pflow Namespace Reference

Classes
struct	POCCSiteSpecification
class	xoption

Functions
double	GetVol (const xmatrix< double > &lat)
double	GetVol (const aurostd::matrix< double > &lat)
double	GetSignedVol (const xmatrix< double > &lat)
double	GetSignedVol (const aurostd::matrix< double > &lat)
xmatrix< double >	RecipLat (const xmatrix< double > &lat)
aurostd::matrix< double >	RecipLat (const aurostd::matrix< double > &lat)
_atom	SetCpos (const _atom &a, const vector< double > &in_cpos)
_atom	SetFpos (const _atom &a, const vector< double > &in_fpos)
vector< double >	vecF2C (const aurostd::matrix< double > &lat, const vector< double > &vf)
vector< double >	vecC2F (const aurostd::matrix< double > &lat, const vector< double > &vc)
_atom	SetName (const _atom &a, const string &in_name)
_atom	SetType (const _atom &a, const int in_type)
_atom	SetNum (const _atom &a, const int in_num)
aurostd::matrix< double >	GetFpos (const xstructure &str)
aurostd::matrix< double >	GetCpos (const xstructure &str)
xstructure	SetLat (const xstructure &a, const aurostd::matrix< double > &in_lat)
aurostd::matrix< double >	GetLat (const xstructure &a)
double	GetScale (const xstructure &a)
aurostd::matrix< double >	GetScaledLat (const xstructure &a)
xstructure	AddAllAtomPos (const xstructure &a, const aurostd::matrix< double > &in_pos, const int in_coord_flag)
xstructure	SetAllAtomPos (const xstructure &a, const aurostd::matrix< double > &in_pos, const int in_coord_flag)
xstructure	SetAllAtomNames (const xstructure &a, const vector< string > &in_names)
xstructure	SetNamesWereGiven (const xstructure &a, const vector< int > &in_names_were_given)
xstructure	SetOrigin (const xstructure &a, const vector< double > &in_origin)
xstructure	SetOrigin (const xstructure &a, const xvector< double > &in_origin)
bool	VVequal (const vector< double > &a, const vector< double > &b)
bool	VVequal (const vector< int > &a, const vector< int > &b)
bool	VVequal (const deque< double > &a, const deque< double > &b)
bool	VVequal (const deque< int > &a, const deque< int > &b)
vector< double >	SmoothFunc (const vector< double > &func, const double &sigma)
void	VVset (aurostd::matrix< double > &mat, const double &value)
void	VVset (vector< vector< int > > &mat, const int &value)
double	norm (const vector< double > &v)
double	getcos (const vector< double > &a, const vector< double > &b)
vector< double >	Sort_abc_angles (const vector< double > &abc_angles)
void	Vout (const vector< double > &a, ostream &out)
void	Vout (const vector< int > &a, ostream &out)
void	Vout (const vector< string > &a, ostream &out)
void	Mout (const aurostd::matrix< double > &m, ostream &out)
void	Mout (const vector< vector< double > > &m, ostream &out)
vector< double >	SVprod (const double &s, const vector< double > &b)
vector< int >	SVprod (const int &s, const vector< int > &b)
vector< double >	VVsum (const vector< double > &a, const vector< double > &b)
vector< double >	VVsum (const vector< double > &a, const vector< int > &b)
vector< double >	VVdiff (const vector< double > &a, const vector< double > &b)
double	VVprod (const vector< double > &a, const vector< double > &b)
double	VVprod (const vector< double > &a, const vector< int > &b)
aurostd::matrix< double >	MMmult (const aurostd::matrix< double > &a, const aurostd::matrix< double > &b)
vector< double >	MVmult (const aurostd::matrix< double > &A, const vector< double > &v)
vector< double >	VMmult (const vector< double > &v, const aurostd::matrix< double > &A)
vector< double >	VMmult (const vector< int > &v, const aurostd::matrix< double > &A)
vector< double >	VVcross (const vector< double > &a, const vector< double > &b)
double	VVdot (const vector< double > &a, const vector< double > &b)
int	GetNumAtoms (const xstructure &a)
void	SetSpline (const vector< double > &x, const vector< double > &y, const double &yp1, const double &ypn, vector< double > &y2)
void	GetSplineInt (const vector< double > &xa, const vector< double > &ya, vector< double > &y2a, const double &x, double &y)
void	PrintSpline (const vector< double > &x, const vector< double > &y, const int &npts, ostream &outf)
vector< double >	Getabc_angles (const aurostd::matrix< double > &lat)
int	main (vector< string > &argv, vector< string > &cmds)
bool	CheckCommands (vector< string > argv, const vector< string > &cmds)
string	Intro_pflow (string x)
xstructure	ABCCAR (istream &input)
void	ACE (istream &input)
bool	AddSpinToXstructure (xstructure &a, vector< double > &vmag)
bool	AddSpinToXstructure (xstructure &a, vector< xvector< double > > &vmag_noncoll)
void	ProcessAndAddSpinToXstructure (xstructure &a, const string &magmom_info)
string	AFLOWIN (istream &input)
string	POSCAR2AFLOWIN (istream &input, const string &module)
bool	SYMMETRY_GROUPS (_aflags &aflags, istream &input, aurostd::xoption &vpflow, ostream &oss)
void	AGROUP (_aflags &aflags, istream &input)
void	AGROUP2 (istream &input)
void	AGROUP2m (istream &input)
xstructure	ALPHABETIC (istream &input)
string	ALPHACompound (const string &options)
string	ALPHASpecies (const string &options)
void	ANGLES (const string &options, istream &input)
string	ATOMSMAX (const string &options, istream &input)
void	BANDS (const string &options, istream &input)
void	BANDGAP (aurostd::xoption &vpflow, ostream &oss)
void	BANDGAP_DOS (aurostd::xoption &vpflow, ostream &oss)
void	BANDSTRUCTURE (_aflags &aflags)
string	BZDirectionsLATTICE (const string &options)
string	BZDirectionsSTRUCTURE (istream &input, aurostd::xoption &vpflow)
void	CAGES (_aflags &aflags, const string &options, istream &input)
xstructure	CART (istream &input)
void	ChangeSuffix (const string &_operation)
void	CheckIntegritiy ()
string	CHGDIFF (aurostd::xoption vpflow)
bool	CHGDIFF (const string &chgcar1_file, const string &chgcar2_file, const string &output_file, ostream &oss)
void	CHGINT (vector< string > argv)
string	CHGSUM (aurostd::xoption vpflow)
bool	CHGSUM (const string &chgcar_in1, const string &chgcar_in2, ostream &oss)
bool	CHGSUM (string &species_header, const string &chgcar_in1, const string &chgcar_in2, const string &output_file, ostream &oss)
bool	CHGSUM (const string &chgcar_in1, const string &chgcar_in2, const string &output_file, ostream &oss)
bool	CHGSUM (const vector< string > &chgcar_files, ostream &oss)
bool	CHGSUM (const vector< string > &chgcar_files, const string &output_file, ostream &oss)
bool	CHGSUM (string &species_header, const vector< string > &chgcar_files, ostream &oss)
bool	CHGSUM (string &species_header, const vector< string > &chgcar_files, const string &output_file, ostream &oss)
void	CIF (istream &input, aurostd::xoption &vpflow)
void	getCIFOptions (xstructure &a, aurostd::xoption &vpflow)
	Extract command-line options to generate a CIF.
void	CLAT (const string &options)
void	CLEANALL (istream &input)
void	CMPSTR (vector< string > argv)
void	COMPARE (const string &options)
xstructure	CORNERS (istream &input)
xstructure	CPRIM (istream &input)
bool	DATA (istream &input, const aurostd::xoption &vpflow, const string &smode, ostream &oss)
void	DISP (const string &options, istream &input)
void	DIST (const string &options, istream &input)
void	EDOS (vector< string > argv)
void	EFFMASS (vector< string > &argv, ostream &oss)
string	EQUIVALENT (_aflags &aflags, istream &input, aurostd::xoption &vpflow)
void	EWALD (const string &options, istream &input)
string	EXTRACT_xcar (_aflags &aflags, vector< string > argv, string mode, string file)
void	EIGCURV (const string &options, ostream &oss)
bool	PerformFullSymmetry (xstructure &a)
bool	PerformFullSymmetry (xstructure &a, ofstream &FileMESSAGE, const string &directory, _kflags &kflags, bool osswrite, ostream &oss, string format)
bool	PerformFullSymmetry (xstructure &a, ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags, bool osswrite, ostream &oss, string format)
bool	PerformFullSymmetry (xstructure &a, double &tolerance, bool no_scan, bool force_perform, ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags, bool osswrite, ostream &oss, string format)
void	defaultKFlags4SymWrite (_kflags &kflags, bool write)
void	defaultKFlags4SymCalc (_kflags &kflags, bool calc)
bool	CalculateFullSymmetry (istream &input, aurostd::xoption &vpflow, ostream &oss)
bool	CalculateFullSymmetry (_aflags &aflags, _kflags &kflags, xstructure &_a, aurostd::xoption &vpflow, bool osswrite, ostream &oss)
bool	fixEmptyAtomNames (xstructure &xstr, bool force_fix)
string	EXTRACT_Symmetry (_aflags &aflags, vector< string > argv)
void	FGROUP (_aflags &aflags, istream &input)
void	FINDSYM (aurostd::xoption &vpflow, uint mode, istream &input)
bool	FIXBANDS (_aflags &aflags, string opts)
xstructure	FRAC (istream &input)
string	FROZSL_ANALYZE (istream &input)
string	FROZSL_ANALYZE_old (istream &input)
string	FROZSL_INPUT ()
string	FROZSL_OUTPUT ()
string	FROZSL_VASPSETUP (vector< string > argv, int mode)
string	GEOMETRY (istream &input)
bool	GetCollinearMagneticInfo (uint num_atoms, const string &magmom_info, vector< double > &vmag)
bool	GetNonCollinearMagneticInfo (uint num_atoms, const string &magmom_info, vector< xvector< double > > &vmag_noncoll)
void	ATOMIC_ENVIRONMENT (const aurostd::xoption &vpflow)
void	GLASS_FORMING_ABILITY (aurostd::xoption &vpflow)
void	GULP (istream &input)
void	HKL (const string &options, _aflags &aflags, istream &input)
void	HKLSearch (const string &options, _aflags &aflags, istream &input, const string &smode)
bool	setPOCCTOL (xstructure &xstr, const string &pocc_tol_string)
bool	POCC_COMMAND_LINE (aurostd::xoption &vpflow, istream &input, ostream &oss)
string	HNF (vector< string > argv, istream &input, ostream &oss)
string	HNFTOL (vector< string > argv, istream &input, ostream &oss)
xstructure	IDENTICAL (istream &input)
xstructure	INCELL (istream &input)
xstructure	INCOMPACT (istream &input)
void	INTPOL (const string &options)
xstructure	INWS (istream &input)
void	JMOL (const string &options, istream &input)
void	KBAND (vector< string > argv)
void	KPATH (istream &input, bool WWW)
void	KPATH (istream &input, double grid, bool WWW)
xstructure	KPOINTS (const string &options, istream &input, ostream &oss)
xstructure	KPOINTS_DELTA (aurostd::xoption &vpflow, istream &input, ostream &oss)
void	JOINSTRLIST (vector< string > argv)
xstructure	LATTICEREDUCTION (istream &input)
string	LATTICE_TYPE (istream &input, aurostd::xoption &vpflow)
string	LATTICE_LATTICE_TYPE (istream &input, aurostd::xoption &vpflow)
string	listPrototypeLabels (aurostd::xoption &vpflow)
string	arity_string (uint arity, bool capital, bool plural)
bool	loadEntries (vector< string > &velements, vector< vector< vector< aflowlib::_aflowlib_entry > > > &entries, ostream &oss)
bool	loadEntries (vector< string > &velements, vector< vector< vector< aflowlib::_aflowlib_entry > > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadEntries (vector< string > &velements, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &entries, ostream &oss)
bool	loadEntries (vector< string > &velements, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadEntries (aurostd::xoption &vpflow, vector< string > &velements, vector< vector< vector< aflowlib::_aflowlib_entry > > > &entries, ostream &oss)
bool	loadEntries (aurostd::xoption &vpflow, vector< string > &velements, vector< vector< vector< aflowlib::_aflowlib_entry > > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadEntries (aurostd::xoption &vpflow, vector< string > &velements, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &entries, ostream &oss)
bool	loadEntries (aurostd::xoption &vpflow, vector< string > &velements, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadEntries (vector< string > &velements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	loadEntries (vector< string > &velements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadEntries (vector< string > &velements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	loadEntries (vector< string > &velements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadEntries (aurostd::xoption &vpflow, vector< string > &velements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	loadEntries (aurostd::xoption &vpflow, vector< string > &velements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadEntries (aurostd::xoption &vpflow, vector< string > &velements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	loadEntries (aurostd::xoption &vpflow, vector< string > &velements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadEntries (vector< string > &velements, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	loadEntries (vector< string > &velements, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadEntries (vector< string > &velements, string server, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	loadEntries (vector< string > &velements, string server, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadEntries (aurostd::xoption &vpflow, vector< string > &velements, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	loadEntries (aurostd::xoption &vpflow, vector< string > &velements, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadEntries (aurostd::xoption &vpflow, vector< string > &velements, string server, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	loadEntries (aurostd::xoption &vpflow, vector< string > &velements, string server, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadFromCommon (aurostd::xoption &vpflow)
bool	loadAndMergeLIBX (string combination, string LIB, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &naries, ostream &oss)
bool	loadAndMergeLIBX (string _combination, string LIB, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &naries, ofstream &FileMESSAGE, ostream &oss)
bool	loadAndMergeLIBX (vector< string > &combination, string LIB, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &naries, ostream &oss)
bool	loadAndMergeLIBX (vector< string > &combination, string LIB, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &naries, ofstream &FileMESSAGE, ostream &oss)
bool	loadAndMergeLIBX (aurostd::xoption &vpflow, string combination, string LIB, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &naries, ostream &oss)
bool	loadAndMergeLIBX (aurostd::xoption &vpflow, string _combination, string LIB, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &naries, ofstream &FileMESSAGE, ostream &oss)
