool	pflow::loadXstructureLibEntry (const aflowlib::_aflowlib_entry &entry, xstructure &new_structure)
	load a xstructure directly from a AFLOW lib entry
void	pflow::defaultLoadEntriesFlags (aurostd::xoption &vpflow, ostream &oss, string input, bool entry_output, bool silent)
void	pflow::defaultLoadEntriesFlags (aurostd::xoption &vpflow, ofstream &FileMESSAGE, ostream &oss, string input, bool entry_output, bool silent)
bool	pflow::prototypeMatch (string proto_database, string proto_search)
void	pflow::updateProgressBar (unsigned long long int current, unsigned long long int end, ostream &oss)
void	pflow::logger (const string &filename, const string &function_name, stringstream &message, const char &type, ostream &oss, bool silent, const string &message_metadata)
void	pflow::logger (const string &filename, const string &function_name, stringstream &message, ostream &oss, const char &type, bool silent, const string &message_metadata)
void	pflow::logger (const string &filename, const string &function_name, stringstream &message, ofstream &FileMESSAGE, ostream &oss, const char &type, bool silent, const string &message_metadata)
void	pflow::logger (const string &filename, const string &function_name, stringstream &message, const string &directory, ostream &oss, const char &type, bool silent, const string &message_metadata)
void	pflow::logger (const string &filename, const string &function_name, stringstream &message, const string &directory, ofstream &FileMESSAGE, ostream &oss, const char &type, bool silent, const string &message_metadata)
void	pflow::logger (const string &filename, const string &function_name, stringstream &message, const _aflags &aflags, ostream &oss, const char &type, bool silent, const string &message_metadata)
void	pflow::logger (const string &filename, const string &function_name, stringstream &message, const _aflags &aflags, ofstream &FileMESSAGE, ostream &oss, const char &type, bool silent, const string &message_metadata)
void	pflow::logger (const string &filename, const string &function_name, const string &_message, const char &type, ostream &oss, bool silent, const string &message_metadata)
void	pflow::logger (const string &filename, const string &function_name, const string &_message, ostream &oss, const char &type, bool silent, const string &message_metadata)
void	pflow::logger (const string &filename, const string &function_name, const string &_message, ofstream &FileMESSAGE, ostream &oss, const char &type, bool silent, const string &message_metadata)
void	pflow::logger (const string &filename, const string &function_name, const string &_message, const string &directory, ostream &oss, const char &type, bool silent, const string &message_metadata)
void	pflow::logger (const string &filename, const string &function_name, const string &_message, const _aflags &aflags, ostream &oss, const char &type, bool silent, const string &message_metadata)
void	pflow::logger (const string &filename, const string &function_name, const string &_message, const string &directory, ofstream &FileMESSAGE, ostream &oss, const char &type, bool silent, const string &message_metadata)
void	pflow::logger (const string &filename, const string &function_name, const string &_message, const _aflags &aflags, ofstream &FileMESSAGE, ostream &oss, const char &type, bool silent, const string &message_metadata)
xstructure	pflow::LTCELL (const string &options, istream &input)
void	pflow::MagneticParameters (string _directory, ostream &oss)
void	pflow::MAKESTRLIST (vector< string > argv)
xstructure	pflow::MINKOWSKIBASISREDUCTION (istream &input)
string	pflow::MISCIBILITY (vector< string > argv)
void	pflow::MOM (istream &input)
void	pflow::MSI (istream &input)
uint	pflow::NATOMS (istream &input)
string	pflow::NBONDXX (istream &input, bool aflowlib_legacy_format)
string	pflow::NBONDXX (const xstructure &a, bool aflowlib_legacy_format)
double	pflow::NNDIST (istream &input)
uint	pflow::NSPECIES (istream &input)
xstructure	pflow::NAMES (vector< string > argv, istream &input)
xstructure	pflow::NANOPARTICLE (istream &input, const xvector< double > &iparams)
void	pflow::NDATA (istream &input)
xstructure	pflow::NIGGLI (istream &input)
xstructure	pflow::NOORDERPARAMETER (istream &input)
xstructure	pflow::NOSD (istream &input)
xstructure	pflow::NUMNAMES (vector< string > argv, istream &input)
void	pflow::PDB (istream &input)
void	pflow::PDOS (vector< string > argv)
string	pflow::PEARSON_SYMBOL (istream &input)
string	pflow::PEARSON_SYMBOL (istream &input, const aurostd::xoption &vpflow)
void	pflow::PLANEDENS (vector< string > argv)
string	pflow::PLATON (const string &options, istream &input)
void	pflow::POCC (vector< string > argv)
void	pflow::RENDER (istream &input, const fs::path &output)
	allow to render any structure from the command line
xstructure	pflow::POSCAR (istream &input)
void	pflow::POSCAR2WYCKOFF (istream &input)
void	pflow::PGROUP (_aflags &aflags, istream &input)
void	pflow::PGROUPK (_aflags &aflags, istream &input)
void	pflow::PGROUPXTAL (_aflags &aflags, istream &input)
xstructure	pflow::PRIM (istream &input, uint mode)
bool	RequestedAlphabeticLabeling (string &label)
bool	AlphabetizePrototypeLabelSpecies (deque< string > &species, deque< string > &species_pp, deque< double > &vvolume, deque< double > &vmass, string &label)
bool	AlphabetizePrototypeLabelSpecies (deque< string > &species, deque< string > &species_pp, string &label)
bool	AlphabetizePrototypeLabelSpecies (deque< string > &species, deque< double > &vvolume, string &label)
bool	AlphabetizePrototypeLabelSpecies (deque< string > &species, string &label)
string	AlphabetizePrototypeLabelSpeciesArgv (vector< string > &argv)
string	AlphabetizePrototypeLabelSpeciesTokens (vector< string > &tokens)
bool	pflow::PROTO_PARSE_INPUT (const vector< string > &params, vector< vector< string > > &vvstr, vector< vector< double > > &vvnum, bool ignore_label, bool reverse)
bool	pflow::PROTO_TEST_INPUT (const vector< vector< string > > &vvstr, const vector< vector< double > > &vvnum, uint &nspeciesHTQC, bool patch_nspecies)
bool	pflow::sortPOCCSites (const string &p1, const string &p2)
bool	pflow::sortPOCCOccs (const string &occ1, const string &occ2)
bool	pflow::FIX_PRECISION_POCC (const string &occ, string &new_occ)
vector< POCCSiteSpecification >	pflow::poccString2POCCSiteSpecification (const xstructure &xstr, const vector< string > pocc_sites)
bool	pflow::sortPOCCSiteSpecifications (const POCCSiteSpecification &p1, const POCCSiteSpecification &p2)
void	pflow::FIX_POCC_PARAMS (const xstructure &xstr, string &pocc_params)
bool	pflow::checkAnionSublattice (const xstructure &xstr)
bool	pflow::convertXStr2POCC (xstructure &xstr, const string &pocc_params, const vector< string > &_vspecies, const vector< double > &vvolumes)
bool	pflow::POccInputs2Xstr (const string &pocc_input, aurostd::xoption &pocc_settings, xstructure &xstr, ostream &oss)
bool	pflow::POccInputs2Xstr (const string &pocc_input, aurostd::xoption &pocc_settings, xstructure &xstr, ofstream &FileMESSAGE, ostream &oss)
xstructure	pflow::PROTO_LIBRARIES (aurostd::xoption vpflow)
bool	pflow::PROTO_AFLOW (aurostd::xoption vpflow, bool flag_REVERSE)
vector< string >	pflow::GENERATE_CERAMICS (const vector< string > &_vnonmetals, const vector< string > &_vmetals, uint metal_arity)
vector< string >	pflow::GENERATE_CERAMICS (const aurostd::xoption &vpflow)
string	pflow::GENERATE_CERAMICS_PRINT (const aurostd::xoption &vpflow)
bool	pflow::PSEUDOPOTENTIALS_CHECK (const aurostd::xoption &vpflow, const string &file, ostream &oss)
void	pflow::PYTHON_MODULES (const string &modules, ostream &oss)
void	pflow::PYTHON_MODULES (const string &modules, ofstream &FileMESSAGE, ostream &oss)
void	pflow::PYTHON_MODULES (const vector< string > &vmodules_in, ostream &oss)
void	pflow::PYTHON_MODULES (const vector< string > &vmodules_in, ofstream &FileMESSAGE, ostream &oss)
void	pflow::STATDIEL (vector< string > &argv)
bool	pflow::QMVASP (aurostd::xoption &vpflow)
void	pflow::RAYTRACE (vector< string > argv)
void	pflow::RASMOL (const string &options, istream &input)
void	pflow::RSM (vector< string > argv, istream &input)
void	pflow::RBANAL (vector< string > argv)
void	pflow::RBDIST (vector< string > argv)
void	pflow::RDF (const string &options, istream &input, bool raw_counts)
void	pflow::RDFCMP (const string &options)