bool	loadAndMergeLIBX (aurostd::xoption &vpflow, vector< string > &combination, string LIB, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &naries, ostream &oss)
bool	loadAndMergeLIBX (aurostd::xoption &vpflow, vector< string > &combination, string LIB, string server, vector< vector< vector< aflowlib::_aflowlib_entry > > > &naries, ofstream &FileMESSAGE, ostream &oss)
uint	SubLayersRestAPILS (const string &url, vector< string > &vsuburl)
bool	loadLIBX (string LIB, string elements, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	loadLIBX (string LIB, string elements, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadLIBX (string LIB, string elements, string server, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	loadLIBX (string LIB, string elements, string server, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadLIBX (aurostd::xoption &vpflow, string LIB, string elements, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	loadLIBX (aurostd::xoption &vpflow, string LIB, string elements, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadLIBX (aurostd::xoption &vpflow, string LIB, string elements, string server, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	loadLIBX (aurostd::xoption &vpflow, string LIB, string elements, string server, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadLIBX (string LIB, vector< string > &velements, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	loadLIBX (string LIB, vector< string > &velements, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadLIBX (string LIB, vector< string > &velements, string server, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	loadLIBX (string LIB, vector< string > &velements, string server, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadLIBX (aurostd::xoption &vpflow, string LIB, vector< string > &velements, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	loadLIBX (aurostd::xoption &vpflow, string LIB, vector< string > &velements, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadLIBX (aurostd::xoption &vpflow, string LIB, vector< string > &velements, string server, vector< aflowlib::_aflowlib_entry > &entries, ostream &oss)
bool	loadLIBX (aurostd::xoption &vpflow, string LIB, vector< string > &velements, string server, vector< aflowlib::_aflowlib_entry > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadLIBX (string LIB, string elements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	loadLIBX (string LIB, string elements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadLIBX (string LIB, string elements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	loadLIBX (string LIB, string elements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadLIBX (aurostd::xoption &vpflow, string LIB, string elements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	loadLIBX (aurostd::xoption &vpflow, string LIB, string elements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadLIBX (aurostd::xoption &vpflow, string LIB, string elements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	loadLIBX (aurostd::xoption &vpflow, string LIB, string elements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadLIBX (string LIB, vector< string > &velements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	loadLIBX (string LIB, vector< string > &velements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadLIBX (string LIB, vector< string > &velements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	loadLIBX (string LIB, vector< string > &velements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadLIBX (aurostd::xoption &vpflow, string LIB, vector< string > &velements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	loadLIBX (aurostd::xoption &vpflow, string LIB, vector< string > &velements, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
bool	loadLIBX (aurostd::xoption &vpflow, string LIB, vector< string > &velements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ostream &oss)
bool	loadLIBX (aurostd::xoption &vpflow, string LIB, vector< string > &velements, string server, vector< vector< aflowlib::_aflowlib_entry > > &entries, ofstream &FileMESSAGE, ostream &oss)
vector< vector< string > >	elementalCombinations (const vector< string > &velements, uint nary)
bool	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	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	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	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	compoundsBelong (const vector< string > &velements2check, const vector< string > &input_velements, ostream &oss, bool sort_elements)
bool	compoundsBelong (const vector< string > &velements2check, const vector< string > &input_velements, ofstream &FileMESSAGE, ostream &oss, bool sort_elements)
bool	loadXstructures (aflowlib::_aflowlib_entry &entry, ostream &oss, bool relaxed_only, string path, bool is_url_path)
bool	loadXstructures (aflowlib::_aflowlib_entry &entry, ofstream &FileMESSAGE, ostream &oss, bool relaxed_only, string path, bool is_url_path)
bool	loadXstructures (aflowlib::_aflowlib_entry &entry, vector< string > &structure_files, ofstream &FileMESSAGE, ostream &oss, bool relaxed_only, string path, bool is_url_path)
bool	loadXstructureLibEntry (const aflowlib::_aflowlib_entry &entry, xstructure &new_structure)
	load a xstructure directly from a AFLOW lib entry
void	defaultLoadEntriesFlags (aurostd::xoption &vpflow, ostream &oss, string input, bool entry_output, bool silent)
void	defaultLoadEntriesFlags (aurostd::xoption &vpflow, ofstream &FileMESSAGE, ostream &oss, string input, bool entry_output, bool silent)
bool	prototypeMatch (string proto_database, string proto_search)
void	updateProgressBar (unsigned long long int current, unsigned long long int end, ostream &oss)
void	logger (const string &filename, const string &function_name, stringstream &message, const char &type, ostream &oss, bool silent, const string &message_metadata)
void	logger (const string &filename, const string &function_name, stringstream &message, ostream &oss, const char &type, bool silent, const string &message_metadata)
void	logger (const string &filename, const string &function_name, stringstream &message, ofstream &FileMESSAGE, ostream &oss, const char &type, bool silent, const string &message_metadata)
void	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	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	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	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	logger (const string &filename, const string &function_name, const string &_message, const char &type, ostream &oss, bool silent, const string &message_metadata)
void	logger (const string &filename, const string &function_name, const string &_message, ostream &oss, const char &type, bool silent, const string &message_metadata)
void	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	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	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	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	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	LTCELL (const string &options, istream &input)
void	MagneticParameters (string _directory, ostream &oss)
void	MAKESTRLIST (vector< string > argv)
xstructure	MINKOWSKIBASISREDUCTION (istream &input)
string	MISCIBILITY (vector< string > argv)
void	MOM (istream &input)
void	MSI (istream &input)
uint	NATOMS (istream &input)
string	NBONDXX (istream &input, bool aflowlib_legacy_format)
string	NBONDXX (const xstructure &a, bool aflowlib_legacy_format)
double	NNDIST (istream &input)
uint	NSPECIES (istream &input)
xstructure	NAMES (vector< string > argv, istream &input)
xstructure	NANOPARTICLE (istream &input, const xvector< double > &iparams)
void	NDATA (istream &input)
xstructure	NIGGLI (istream &input)
xstructure	NOORDERPARAMETER (istream &input)
xstructure	NOSD (istream &input)
xstructure	NUMNAMES (vector< string > argv, istream &input)
void	PDB (istream &input)
void	PDOS (vector< string > argv)
string	PEARSON_SYMBOL (istream &input)
string	PEARSON_SYMBOL (istream &input, const aurostd::xoption &vpflow)
void	PLANEDENS (vector< string > argv)
string	PLATON (const string &options, istream &input)
void	POCC (vector< string > argv)
void	RENDER (istream &input, const fs::path &output)
	allow to render any structure from the command line
xstructure	POSCAR (istream &input)
void	POSCAR2WYCKOFF (istream &input)
void	PGROUP (_aflags &aflags, istream &input)
void	PGROUPK (_aflags &aflags, istream &input)
void	PGROUPXTAL (_aflags &aflags, istream &input)
xstructure	PRIM (istream &input, uint mode)
bool	PROTO_PARSE_INPUT (const vector< string > &params, vector< vector< string > > &vvstr, vector< vector< double > > &vvnum, bool ignore_label, bool reverse)
bool	PROTO_TEST_INPUT (const vector< vector< string > > &vvstr, const vector< vector< double > > &vvnum, uint &nspeciesHTQC, bool patch_nspecies)
bool	sortPOCCSites (const string &p1, const string &p2)
bool	sortPOCCOccs (const string &occ1, const string &occ2)
bool	FIX_PRECISION_POCC (const string &occ, string &new_occ)
vector< POCCSiteSpecification >	poccString2POCCSiteSpecification (const xstructure &xstr, const vector< string > pocc_sites)
bool	sortPOCCSiteSpecifications (const POCCSiteSpecification &p1, const POCCSiteSpecification &p2)
void	FIX_POCC_PARAMS (const xstructure &xstr, string &pocc_params)
bool	checkAnionSublattice (const xstructure &xstr)
bool	convertXStr2POCC (xstructure &xstr, const string &pocc_params, const vector< string > &_vspecies, const vector< double > &vvolumes)
bool	POccInputs2Xstr (const string &pocc_input, aurostd::xoption &pocc_settings, xstructure &xstr, ostream &oss)
bool	POccInputs2Xstr (const string &pocc_input, aurostd::xoption &pocc_settings, xstructure &xstr, ofstream &FileMESSAGE, ostream &oss)
xstructure	PROTO_LIBRARIES (aurostd::xoption vpflow)
bool	PROTO_AFLOW (aurostd::xoption vpflow, bool flag_REVERSE)
vector< string >	GENERATE_CERAMICS (const vector< string > &_vnonmetals, const vector< string > &_vmetals, uint metal_arity)
vector< string >	GENERATE_CERAMICS (const aurostd::xoption &vpflow)
string	GENERATE_CERAMICS_PRINT (const aurostd::xoption &vpflow)
bool	PSEUDOPOTENTIALS_CHECK (const aurostd::xoption &vpflow, const string &file, ostream &oss)
void	PYTHON_MODULES (const string &modules, ostream &oss)
void	PYTHON_MODULES (const string &modules, ofstream &FileMESSAGE, ostream &oss)
void	PYTHON_MODULES (const vector< string > &vmodules_in, ostream &oss)
void	PYTHON_MODULES (const vector< string > &vmodules_in, ofstream &FileMESSAGE, ostream &oss)
void	STATDIEL (vector< string > &argv)
bool	QMVASP (aurostd::xoption &vpflow)
void	RAYTRACE (vector< string > argv)
void	RASMOL (const string &options, istream &input)
void	RSM (vector< string > argv, istream &input)
void	RBANAL (vector< string > argv)
void	RBDIST (vector< string > argv)
void	RDF (const string &options, istream &input, bool raw_counts)
void	RDFCMP (const string &options)
xstructure	RMATOM (istream &input, const int &iatom)
xstructure	RMCOPIES (istream &input)
xstructure	SCALE (const string &options, istream &input)
xstructure	INFLATE_LATTICE (const string &options, istream &input)
xstructure	INFLATE_VOLUME (const string &options, istream &input)
xstructure	SD (vector< string > argv, istream &input)
xstructure	SETCM (istream &input, const xvector< double > &newcm)
xstructure	SETORIGIN (istream &input, const xvector< double > &neworigin)
xstructure	SETORIGIN (istream &input, const int &natom)
void	SEWALD (vector< string > argv, istream &input)
string	SG (aurostd::xoption &vpflow, istream &input, string mode, string print)
void	SHELL (const string &options, istream &input)
xstructure	SHIFT (const string &options, istream &input)
void	SG (istream &input)
void	SGROUP (_aflags &aflags, istream &input, double radius)
string	SPECIES (istream &input)
void	SPLINE (vector< string > argv)
void	SUMPDOS (vector< string > argv)
xstructure	SUPERCELL (const string &options, istream &input)
void	SUPERCELLSTRLIST (const string &options)
xstructure	xstrSWAP (vector< string > argv, istream &input)
xstructure	VOLUME (const string &options, istream &input)
string	WyckoffPositions (aurostd::xoption &vpflow, istream &input)
xstructure	WYCKOFF (vector< string > argv, istream &input)
void	XRAY (const string &options, istream &input)
void	XRAY_PEAKS (const aurostd::xoption &vpflow, istream &input)
void	READ_XRAY_DATA (const string &filename, vector< double > &v_twotheta, vector< double > &v_intensity)
void	PRINT_XRAY_DATA_PLOT (const aurostd::xoption &vpflow, istream &input)
void	PRINT_XRAY_DATA_PLOT (const aurostd::xoption &vpflow, const xstructure &str)
void	PRINT_XRAY_DATA_PLOT (istream &input, double lambda, const string &directory)
void	PRINT_XRAY_DATA_PLOT (const xstructure &str, double lambda, const string &directory)
void	PRINT_XRAY_DATA_PLOT (const aurostd::xoption &vpflow, const string &directory)
void	PRINT_XRAY_DATA_PLOT (const string &filename, const string &directory)
void	PRINT_XRAY_DATA_PLOT (const vector< double > &v_twotheta, const vector< double > &v_intensity, const string &_directory)
void	PLOT_XRAY (const aurostd::xoption &vpflow, istream &input)
void	PLOT_XRAY (const aurostd::xoption &vpflow, const xstructure &str)
void	PLOT_XRAY (istream &input, double lambda, const string &directory, bool keep_gp, bool force_generic_title)
void	PLOT_XRAY (const xstructure &str, double lambda, const string &directory, bool keep_gp, bool force_generic_title)
void	PLOT_XRAY (const aurostd::xoption &vpflow, const string &title, const string &directory, bool keep_gp)
void	PLOT_XRAY (const string &filename, const string &title, const string &directory, bool keep_gp)
void	PLOT_XRAY (const vector< double > &v_twotheta, const vector< double > &v_intensity, const string &_title, const string &_directory, bool keep_gp)
void	XYZ (const string &options, istream &input)
void	XYZINSPHERE (istream &input, double radius)
void	XYZWS (istream &input)
void	ZVAL (const string &options)
double	GetAtomicPlaneDist (const string &options, istream &cin)
int	whereischar (string str, char c)
bool	havechar (string str_in, char c)
void	cleanupstring (string &str)
double	frac2dbl (string str)

Variables
const int	BAR_WIDTH = 70

Function Documentation

GetVol() [1/2]

double pflow::GetVol

(

const xmatrix< double > &

lat

)

Definition at line 263 of file aflow_aconvasp.cpp.

GetVol() [2/2]

double pflow::GetVol

(

const aurostd::matrix< double > &

lat

)

Definition at line 266 of file aflow_aconvasp.cpp.

GetSignedVol() [1/2]

double pflow::GetSignedVol

(

const xmatrix< double > &

lat

)

Definition at line 276 of file aflow_aconvasp.cpp.

GetSignedVol() [2/2]

double pflow::GetSignedVol

(

const aurostd::matrix< double > &

lat

)

Definition at line 283 of file aflow_aconvasp.cpp.

RecipLat() [1/2]

xmatrix< double > pflow::RecipLat

(

const xmatrix< double > &

lat

)

Definition at line 292 of file aflow_aconvasp.cpp.

RecipLat() [2/2]

aurostd::matrix< double > pflow::RecipLat

(

const aurostd::matrix< double > &

lat

)

Definition at line 318 of file aflow_aconvasp.cpp.

SetCpos()

_atom pflow::SetCpos	(	const _atom &	a,
		const vector< double > &	in_cpos )

Definition at line 332 of file aflow_aconvasp.cpp.

SetFpos()

_atom pflow::SetFpos	(	const _atom &	a,
		const vector< double > &	in_fpos )

Definition at line 347 of file aflow_aconvasp.cpp.

vecF2C()

vector< double > pflow::vecF2C	(	const aurostd::matrix< double > &	lat,
		const vector< double > &	vf )

Definition at line 363 of file aflow_aconvasp.cpp.

vecC2F()

vector< double > pflow::vecC2F	(	const aurostd::matrix< double > &	lat,
		const vector< double > &	vc )

Definition at line 379 of file aflow_aconvasp.cpp.

SetName()

_atom pflow::SetName	(	const _atom &	a,
		const string &	in_name )

Definition at line 390 of file aflow_aconvasp.cpp.

SetType()

_atom pflow::SetType	(	const _atom &	a,
		const int	in_type )

Definition at line 402 of file aflow_aconvasp.cpp.

SetNum()

_atom pflow::SetNum	(	const _atom &	a,
		const int	in_num )

Definition at line 414 of file aflow_aconvasp.cpp.

GetFpos()

aurostd::matrix< double > pflow::GetFpos

(

const xstructure &

str

)

Definition at line 426 of file aflow_aconvasp.cpp.

GetCpos()

aurostd::matrix< double > pflow::GetCpos

(

const xstructure &

str

)

Definition at line 443 of file aflow_aconvasp.cpp.

SetLat()

xstructure pflow::SetLat	(	const xstructure &	a,
		const aurostd::matrix< double > &	in_lat )

Definition at line 465 of file aflow_aconvasp.cpp.

GetLat()

aurostd::matrix< double > pflow::GetLat

(

const xstructure &

a

)

Definition at line 479 of file aflow_aconvasp.cpp.

GetScale()

double pflow::GetScale

(

const xstructure &

a

)

Definition at line 488 of file aflow_aconvasp.cpp.

GetScaledLat()

aurostd::matrix< double > pflow::GetScaledLat

(

const xstructure &

a

)

Definition at line 497 of file aflow_aconvasp.cpp.

AddAllAtomPos()

xstructure pflow::AddAllAtomPos	(	const xstructure &	a,
		const aurostd::matrix< double > &	in_pos,
		const int	in_coord_flag )

Definition at line 512 of file aflow_aconvasp.cpp.

SetAllAtomPos()

xstructure pflow::SetAllAtomPos	(	const xstructure &	a,
		const aurostd::matrix< double > &	in_pos,
		const int	in_coord_flag )

Definition at line 547 of file aflow_aconvasp.cpp.

SetAllAtomNames()

xstructure pflow::SetAllAtomNames	(	const xstructure &	a,
		const vector< string > &	in_names )

Definition at line 582 of file aflow_aconvasp.cpp.

SetNamesWereGiven()

xstructure pflow::SetNamesWereGiven	(	const xstructure &	a,
		const vector< int > &	in_names_were_given )

Definition at line 618 of file aflow_aconvasp.cpp.

SetOrigin() [1/2]

xstructure pflow::SetOrigin	(	const xstructure &	a,
		const vector< double > &	in_origin )

Definition at line 645 of file aflow_aconvasp.cpp.

SetOrigin() [2/2]

xstructure pflow::SetOrigin	(	const xstructure &	a,
		const xvector< double > &	in_origin )

Definition at line 652 of file aflow_aconvasp.cpp.

VVequal() [1/4]

bool pflow::VVequal	(	const vector< double > &	a,
		const vector< double > &	b )

Definition at line 667 of file aflow_aconvasp.cpp.

VVequal() [2/4]

bool pflow::VVequal	(	const vector< int > &	a,
		const vector< int > &	b )

Definition at line 677 of file aflow_aconvasp.cpp.

VVequal() [3/4]

bool pflow::VVequal	(	const deque< double > &	a,
		const deque< double > &	b )

Definition at line 688 of file aflow_aconvasp.cpp.