xstructure	pflow::RMATOM (istream &input, const int &iatom)
xstructure	pflow::RMCOPIES (istream &input)
xstructure	pflow::SCALE (const string &options, istream &input)
xstructure	pflow::INFLATE_LATTICE (const string &options, istream &input)
xstructure	pflow::INFLATE_VOLUME (const string &options, istream &input)
xstructure	pflow::SD (vector< string > argv, istream &input)
xstructure	pflow::SETCM (istream &input, const xvector< double > &newcm)
xstructure	pflow::SETORIGIN (istream &input, const xvector< double > &neworigin)
xstructure	pflow::SETORIGIN (istream &input, const int &natom)
void	pflow::SEWALD (vector< string > argv, istream &input)
string	pflow::SG (aurostd::xoption &vpflow, istream &input, string mode, string print)
void	pflow::SHELL (const string &options, istream &input)
xstructure	pflow::SHIFT (const string &options, istream &input)
void	pflow::SG (istream &input)
void	pflow::SGROUP (_aflags &aflags, istream &input, double radius)
string	pflow::SPECIES (istream &input)
void	pflow::SPLINE (vector< string > argv)
void	pflow::SUMPDOS (vector< string > argv)
xstructure	pflow::SUPERCELL (const string &options, istream &input)
void	pflow::SUPERCELLSTRLIST (const string &options)
xstructure	pflow::xstrSWAP (vector< string > argv, istream &input)
xstructure	pflow::VOLUME (const string &options, istream &input)
string	pflow::WyckoffPositions (aurostd::xoption &vpflow, istream &input)
xstructure	pflow::WYCKOFF (vector< string > argv, istream &input)
void	pflow::XRAY (const string &options, istream &input)
void	pflow::XRAY_PEAKS (const aurostd::xoption &vpflow, istream &input)
void	pflow::READ_XRAY_DATA (const string &filename, vector< double > &v_twotheta, vector< double > &v_intensity)
void	pflow::PRINT_XRAY_DATA_PLOT (const aurostd::xoption &vpflow, istream &input)
void	pflow::PRINT_XRAY_DATA_PLOT (const aurostd::xoption &vpflow, const xstructure &str)
void	pflow::PRINT_XRAY_DATA_PLOT (istream &input, double lambda, const string &directory)
void	pflow::PRINT_XRAY_DATA_PLOT (const xstructure &str, double lambda, const string &directory)
void	pflow::PRINT_XRAY_DATA_PLOT (const aurostd::xoption &vpflow, const string &directory)
void	pflow::PRINT_XRAY_DATA_PLOT (const string &filename, const string &directory)
void	pflow::PRINT_XRAY_DATA_PLOT (const vector< double > &v_twotheta, const vector< double > &v_intensity, const string &_directory)
void	pflow::PLOT_XRAY (const aurostd::xoption &vpflow, istream &input)
void	pflow::PLOT_XRAY (const aurostd::xoption &vpflow, const xstructure &str)
void	pflow::PLOT_XRAY (istream &input, double lambda, const string &directory, bool keep_gp, bool force_generic_title)
void	pflow::PLOT_XRAY (const xstructure &str, double lambda, const string &directory, bool keep_gp, bool force_generic_title)
void	pflow::PLOT_XRAY (const aurostd::xoption &vpflow, const string &title, const string &directory, bool keep_gp)
void	pflow::PLOT_XRAY (const string &filename, const string &title, const string &directory, bool keep_gp)
void	pflow::PLOT_XRAY (const vector< double > &v_twotheta, const vector< double > &v_intensity, const string &_title, const string &_directory, bool keep_gp)
void	pflow::XYZ (const string &options, istream &input)
void	pflow::XYZINSPHERE (istream &input, double radius)
void	pflow::XYZWS (istream &input)
void	pflow::ZVAL (const string &options)
bool	AreAtomsEquivalent (const deque< _atom > &atoms1, const deque< _atom > &atoms2, bool oparameter_check, bool poccupation_check)
bool	AreAtomsEquivalent (const deque< _atom > &atoms1, const deque< _atom > &atoms2)
bool	AreAtomsOrderEquivalent (const deque< _atom > &atoms1, const deque< _atom > &atoms2)
bool	AreAtomsOccupationEquivalent (const deque< _atom > &atoms1, const deque< _atom > &atoms2)
bool	AreAtomsOccupationOrderEquivalent (const deque< _atom > &atoms1, const deque< _atom > &atoms2)
int	order_parameter_sum (const xstructure &str)
void	helpIndividualOption (vector< string > &argv)
double	pflow::GetAtomicPlaneDist (const string &options, istream &cin)
int	pflow::whereischar (string str, char c)
bool	pflow::havechar (string str_in, char c)
void	pflow::cleanupstring (string &str)
double	pflow::frac2dbl (string str)