VVequal() [4/4]

bool pflow::VVequal	(	const deque< int > &	a,
		const deque< int > &	b )

Definition at line 698 of file aflow_aconvasp.cpp.

SmoothFunc()

vector< double > pflow::SmoothFunc	(	const vector< double > &	func,
		const double &	sigma )

Definition at line 719 of file aflow_aconvasp.cpp.

VVset() [1/2]

void pflow::VVset	(	aurostd::matrix< double > &	mat,
		const double &	value )

Definition at line 782 of file aflow_aconvasp.cpp.

VVset() [2/2]

void pflow::VVset	(	vector< vector< int > > &	mat,
		const int &	value )

Definition at line 789 of file aflow_aconvasp.cpp.

norm()

double pflow::norm

(

const vector< double > &

v

)

Definition at line 805 of file aflow_aconvasp.cpp.

getcos()

double pflow::getcos	(	const vector< double > &	a,
		const vector< double > &	b )

Definition at line 824 of file aflow_aconvasp.cpp.

Sort_abc_angles()

vector< double > pflow::Sort_abc_angles

(

const vector< double > &

abc_angles

)

Definition at line 885 of file aflow_aconvasp.cpp.

Vout() [1/3]

void pflow::Vout	(	const vector< double > &	a,
		ostream &	out )

Definition at line 922 of file aflow_aconvasp.cpp.

Vout() [2/3]

void pflow::Vout	(	const vector< int > &	a,
		ostream &	out )

Definition at line 928 of file aflow_aconvasp.cpp.

Vout() [3/3]

void pflow::Vout	(	const vector< string > &	a,
		ostream &	out )

Definition at line 934 of file aflow_aconvasp.cpp.

Mout() [1/2]

void pflow::Mout	(	const aurostd::matrix< double > &	m,
		ostream &	out )

Definition at line 948 of file aflow_aconvasp.cpp.

Mout() [2/2]

void pflow::Mout	(	const vector< vector< double > > &	m,
		ostream &	out )

Definition at line 956 of file aflow_aconvasp.cpp.

SVprod() [1/2]

vector< double > pflow::SVprod	(	const double &	s,
		const vector< double > &	b )

Definition at line 971 of file aflow_aconvasp.cpp.

SVprod() [2/2]

vector< int > pflow::SVprod	(	const int &	s,
		const vector< int > &	b )

Definition at line 979 of file aflow_aconvasp.cpp.

VVsum() [1/2]

vector< double > pflow::VVsum	(	const vector< double > &	a,
		const vector< double > &	b )

Definition at line 994 of file aflow_aconvasp.cpp.

VVsum() [2/2]

vector< double > pflow::VVsum	(	const vector< double > &	a,
		const vector< int > &	b )

Definition at line 1002 of file aflow_aconvasp.cpp.

VVdiff()

vector< double > pflow::VVdiff	(	const vector< double > &	a,
		const vector< double > &	b )

Definition at line 1017 of file aflow_aconvasp.cpp.

VVprod() [1/2]

double pflow::VVprod	(	const vector< double > &	a,
		const vector< double > &	b )

Definition at line 1033 of file aflow_aconvasp.cpp.

VVprod() [2/2]

double pflow::VVprod	(	const vector< double > &	a,
		const vector< int > &	b )

Definition at line 1041 of file aflow_aconvasp.cpp.

MMmult()

aurostd::matrix< double > pflow::MMmult	(	const aurostd::matrix< double > &	a,
		const aurostd::matrix< double > &	b )

Definition at line 1058 of file aflow_aconvasp.cpp.

MVmult()

vector< double > pflow::MVmult	(	const aurostd::matrix< double > &	A,
		const vector< double > &	v )

Definition at line 1083 of file aflow_aconvasp.cpp.

VMmult() [1/2]

vector< double > pflow::VMmult	(	const vector< double > &	v,
		const aurostd::matrix< double > &	A )

Definition at line 1105 of file aflow_aconvasp.cpp.

VMmult() [2/2]

vector< double > pflow::VMmult	(	const vector< int > &	v,
		const aurostd::matrix< double > &	A )

Definition at line 1118 of file aflow_aconvasp.cpp.

VVcross()

vector< double > pflow::VVcross	(	const vector< double > &	a,
		const vector< double > &	b )

Definition at line 1139 of file aflow_aconvasp.cpp.

VVdot()

double pflow::VVdot	(	const vector< double > &	a,
		const vector< double > &	b )

Definition at line 1157 of file aflow_aconvasp.cpp.

GetNumAtoms()

int pflow::GetNumAtoms

(

const xstructure &

a

)

Definition at line 1172 of file aflow_aconvasp.cpp.

SetSpline()

void pflow::SetSpline	(	const vector< double > &	x,
		const vector< double > &	y,
		const double &	yp1,
		const double &	ypn,
		vector< double > &	y2 )

Definition at line 1184 of file aflow_aconvasp.cpp.

GetSplineInt()

void pflow::GetSplineInt	(	const vector< double > &	xa,
		const vector< double > &	ya,
		vector< double > &	y2a,
		const double &	x,
		double &	y )

Definition at line 1230 of file aflow_aconvasp.cpp.

PrintSpline()

void pflow::PrintSpline	(	const vector< double > &	x,
		const vector< double > &	y,
		const int &	npts,
		ostream &	outf )

Definition at line 1265 of file aflow_aconvasp.cpp.

Getabc_angles()

vector< double > pflow::Getabc_angles

(

const aurostd::matrix< double > &

lat

)

Definition at line 846 of file aflow_aconvasp.cpp.

main()

int pflow::main	(	vector< string > &	argv,
		vector< string > &	cmds )

Definition at line 1738 of file aflow_aconvasp_main.cpp.

CheckCommands()

bool pflow::CheckCommands	(	vector< string >	argv,
		const vector< string > &	cmds )

Definition at line 3233 of file aflow_aconvasp_main.cpp.

Intro_pflow()

string pflow::Intro_pflow

(

string

x

)

Definition at line 3272 of file aflow_aconvasp_main.cpp.

ABCCAR()

xstructure pflow::ABCCAR

(

istream &

input

)

Definition at line 3814 of file aflow_aconvasp_main.cpp.

ACE()

void pflow::ACE

(

istream &

input

)

Definition at line 3825 of file aflow_aconvasp_main.cpp.

AddSpinToXstructure() [1/2]

bool pflow::AddSpinToXstructure	(	xstructure &	a,
		vector< double > &	vmag )

Definition at line 3837 of file aflow_aconvasp_main.cpp.

AddSpinToXstructure() [2/2]

bool pflow::AddSpinToXstructure	(	xstructure &	a,
		vector< xvector< double > > &	vmag_noncoll )

Definition at line 3861 of file aflow_aconvasp_main.cpp.

ProcessAndAddSpinToXstructure()

void pflow::ProcessAndAddSpinToXstructure	(	xstructure &	a,
		const string &	magmom_info )

Definition at line 3885 of file aflow_aconvasp_main.cpp.

AFLOWIN()

string pflow::AFLOWIN

(

istream &

input

)

Definition at line 3943 of file aflow_aconvasp_main.cpp.

POSCAR2AFLOWIN()

string pflow::POSCAR2AFLOWIN	(	istream &	input,
		const string &	module )

Definition at line 3959 of file aflow_aconvasp_main.cpp.

SYMMETRY_GROUPS()

bool pflow::SYMMETRY_GROUPS	(	_aflags &	aflags,
		istream &	input,
		aurostd::xoption &	vpflow,
		ostream &	oss )

Definition at line 3985 of file aflow_aconvasp_main.cpp.

AGROUP()

void pflow::AGROUP	(	_aflags &	aflags,
		istream &	input )

Definition at line 4438 of file aflow_aconvasp_main.cpp.

AGROUP2()

void pflow::AGROUP2

(

istream &

input

)

Definition at line 4468 of file aflow_aconvasp_main.cpp.

AGROUP2m()

void pflow::AGROUP2m

(

istream &

input

)

Definition at line 4481 of file aflow_aconvasp_main.cpp.

ALPHABETIC()

xstructure pflow::ALPHABETIC

(

istream &

input

)

Definition at line 4494 of file aflow_aconvasp_main.cpp.

ALPHACompound()

string pflow::ALPHACompound

(

const string &

options

)

Definition at line 4506 of file aflow_aconvasp_main.cpp.

ALPHASpecies()

string pflow::ALPHASpecies

(

const string &

options

)

Definition at line 4536 of file aflow_aconvasp_main.cpp.

ANGLES()

void pflow::ANGLES	(	const string &	options,
		istream &	input )

Definition at line 4566 of file aflow_aconvasp_main.cpp.

ATOMSMAX()

string pflow::ATOMSMAX	(	const string &	options,
		istream &	input )

Definition at line 4595 of file aflow_aconvasp_main.cpp.

BANDS()

void pflow::BANDS	(	const string &	options,
		istream &	input )

Definition at line 4630 of file aflow_aconvasp_main.cpp.

BANDGAP()

void pflow::BANDGAP	(	aurostd::xoption &	vpflow,
		ostream &	oss )

Definition at line 4663 of file aflow_aconvasp_main.cpp.

BANDGAP_DOS()

void pflow::BANDGAP_DOS	(	aurostd::xoption &	vpflow,
		ostream &	oss )

Definition at line 4683 of file aflow_aconvasp_main.cpp.

BANDSTRUCTURE()

void pflow::BANDSTRUCTURE

(

_aflags &

aflags

)

Definition at line 4706 of file aflow_aconvasp_main.cpp.

BZDirectionsLATTICE()

string pflow::BZDirectionsLATTICE

(

const string &

options

)

Definition at line 4733 of file aflow_aconvasp_main.cpp.

BZDirectionsSTRUCTURE()

string pflow::BZDirectionsSTRUCTURE	(	istream &	input,
		aurostd::xoption &	vpflow )

Definition at line 4800 of file aflow_aconvasp_main.cpp.

CAGES()

void pflow::CAGES	(	_aflags &	aflags,
		const string &	options,
		istream &	input )

Definition at line 4838 of file aflow_aconvasp_main.cpp.

CART()

xstructure pflow::CART

(

istream &

input

)

Definition at line 4873 of file aflow_aconvasp_main.cpp.

ChangeSuffix()

void pflow::ChangeSuffix

(

const string &

_operation

)

Definition at line 4885 of file aflow_aconvasp_main.cpp.

CheckIntegritiy()

void pflow::CheckIntegritiy

(

)

Definition at line 4985 of file aflow_aconvasp_main.cpp.

CHGDIFF() [1/2]

string pflow::CHGDIFF

(

aurostd::xoption

vpflow

)

Definition at line 5685 of file aflow_aconvasp_main.cpp.

CHGDIFF() [2/2]

bool pflow::CHGDIFF	(	const string &	chgcar1_file,
		const string &	chgcar2_file,
		const string &	output_file,
		ostream &	oss )

Definition at line 5758 of file aflow_aconvasp_main.cpp.

CHGINT()

void pflow::CHGINT

(

vector< string >

argv

)

Definition at line 5901 of file aflow_aconvasp_main.cpp.

CHGSUM() [1/8]

string pflow::CHGSUM

(

aurostd::xoption

vpflow

)

Definition at line 5923 of file aflow_aconvasp_main.cpp.

CHGSUM() [2/8]

bool pflow::CHGSUM	(	const string &	chgcar_in1,
		const string &	chgcar_in2,
		ostream &	oss )

Definition at line 6000 of file aflow_aconvasp_main.cpp.

CHGSUM() [3/8]

bool pflow::CHGSUM	(	string &	species_header,
		const string &	chgcar_in1,
		const string &	chgcar_in2,
		const string &	output_file,
		ostream &	oss )

Definition at line 6011 of file aflow_aconvasp_main.cpp.

CHGSUM() [4/8]

bool pflow::CHGSUM	(	const string &	chgcar_in1,
		const string &	chgcar_in2,
		const string &	output_file,
		ostream &	oss )

Definition at line 6024 of file aflow_aconvasp_main.cpp.

CHGSUM() [5/8]

bool pflow::CHGSUM	(	const vector< string > &	chgcar_files,
		ostream &	oss )

Definition at line 6035 of file aflow_aconvasp_main.cpp.

CHGSUM() [6/8]

bool pflow::CHGSUM	(	const vector< string > &	chgcar_files,
		const string &	output_file,
		ostream &	oss )

Definition at line 6046 of file aflow_aconvasp_main.cpp.

CHGSUM() [7/8]

bool pflow::CHGSUM	(	string &	species_header,
		const vector< string > &	chgcar_files,
		ostream &	oss )

Definition at line 6057 of file aflow_aconvasp_main.cpp.

CHGSUM() [8/8]

bool pflow::CHGSUM	(	string &	species_header,
		const vector< string > &	chgcar_files,
		const string &	output_file,
		ostream &	oss )

Definition at line 6068 of file aflow_aconvasp_main.cpp.

CIF()

void pflow::CIF	(	istream &	input,
		aurostd::xoption &	vpflow )

Definition at line 6226 of file aflow_aconvasp_main.cpp.

getCIFOptions()

void pflow::getCIFOptions	(	xstructure &	a,
		aurostd::xoption &	vpflow )

Extract command-line options to generate a CIF.

Parameters

a	Object containing crystal structure information
vpflow	Object containing command line options

Definition at line 6264 of file aflow_aconvasp_main.cpp.

CLAT()

void pflow::CLAT

(

const string &

options

)

Definition at line 6287 of file aflow_aconvasp_main.cpp.

CLEANALL()

void pflow::CLEANALL

(

istream &

input

)

Definition at line 6328 of file aflow_aconvasp_main.cpp.

CMPSTR()

void pflow::CMPSTR

(

vector< string >

argv

)

Definition at line 6341 of file aflow_aconvasp_main.cpp.

COMPARE()

void pflow::COMPARE

(

const string &

options

)

Definition at line 6359 of file aflow_aconvasp_main.cpp.

CORNERS()

xstructure pflow::CORNERS

(

istream &

input

)

Definition at line 6397 of file aflow_aconvasp_main.cpp.

CPRIM()

xstructure pflow::CPRIM

(

istream &

input

)

Definition at line 6409 of file aflow_aconvasp_main.cpp.

DATA()

bool pflow::DATA	(	istream &	input,
		const aurostd::xoption &	vpflow,
		const string &	smode,
		ostream &	oss )

Definition at line 6439 of file aflow_aconvasp_main.cpp.

DISP()

void pflow::DISP	(	const string &	options,
		istream &	input )

Definition at line 6557 of file aflow_aconvasp_main.cpp.

DIST()

void pflow::DIST	(	const string &	options,
		istream &	input )

Definition at line 6584 of file aflow_aconvasp_main.cpp.

EDOS()

void pflow::EDOS

(

vector< string >

argv

)

Definition at line 6629 of file aflow_aconvasp_main.cpp.

EFFMASS()

void pflow::EFFMASS	(	vector< string > &	argv,
		ostream &	oss )

Definition at line 6869 of file aflow_aconvasp_main.cpp.

EQUIVALENT()

string pflow::EQUIVALENT	(	_aflags &	aflags,
		istream &	input,
		aurostd::xoption &	vpflow )

Definition at line 6888 of file aflow_aconvasp_main.cpp.

EWALD()

void pflow::EWALD	(	const string &	options,
		istream &	input )

Definition at line 6992 of file aflow_aconvasp_main.cpp.

EXTRACT_xcar()

string pflow::EXTRACT_xcar	(	_aflags &	aflags,
		vector< string >	argv,
		string	mode,
		string	file )

Definition at line 7028 of file aflow_aconvasp_main.cpp.

EIGCURV()

void pflow::EIGCURV	(	const string &	options,
		ostream &	oss )

Definition at line 7090 of file aflow_aconvasp_main.cpp.

PerformFullSymmetry() [1/4]

bool pflow::PerformFullSymmetry

(

xstructure &

a

)

Definition at line 7117 of file aflow_aconvasp_main.cpp.

PerformFullSymmetry() [2/4]

bool pflow::PerformFullSymmetry	(	xstructure &	a,
		ofstream &	FileMESSAGE,
		const string &	directory,
		_kflags &	kflags,
		bool	osswrite,
		ostream &	oss,
		string	format )

Definition at line 7139 of file aflow_aconvasp_main.cpp.

PerformFullSymmetry() [3/4]

bool pflow::PerformFullSymmetry	(	xstructure &	a,
		ofstream &	FileMESSAGE,
		_aflags &	aflags,
		_kflags &	kflags,
		bool	osswrite,
		ostream &	oss,
		string	format )

Definition at line 7145 of file aflow_aconvasp_main.cpp.

PerformFullSymmetry() [4/4]

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 )

Definition at line 7152 of file aflow_aconvasp_main.cpp.

defaultKFlags4SymWrite()

void pflow::defaultKFlags4SymWrite	(	_kflags &	kflags,
		bool	write )

Definition at line 7597 of file aflow_aconvasp_main.cpp.

defaultKFlags4SymCalc()

void pflow::defaultKFlags4SymCalc	(	_kflags &	kflags,
		bool	calc )

Definition at line 7608 of file aflow_aconvasp_main.cpp.

CalculateFullSymmetry() [1/2]

bool pflow::CalculateFullSymmetry	(	istream &	input,
		aurostd::xoption &	vpflow,
		ostream &	oss )

Definition at line 7623 of file aflow_aconvasp_main.cpp.

CalculateFullSymmetry() [2/2]

bool pflow::CalculateFullSymmetry	(	_aflags &	aflags,
		_kflags &	kflags,
		xstructure &	_a,
		aurostd::xoption &	vpflow,
		bool	osswrite,
		ostream &	oss )

Definition at line 7650 of file aflow_aconvasp_main.cpp.

fixEmptyAtomNames()

bool pflow::fixEmptyAtomNames	(	xstructure &	xstr,
		bool	force_fix )

Definition at line 7911 of file aflow_aconvasp_main.cpp.

EXTRACT_Symmetry()

string pflow::EXTRACT_Symmetry	(	_aflags &	aflags,
		vector< string >	argv )

Definition at line 7922 of file aflow_aconvasp_main.cpp.

FGROUP()

void pflow::FGROUP	(	_aflags &	aflags,
		istream &	input )

Definition at line 8086 of file aflow_aconvasp_main.cpp.

FINDSYM()

void pflow::FINDSYM	(	aurostd::xoption &	vpflow,
		uint	mode,
		istream &	input )

Definition at line 8111 of file aflow_aconvasp_main.cpp.

FIXBANDS()

bool pflow::FIXBANDS	(	_aflags &	aflags,
		string	opts )

Definition at line 8162 of file aflow_aconvasp_main.cpp.

FRAC()

xstructure pflow::FRAC

(

istream &

input

)

Definition at line 8384 of file aflow_aconvasp_main.cpp.

FROZSL_ANALYZE()

string pflow::FROZSL_ANALYZE

(

istream &

input

)

Definition at line 8396 of file aflow_aconvasp_main.cpp.

FROZSL_ANALYZE_old()

string pflow::FROZSL_ANALYZE_old

(

istream &

input

)

Definition at line 8445 of file aflow_aconvasp_main.cpp.

FROZSL_INPUT()

string pflow::FROZSL_INPUT

(

)

Definition at line 8486 of file aflow_aconvasp_main.cpp.

FROZSL_OUTPUT()

string pflow::FROZSL_OUTPUT

(

)

Definition at line 8510 of file aflow_aconvasp_main.cpp.

FROZSL_VASPSETUP()

string pflow::FROZSL_VASPSETUP	(	vector< string >	argv,
		int	mode )

Definition at line 8533 of file aflow_aconvasp_main.cpp.

GEOMETRY()

string pflow::GEOMETRY

(

istream &

input

)

Definition at line 8560 of file aflow_aconvasp_main.cpp.

GetCollinearMagneticInfo()

bool pflow::GetCollinearMagneticInfo	(	uint	num_atoms,
		const string &	magmom_info,
		vector< double > &	vmag )

Definition at line 8572 of file aflow_aconvasp_main.cpp.

GetNonCollinearMagneticInfo()

bool pflow::GetNonCollinearMagneticInfo	(	uint	num_atoms,
		const string &	magmom_info,
		vector< xvector< double > > &	vmag_noncoll )

Definition at line 8660 of file aflow_aconvasp_main.cpp.

ATOMIC_ENVIRONMENT()

void pflow::ATOMIC_ENVIRONMENT

(

const aurostd::xoption &

vpflow

)

Definition at line 8777 of file aflow_aconvasp_main.cpp.

GLASS_FORMING_ABILITY()

void pflow::GLASS_FORMING_ABILITY

(

aurostd::xoption &

vpflow

)

Definition at line 8800 of file aflow_aconvasp_main.cpp.

GULP()

void pflow::GULP

(

istream &

input

)

Definition at line 8841 of file aflow_aconvasp_main.cpp.

HKL()

void pflow::HKL	(	const string &	options,
		_aflags &	aflags,
		istream &	input )

Definition at line 8851 of file aflow_aconvasp_main.cpp.

HKLSearch()

void pflow::HKLSearch	(	const string &	options,
		_aflags &	aflags,
		istream &	input,
		const string &	smode )

Definition at line 8900 of file aflow_aconvasp_main.cpp.

setPOCCTOL()

bool pflow::setPOCCTOL	(	xstructure &	xstr,
		const string &	pocc_tol_string )

Definition at line 8972 of file aflow_aconvasp_main.cpp.

POCC_COMMAND_LINE()

bool pflow::POCC_COMMAND_LINE	(	aurostd::xoption &	vpflow,
		istream &	input,
		ostream &	oss )

Definition at line 9032 of file aflow_aconvasp_main.cpp.