Variables
const int	pflow::BAR_WIDTH = 70

Macro Definition Documentation

_AFLOW_PFLOW_MAIN_CPP_

#define _AFLOW_PFLOW_MAIN_CPP_

Definition at line 11 of file aflow_aconvasp_main.cpp.

_MAXSPECIES_

#define _MAXSPECIES_   10

_NSEGMAX_

#define _NSEGMAX_   50

XRAY_DATA_PLOT_FILE

#define XRAY_DATA_PLOT_FILE   "aflow_xray_data_plot_file.txt"

Definition at line 16875 of file aflow_aconvasp_main.cpp.

XRAY_DATA_PEAKS_FILE

#define XRAY_DATA_PEAKS_FILE   "aflow_xray_data_peaks_file.txt"

Definition at line 16876 of file aflow_aconvasp_main.cpp.

Function Documentation

NearestNeighbor()

double NearestNeighbor ( const xstructure & a )

extern

PflowARGs()

uint PflowARGs	(	vector< string > &	argv,
		vector< string > &	cmds,
		aurostd::xoption &	vpflow )

Definition at line 108 of file aflow_aconvasp_main.cpp.

RequestedAlphabeticLabeling()

bool RequestedAlphabeticLabeling

(

string &

label

)

Definition at line 12612 of file aflow_aconvasp_main.cpp.

AlphabetizePrototypeLabelSpecies() [1/4]

bool AlphabetizePrototypeLabelSpecies	(	deque< string > &	species,
		deque< string > &	species_pp,
		deque< double > &	vvolume,
		deque< double > &	vmass,
		string &	label )

Definition at line 12624 of file aflow_aconvasp_main.cpp.

AlphabetizePrototypeLabelSpecies() [2/4]

bool AlphabetizePrototypeLabelSpecies	(	deque< string > &	species,
		deque< string > &	species_pp,
		string &	label )

Definition at line 12716 of file aflow_aconvasp_main.cpp.

AlphabetizePrototypeLabelSpecies() [3/4]

bool AlphabetizePrototypeLabelSpecies	(	deque< string > &	species,
		deque< double > &	vvolume,
		string &	label )

Definition at line 12728 of file aflow_aconvasp_main.cpp.

AlphabetizePrototypeLabelSpecies() [4/4]

bool AlphabetizePrototypeLabelSpecies	(	deque< string > &	species,
		string &	label )

Definition at line 12740 of file aflow_aconvasp_main.cpp.

AlphabetizePrototypeLabelSpeciesArgv()

string AlphabetizePrototypeLabelSpeciesArgv

(

vector< string > &

argv

)

Definition at line 12756 of file aflow_aconvasp_main.cpp.

AlphabetizePrototypeLabelSpeciesTokens()

string AlphabetizePrototypeLabelSpeciesTokens

(

vector< string > &

tokens

)

Definition at line 12779 of file aflow_aconvasp_main.cpp.

AreAtomsEquivalent() [1/2]

bool AreAtomsEquivalent	(	const deque< _atom > &	atoms1,
		const deque< _atom > &	atoms2,
		bool	oparameter_check,
		bool	poccupation_check )

Definition at line 17352 of file aflow_aconvasp_main.cpp.

AreAtomsEquivalent() [2/2]

bool AreAtomsEquivalent	(	const deque< _atom > &	atoms1,
		const deque< _atom > &	atoms2 )

Definition at line 17393 of file aflow_aconvasp_main.cpp.

AreAtomsOrderEquivalent()

bool AreAtomsOrderEquivalent	(	const deque< _atom > &	atoms1,
		const deque< _atom > &	atoms2 )

Definition at line 17397 of file aflow_aconvasp_main.cpp.

AreAtomsOccupationEquivalent()

bool AreAtomsOccupationEquivalent	(	const deque< _atom > &	atoms1,
		const deque< _atom > &	atoms2 )

Definition at line 17401 of file aflow_aconvasp_main.cpp.

AreAtomsOccupationOrderEquivalent()

bool AreAtomsOccupationOrderEquivalent	(	const deque< _atom > &	atoms1,
		const deque< _atom > &	atoms2 )

Definition at line 17405 of file aflow_aconvasp_main.cpp.

order_parameter_sum()

int order_parameter_sum

(

const xstructure &

str

)

Definition at line 17419 of file aflow_aconvasp_main.cpp.

helpIndividualOption()

void helpIndividualOption

(

vector< string > &

argv

)

Definition at line 17430 of file aflow_aconvasp_main.cpp.