HNF()

string pflow::HNF	(	vector< string >	argv,
		istream &	input,
		ostream &	oss )

Definition at line 9073 of file aflow_aconvasp_main.cpp.

HNFTOL()

string pflow::HNFTOL	(	vector< string >	argv,
		istream &	input,
		ostream &	oss )

Definition at line 9186 of file aflow_aconvasp_main.cpp.

IDENTICAL()

xstructure pflow::IDENTICAL

(

istream &

input

)

Definition at line 9280 of file aflow_aconvasp_main.cpp.

INCELL()

xstructure pflow::INCELL

(

istream &

input

)

Definition at line 9292 of file aflow_aconvasp_main.cpp.

INCOMPACT()

xstructure pflow::INCOMPACT

(

istream &

input

)

Definition at line 9304 of file aflow_aconvasp_main.cpp.

INTPOL()

void pflow::INTPOL

(

const string &

options

)

Definition at line 9316 of file aflow_aconvasp_main.cpp.

INWS()

xstructure pflow::INWS

(

istream &

input

)

Definition at line 9349 of file aflow_aconvasp_main.cpp.

JMOL()

void pflow::JMOL	(	const string &	options,
		istream &	input )

Definition at line 9362 of file aflow_aconvasp_main.cpp.

KBAND()

void pflow::KBAND

(

vector< string >

argv

)

Definition at line 9441 of file aflow_aconvasp_main.cpp.

KPATH() [1/2]

void pflow::KPATH	(	istream &	input,
		bool	WWW )

Definition at line 9570 of file aflow_aconvasp_main.cpp.

KPATH() [2/2]

void pflow::KPATH	(	istream &	input,
		double	grid,
		bool	WWW )

Definition at line 9578 of file aflow_aconvasp_main.cpp.

KPOINTS()

xstructure pflow::KPOINTS	(	const string &	options,
		istream &	input,
		ostream &	oss )

Definition at line 9636 of file aflow_aconvasp_main.cpp.

KPOINTS_DELTA()

xstructure pflow::KPOINTS_DELTA	(	aurostd::xoption &	vpflow,
		istream &	input,
		ostream &	oss )

Definition at line 9686 of file aflow_aconvasp_main.cpp.

JOINSTRLIST()

void pflow::JOINSTRLIST

(

vector< string >

argv

)

Definition at line 9717 of file aflow_aconvasp_main.cpp.

LATTICEREDUCTION()

xstructure pflow::LATTICEREDUCTION

(

istream &

input

)

Definition at line 9736 of file aflow_aconvasp_main.cpp.

LATTICE_TYPE()

string pflow::LATTICE_TYPE	(	istream &	input,
		aurostd::xoption &	vpflow )

Definition at line 9746 of file aflow_aconvasp_main.cpp.

LATTICE_LATTICE_TYPE()

string pflow::LATTICE_LATTICE_TYPE	(	istream &	input,
		aurostd::xoption &	vpflow )

Definition at line 9769 of file aflow_aconvasp_main.cpp.

listPrototypeLabels()

string pflow::listPrototypeLabels

(

aurostd::xoption &

vpflow

)

Definition at line 9793 of file aflow_aconvasp_main.cpp.

arity_string()

string pflow::arity_string	(	uint	arity,
		bool	capital,
		bool	plural )

Definition at line 9889 of file aflow_aconvasp_main.cpp.

loadEntries() [1/24]

bool pflow::loadEntries	(	vector< string > &	velements,
		vector< vector< vector< aflowlib::_aflowlib_entry > > > &	entries,
		ostream &	oss )

Definition at line 9927 of file aflow_aconvasp_main.cpp.

loadEntries() [2/24]

bool pflow::loadEntries	(	vector< string > &	velements,
		vector< vector< vector< aflowlib::_aflowlib_entry > > > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 9931 of file aflow_aconvasp_main.cpp.

loadEntries() [3/24]

bool pflow::loadEntries	(	vector< string > &	velements,
		string	server,
		vector< vector< vector< aflowlib::_aflowlib_entry > > > &	entries,
		ostream &	oss )

Definition at line 9940 of file aflow_aconvasp_main.cpp.

loadEntries() [4/24]

bool pflow::loadEntries	(	vector< string > &	velements,
		string	server,
		vector< vector< vector< aflowlib::_aflowlib_entry > > > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 9944 of file aflow_aconvasp_main.cpp.

loadEntries() [5/24]

bool pflow::loadEntries	(	aurostd::xoption &	vpflow,
		vector< string > &	velements,
		vector< vector< vector< aflowlib::_aflowlib_entry > > > &	entries,
		ostream &	oss )

Definition at line 9949 of file aflow_aconvasp_main.cpp.

loadEntries() [6/24]

bool pflow::loadEntries	(	aurostd::xoption &	vpflow,
		vector< string > &	velements,
		vector< vector< vector< aflowlib::_aflowlib_entry > > > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 9954 of file aflow_aconvasp_main.cpp.

loadEntries() [7/24]

bool pflow::loadEntries	(	aurostd::xoption &	vpflow,
		vector< string > &	velements,
		string	server,
		vector< vector< vector< aflowlib::_aflowlib_entry > > > &	entries,
		ostream &	oss )

Definition at line 9963 of file aflow_aconvasp_main.cpp.

loadEntries() [8/24]

bool pflow::loadEntries	(	aurostd::xoption &	vpflow,
		vector< string > &	velements,
		string	server,
		vector< vector< vector< aflowlib::_aflowlib_entry > > > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 9968 of file aflow_aconvasp_main.cpp.

loadEntries() [9/24]

bool pflow::loadEntries	(	vector< string > &	velements,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ostream &	oss )

Definition at line 10147 of file aflow_aconvasp_main.cpp.

loadEntries() [10/24]

bool pflow::loadEntries	(	vector< string > &	velements,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10151 of file aflow_aconvasp_main.cpp.

loadEntries() [11/24]

bool pflow::loadEntries	(	vector< string > &	velements,
		string	server,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ostream &	oss )

Definition at line 10160 of file aflow_aconvasp_main.cpp.

loadEntries() [12/24]

bool pflow::loadEntries	(	vector< string > &	velements,
		string	server,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10165 of file aflow_aconvasp_main.cpp.

loadEntries() [13/24]

bool pflow::loadEntries	(	aurostd::xoption &	vpflow,
		vector< string > &	velements,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ostream &	oss )

Definition at line 10170 of file aflow_aconvasp_main.cpp.

loadEntries() [14/24]

bool pflow::loadEntries	(	aurostd::xoption &	vpflow,
		vector< string > &	velements,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10175 of file aflow_aconvasp_main.cpp.

loadEntries() [15/24]

bool pflow::loadEntries	(	aurostd::xoption &	vpflow,
		vector< string > &	velements,
		string	server,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ostream &	oss )

Definition at line 10184 of file aflow_aconvasp_main.cpp.

loadEntries() [16/24]

bool pflow::loadEntries	(	aurostd::xoption &	vpflow,
		vector< string > &	velements,
		string	server,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10189 of file aflow_aconvasp_main.cpp.

loadEntries() [17/24]

bool pflow::loadEntries	(	vector< string > &	velements,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ostream &	oss )

Definition at line 10207 of file aflow_aconvasp_main.cpp.

loadEntries() [18/24]

bool pflow::loadEntries	(	vector< string > &	velements,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10211 of file aflow_aconvasp_main.cpp.

loadEntries() [19/24]

bool pflow::loadEntries	(	vector< string > &	velements,
		string	server,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ostream &	oss )

Definition at line 10220 of file aflow_aconvasp_main.cpp.

loadEntries() [20/24]

bool pflow::loadEntries	(	vector< string > &	velements,
		string	server,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10224 of file aflow_aconvasp_main.cpp.

loadEntries() [21/24]

bool pflow::loadEntries	(	aurostd::xoption &	vpflow,
		vector< string > &	velements,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ostream &	oss )

Definition at line 10229 of file aflow_aconvasp_main.cpp.

loadEntries() [22/24]

bool pflow::loadEntries	(	aurostd::xoption &	vpflow,
		vector< string > &	velements,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10234 of file aflow_aconvasp_main.cpp.

loadEntries() [23/24]

bool pflow::loadEntries	(	aurostd::xoption &	vpflow,
		vector< string > &	velements,
		string	server,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ostream &	oss )

Definition at line 10243 of file aflow_aconvasp_main.cpp.

loadEntries() [24/24]

bool pflow::loadEntries	(	aurostd::xoption &	vpflow,
		vector< string > &	velements,
		string	server,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10248 of file aflow_aconvasp_main.cpp.

loadFromCommon()

bool pflow::loadFromCommon

(

aurostd::xoption &

vpflow

)

Definition at line 10267 of file aflow_aconvasp_main.cpp.

loadAndMergeLIBX() [1/8]

bool pflow::loadAndMergeLIBX	(	string	combination,
		string	LIB,
		string	server,
		vector< vector< vector< aflowlib::_aflowlib_entry > > > &	naries,
		ostream &	oss )

Definition at line 10281 of file aflow_aconvasp_main.cpp.

loadAndMergeLIBX() [2/8]

bool pflow::loadAndMergeLIBX	(	string	_combination,
		string	LIB,
		string	server,
		vector< vector< vector< aflowlib::_aflowlib_entry > > > &	naries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10285 of file aflow_aconvasp_main.cpp.

loadAndMergeLIBX() [3/8]

bool pflow::loadAndMergeLIBX	(	vector< string > &	combination,
		string	LIB,
		string	server,
		vector< vector< vector< aflowlib::_aflowlib_entry > > > &	naries,
		ostream &	oss )

Definition at line 10290 of file aflow_aconvasp_main.cpp.

loadAndMergeLIBX() [4/8]

bool pflow::loadAndMergeLIBX	(	vector< string > &	combination,
		string	LIB,
		string	server,
		vector< vector< vector< aflowlib::_aflowlib_entry > > > &	naries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10294 of file aflow_aconvasp_main.cpp.

loadAndMergeLIBX() [5/8]

bool pflow::loadAndMergeLIBX	(	aurostd::xoption &	vpflow,
		string	combination,
		string	LIB,
		string	server,
		vector< vector< vector< aflowlib::_aflowlib_entry > > > &	naries,
		ostream &	oss )

Definition at line 10299 of file aflow_aconvasp_main.cpp.

loadAndMergeLIBX() [6/8]

bool pflow::loadAndMergeLIBX	(	aurostd::xoption &	vpflow,
		string	_combination,
		string	LIB,
		string	server,
		vector< vector< vector< aflowlib::_aflowlib_entry > > > &	naries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10303 of file aflow_aconvasp_main.cpp.

loadAndMergeLIBX() [7/8]

bool pflow::loadAndMergeLIBX	(	aurostd::xoption &	vpflow,
		vector< string > &	combination,
		string	LIB,
		string	server,
		vector< vector< vector< aflowlib::_aflowlib_entry > > > &	naries,
		ostream &	oss )

Definition at line 10308 of file aflow_aconvasp_main.cpp.

loadAndMergeLIBX() [8/8]

bool pflow::loadAndMergeLIBX	(	aurostd::xoption &	vpflow,
		vector< string > &	combination,
		string	LIB,
		string	server,
		vector< vector< vector< aflowlib::_aflowlib_entry > > > &	naries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10312 of file aflow_aconvasp_main.cpp.

SubLayersRestAPILS()

uint pflow::SubLayersRestAPILS	(	const string &	url,
		vector< string > &	vsuburl )

Definition at line 10356 of file aflow_aconvasp_main.cpp.

loadLIBX() [1/32]

bool pflow::loadLIBX	(	string	LIB,
		string	elements,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ostream &	oss )

Definition at line 10379 of file aflow_aconvasp_main.cpp.

loadLIBX() [2/32]

bool pflow::loadLIBX	(	string	LIB,
		string	elements,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10384 of file aflow_aconvasp_main.cpp.

loadLIBX() [3/32]

bool pflow::loadLIBX	(	string	LIB,
		string	elements,
		string	server,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ostream &	oss )

Definition at line 10393 of file aflow_aconvasp_main.cpp.

loadLIBX() [4/32]

bool pflow::loadLIBX	(	string	LIB,
		string	elements,
		string	server,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10398 of file aflow_aconvasp_main.cpp.

loadLIBX() [5/32]

bool pflow::loadLIBX	(	aurostd::xoption &	vpflow,
		string	LIB,
		string	elements,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ostream &	oss )

Definition at line 10403 of file aflow_aconvasp_main.cpp.

loadLIBX() [6/32]

bool pflow::loadLIBX	(	aurostd::xoption &	vpflow,
		string	LIB,
		string	elements,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10408 of file aflow_aconvasp_main.cpp.

loadLIBX() [7/32]

bool pflow::loadLIBX	(	aurostd::xoption &	vpflow,
		string	LIB,
		string	elements,
		string	server,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ostream &	oss )

Definition at line 10417 of file aflow_aconvasp_main.cpp.

loadLIBX() [8/32]

bool pflow::loadLIBX	(	aurostd::xoption &	vpflow,
		string	LIB,
		string	elements,
		string	server,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10422 of file aflow_aconvasp_main.cpp.

loadLIBX() [9/32]

bool pflow::loadLIBX	(	string	LIB,
		vector< string > &	velements,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ostream &	oss )

Definition at line 10432 of file aflow_aconvasp_main.cpp.

loadLIBX() [10/32]

bool pflow::loadLIBX	(	string	LIB,
		vector< string > &	velements,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10437 of file aflow_aconvasp_main.cpp.

loadLIBX() [11/32]

bool pflow::loadLIBX	(	string	LIB,
		vector< string > &	velements,
		string	server,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ostream &	oss )

Definition at line 10446 of file aflow_aconvasp_main.cpp.

loadLIBX() [12/32]

bool pflow::loadLIBX	(	string	LIB,
		vector< string > &	velements,
		string	server,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10451 of file aflow_aconvasp_main.cpp.

loadLIBX() [13/32]

bool pflow::loadLIBX	(	aurostd::xoption &	vpflow,
		string	LIB,
		vector< string > &	velements,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ostream &	oss )

Definition at line 10456 of file aflow_aconvasp_main.cpp.

loadLIBX() [14/32]

bool pflow::loadLIBX	(	aurostd::xoption &	vpflow,
		string	LIB,
		vector< string > &	velements,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10461 of file aflow_aconvasp_main.cpp.

loadLIBX() [15/32]

bool pflow::loadLIBX	(	aurostd::xoption &	vpflow,
		string	LIB,
		vector< string > &	velements,
		string	server,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ostream &	oss )

Definition at line 10470 of file aflow_aconvasp_main.cpp.

loadLIBX() [16/32]

bool pflow::loadLIBX	(	aurostd::xoption &	vpflow,
		string	LIB,
		vector< string > &	velements,
		string	server,
		vector< aflowlib::_aflowlib_entry > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10475 of file aflow_aconvasp_main.cpp.

loadLIBX() [17/32]

bool pflow::loadLIBX	(	string	LIB,
		string	elements,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ostream &	oss )

Definition at line 10492 of file aflow_aconvasp_main.cpp.

loadLIBX() [18/32]

bool pflow::loadLIBX	(	string	LIB,
		string	elements,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10497 of file aflow_aconvasp_main.cpp.

loadLIBX() [19/32]

bool pflow::loadLIBX	(	string	LIB,
		string	elements,
		string	server,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ostream &	oss )

Definition at line 10506 of file aflow_aconvasp_main.cpp.

loadLIBX() [20/32]

bool pflow::loadLIBX	(	string	LIB,
		string	elements,
		string	server,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10511 of file aflow_aconvasp_main.cpp.

loadLIBX() [21/32]

bool pflow::loadLIBX	(	aurostd::xoption &	vpflow,
		string	LIB,
		string	elements,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ostream &	oss )

Definition at line 10516 of file aflow_aconvasp_main.cpp.

loadLIBX() [22/32]

bool pflow::loadLIBX	(	aurostd::xoption &	vpflow,
		string	LIB,
		string	elements,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10521 of file aflow_aconvasp_main.cpp.

loadLIBX() [23/32]

bool pflow::loadLIBX	(	aurostd::xoption &	vpflow,
		string	LIB,
		string	elements,
		string	server,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ostream &	oss )

Definition at line 10530 of file aflow_aconvasp_main.cpp.

loadLIBX() [24/32]

bool pflow::loadLIBX	(	aurostd::xoption &	vpflow,
		string	LIB,
		string	elements,
		string	server,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10535 of file aflow_aconvasp_main.cpp.

loadLIBX() [25/32]

bool pflow::loadLIBX	(	string	LIB,
		vector< string > &	velements,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ostream &	oss )

Definition at line 10545 of file aflow_aconvasp_main.cpp.

loadLIBX() [26/32]

bool pflow::loadLIBX	(	string	LIB,
		vector< string > &	velements,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10550 of file aflow_aconvasp_main.cpp.

loadLIBX() [27/32]

bool pflow::loadLIBX	(	string	LIB,
		vector< string > &	velements,
		string	server,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ostream &	oss )

Definition at line 10559 of file aflow_aconvasp_main.cpp.

loadLIBX() [28/32]

bool pflow::loadLIBX	(	string	LIB,
		vector< string > &	velements,
		string	server,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10564 of file aflow_aconvasp_main.cpp.

loadLIBX() [29/32]

bool pflow::loadLIBX	(	aurostd::xoption &	vpflow,
		string	LIB,
		vector< string > &	velements,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ostream &	oss )

Definition at line 10569 of file aflow_aconvasp_main.cpp.

loadLIBX() [30/32]

bool pflow::loadLIBX	(	aurostd::xoption &	vpflow,
		string	LIB,
		vector< string > &	velements,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10574 of file aflow_aconvasp_main.cpp.

loadLIBX() [31/32]

bool pflow::loadLIBX	(	aurostd::xoption &	vpflow,
		string	LIB,
		vector< string > &	velements,
		string	server,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ostream &	oss )

Definition at line 10583 of file aflow_aconvasp_main.cpp.

loadLIBX() [32/32]

bool pflow::loadLIBX	(	aurostd::xoption &	vpflow,
		string	LIB,
		vector< string > &	velements,
		string	server,
		vector< vector< aflowlib::_aflowlib_entry > > &	entries,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 10588 of file aflow_aconvasp_main.cpp.

elementalCombinations()

vector< vector< string > > pflow::elementalCombinations	(	const vector< string > &	velements,
		uint	nary )

Definition at line 10912 of file aflow_aconvasp_main.cpp.

compoundsBelong() [1/6]

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 )

Definition at line 10941 of file aflow_aconvasp_main.cpp.

compoundsBelong() [2/6]

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 )

Definition at line 10945 of file aflow_aconvasp_main.cpp.

compoundsBelong() [3/6]

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 )

Definition at line 10949 of file aflow_aconvasp_main.cpp.

compoundsBelong() [4/6]

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 )

Definition at line 10954 of file aflow_aconvasp_main.cpp.

compoundsBelong() [5/6]

bool pflow::compoundsBelong	(	const vector< string > &	velements2check,
		const vector< string > &	input_velements,
		ostream &	oss,
		bool	sort_elements )

Definition at line 10984 of file aflow_aconvasp_main.cpp.

compoundsBelong() [6/6]

bool pflow::compoundsBelong	(	const vector< string > &	velements2check,
		const vector< string > &	input_velements,
		ofstream &	FileMESSAGE,
		ostream &	oss,
		bool	sort_elements )

Definition at line 10988 of file aflow_aconvasp_main.cpp.

loadXstructures() [1/3]

bool pflow::loadXstructures	(	aflowlib::_aflowlib_entry &	entry,
		ostream &	oss,
		bool	relaxed_only,
		string	path,
		bool	is_url_path )

Definition at line 11038 of file aflow_aconvasp_main.cpp.

loadXstructures() [2/3]

bool pflow::loadXstructures	(	aflowlib::_aflowlib_entry &	entry,
		ofstream &	FileMESSAGE,
		ostream &	oss,
		bool	relaxed_only,
		string	path,
		bool	is_url_path )

Definition at line 11043 of file aflow_aconvasp_main.cpp.

loadXstructures() [3/3]

bool pflow::loadXstructures	(	aflowlib::_aflowlib_entry &	entry,
		vector< string > &	structure_files,
		ofstream &	FileMESSAGE,
		ostream &	oss,
		bool	relaxed_only,
		string	path,
		bool	is_url_path )

Definition at line 11047 of file aflow_aconvasp_main.cpp.

loadXstructureLibEntry()

bool pflow::loadXstructureLibEntry	(	const aflowlib::_aflowlib_entry &	entry,
		xstructure &	new_structure )

load a xstructure directly from a AFLOW lib entry

Parameters

entry	AFLOW lib entry
new_structure	save-to structure

Returns

xstructure

Note

this is always the final structure

does not add the structure to entry.vstr

Definition at line 11280 of file aflow_aconvasp_main.cpp.

defaultLoadEntriesFlags() [1/2]

void pflow::defaultLoadEntriesFlags	(	aurostd::xoption &	vpflow,
		ostream &	oss,
		string	input,
		bool	entry_output,
		bool	silent )

Definition at line 11367 of file aflow_aconvasp_main.cpp.

defaultLoadEntriesFlags() [2/2]

void pflow::defaultLoadEntriesFlags	(	aurostd::xoption &	vpflow,
		ofstream &	FileMESSAGE,
		ostream &	oss,
		string	input,
		bool	entry_output,
		bool	silent )

Definition at line 11371 of file aflow_aconvasp_main.cpp.

prototypeMatch()

bool pflow::prototypeMatch	(	string	proto_database,
		string	proto_search )

Definition at line 11456 of file aflow_aconvasp_main.cpp.

updateProgressBar()

void pflow::updateProgressBar	(	unsigned long long int	current,
		unsigned long long int	end,
		ostream &	oss )

Definition at line 11482 of file aflow_aconvasp_main.cpp.

logger() [1/14]

void pflow::logger	(	const string &	filename,
		const string &	function_name,
		stringstream &	message,
		const char &	type,
		ostream &	oss,
		bool	silent,
		const string &	message_metadata )

Definition at line 11527 of file aflow_aconvasp_main.cpp.

logger() [2/14]

void pflow::logger	(	const string &	filename,
		const string &	function_name,
		stringstream &	message,
		ostream &	oss,
		const char &	type,
		bool	silent,
		const string &	message_metadata )

Definition at line 11533 of file aflow_aconvasp_main.cpp.

logger() [3/14]

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 )

Definition at line 11539 of file aflow_aconvasp_main.cpp.

logger() [4/14]

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 )

Definition at line 11545 of file aflow_aconvasp_main.cpp.

logger() [5/14]

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 )

Definition at line 11551 of file aflow_aconvasp_main.cpp.

logger() [6/14]

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 )

Definition at line 11557 of file aflow_aconvasp_main.cpp.

logger() [7/14]

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 )

Definition at line 11563 of file aflow_aconvasp_main.cpp.

logger() [8/14]

void pflow::logger	(	const string &	filename,
		const string &	function_name,
		const string &	_message,
		const char &	type,
		ostream &	oss,
		bool	silent,
		const string &	message_metadata )

Definition at line 11569 of file aflow_aconvasp_main.cpp.

logger() [9/14]

void pflow::logger	(	const string &	filename,
		const string &	function_name,
		const string &	_message,
		ostream &	oss,
		const char &	type,
		bool	silent,
		const string &	message_metadata )

Definition at line 11574 of file aflow_aconvasp_main.cpp.

logger() [10/14]

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 )

Definition at line 11579 of file aflow_aconvasp_main.cpp.

logger() [11/14]

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 )

Definition at line 11587 of file aflow_aconvasp_main.cpp.

logger() [12/14]

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 )

Definition at line 11592 of file aflow_aconvasp_main.cpp.

logger() [13/14]

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 )

Definition at line 11597 of file aflow_aconvasp_main.cpp.

logger() [14/14]

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 )

Definition at line 11603 of file aflow_aconvasp_main.cpp.

LTCELL()

xstructure pflow::LTCELL	(	const string &	options,
		istream &	input )

Definition at line 11706 of file aflow_aconvasp_main.cpp.

MagneticParameters()

void pflow::MagneticParameters	(	string	_directory,
		ostream &	oss )

Definition at line 11802 of file aflow_aconvasp_main.cpp.

MAKESTRLIST()

void pflow::MAKESTRLIST

(

vector< string >

argv

)

Definition at line 11865 of file aflow_aconvasp_main.cpp.

MINKOWSKIBASISREDUCTION()

xstructure pflow::MINKOWSKIBASISREDUCTION

(

istream &

input

)

Definition at line 11879 of file aflow_aconvasp_main.cpp.

MISCIBILITY()

string pflow::MISCIBILITY

(

vector< string >

argv

)

Definition at line 11892 of file aflow_aconvasp_main.cpp.

MOM()

void pflow::MOM

(

istream &

input

)

Definition at line 11917 of file aflow_aconvasp_main.cpp.

MSI()

void pflow::MSI

(

istream &

input

)

Definition at line 11933 of file aflow_aconvasp_main.cpp.

NATOMS()

uint pflow::NATOMS

(

istream &

input

)

Definition at line 11943 of file aflow_aconvasp_main.cpp.

NBONDXX() [1/2]

string pflow::NBONDXX	(	istream &	input,
		bool	aflowlib_legacy_format )

Definition at line 11954 of file aflow_aconvasp_main.cpp.

NBONDXX() [2/2]

string pflow::NBONDXX	(	const xstructure &	a,
		bool	aflowlib_legacy_format )

Definition at line 11959 of file aflow_aconvasp_main.cpp.

NNDIST()

double pflow::NNDIST

(

istream &

input

)

Definition at line 12033 of file aflow_aconvasp_main.cpp.

NSPECIES()

uint pflow::NSPECIES

(

istream &

input

)

Definition at line 12043 of file aflow_aconvasp_main.cpp.

NAMES()

xstructure pflow::NAMES	(	vector< string >	argv,
		istream &	input )

Definition at line 12053 of file aflow_aconvasp_main.cpp.

NANOPARTICLE()

xstructure pflow::NANOPARTICLE	(	istream &	input,
		const xvector< double > &	iparams )

Definition at line 12079 of file aflow_aconvasp_main.cpp.

NDATA()

void pflow::NDATA

(

istream &

input

)

Definition at line 12145 of file aflow_aconvasp_main.cpp.

NIGGLI()

xstructure pflow::NIGGLI

(

istream &

input

)

Definition at line 12155 of file aflow_aconvasp_main.cpp.

NOORDERPARAMETER()

xstructure pflow::NOORDERPARAMETER

(

istream &

input

)

Definition at line 12165 of file aflow_aconvasp_main.cpp.

NOSD()

xstructure pflow::NOSD

(

istream &

input

)

Definition at line 12181 of file aflow_aconvasp_main.cpp.

NUMNAMES()

xstructure pflow::NUMNAMES	(	vector< string >	argv,
		istream &	input )

Definition at line 12194 of file aflow_aconvasp_main.cpp.

PDB()

void pflow::PDB

(

istream &

input

)

Definition at line 12222 of file aflow_aconvasp_main.cpp.

PDOS()

void pflow::PDOS

(

vector< string >

argv

)

Definition at line 12232 of file aflow_aconvasp_main.cpp.

PEARSON_SYMBOL() [1/2]

string pflow::PEARSON_SYMBOL

(

istream &

input

)

Definition at line 12255 of file aflow_aconvasp_main.cpp.

PEARSON_SYMBOL() [2/2]

string pflow::PEARSON_SYMBOL	(	istream &	input,
		const aurostd::xoption &	vpflow )

Definition at line 12261 of file aflow_aconvasp_main.cpp.

PLANEDENS()

void pflow::PLANEDENS

(

vector< string >

argv

)

Definition at line 12344 of file aflow_aconvasp_main.cpp.

PLATON()

string pflow::PLATON	(	const string &	options,
		istream &	input )

Definition at line 12368 of file aflow_aconvasp_main.cpp.

POCC()

void pflow::POCC

(

vector< string >

argv

)

Definition at line 12434 of file aflow_aconvasp_main.cpp.

RENDER()

void pflow::RENDER	(	istream &	input,
		const fs::path &	output )

allow to render any structure from the command line

Parameters

input	structure content
output	output folder path

Definition at line 12452 of file aflow_aconvasp_main.cpp.

POSCAR()

xstructure pflow::POSCAR

(

istream &

input

)

Definition at line 12469 of file aflow_aconvasp_main.cpp.

POSCAR2WYCKOFF()

void pflow::POSCAR2WYCKOFF

(

istream &

input

)

Definition at line 12480 of file aflow_aconvasp_main.cpp.

PGROUP()

void pflow::PGROUP	(	_aflags &	aflags,
		istream &	input )

Definition at line 12515 of file aflow_aconvasp_main.cpp.

PGROUPK()

void pflow::PGROUPK	(	_aflags &	aflags,
		istream &	input )

Definition at line 12539 of file aflow_aconvasp_main.cpp.

PGROUPXTAL()

void pflow::PGROUPXTAL	(	_aflags &	aflags,
		istream &	input )

Definition at line 12563 of file aflow_aconvasp_main.cpp.

PRIM()

xstructure pflow::PRIM	(	istream &	input,
		uint	mode )

Definition at line 12593 of file aflow_aconvasp_main.cpp.

PROTO_PARSE_INPUT()

bool pflow::PROTO_PARSE_INPUT	(	const vector< string > &	params,
		vector< vector< string > > &	vvstr,
		vector< vector< double > > &	vvnum,
		bool	ignore_label,
		bool	reverse )

Definition at line 12806 of file aflow_aconvasp_main.cpp.

PROTO_TEST_INPUT()

bool pflow::PROTO_TEST_INPUT	(	const vector< vector< string > > &	vvstr,
		const vector< vector< double > > &	vvnum,
		uint &	nspeciesHTQC,
		bool	patch_nspecies )

Definition at line 12860 of file aflow_aconvasp_main.cpp.

sortPOCCSites()

bool pflow::sortPOCCSites	(	const string &	p1,
		const string &	p2 )

Definition at line 12911 of file aflow_aconvasp_main.cpp.

sortPOCCOccs()

bool pflow::sortPOCCOccs	(	const string &	occ1,
		const string &	occ2 )

Definition at line 12977 of file aflow_aconvasp_main.cpp.

FIX_PRECISION_POCC()

bool pflow::FIX_PRECISION_POCC	(	const string &	occ,
		string &	new_occ )

Definition at line 13033 of file aflow_aconvasp_main.cpp.

poccString2POCCSiteSpecification()

vector< POCCSiteSpecification > pflow::poccString2POCCSiteSpecification	(	const xstructure &	xstr,
		const vector< string >	pocc_sites )

Definition at line 13075 of file aflow_aconvasp_main.cpp.

sortPOCCSiteSpecifications()

bool pflow::sortPOCCSiteSpecifications	(	const POCCSiteSpecification &	p1,
		const POCCSiteSpecification &	p2 )

Definition at line 13170 of file aflow_aconvasp_main.cpp.

FIX_POCC_PARAMS()

void pflow::FIX_POCC_PARAMS	(	const xstructure &	xstr,
		string &	pocc_params )

Definition at line 13198 of file aflow_aconvasp_main.cpp.

checkAnionSublattice()

bool pflow::checkAnionSublattice

(

const xstructure &

xstr

)

Definition at line 13273 of file aflow_aconvasp_main.cpp.

convertXStr2POCC()

bool pflow::convertXStr2POCC	(	xstructure &	xstr,
		const string &	pocc_params,
		const vector< string > &	_vspecies,
		const vector< double > &	vvolumes )

Definition at line 13335 of file aflow_aconvasp_main.cpp.

POccInputs2Xstr() [1/2]

bool pflow::POccInputs2Xstr	(	const string &	pocc_input,
		aurostd::xoption &	pocc_settings,
		xstructure &	xstr,
		ostream &	oss )

Definition at line 13543 of file aflow_aconvasp_main.cpp.

POccInputs2Xstr() [2/2]

bool pflow::POccInputs2Xstr	(	const string &	pocc_input,
		aurostd::xoption &	pocc_settings,
		xstructure &	xstr,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 13547 of file aflow_aconvasp_main.cpp.

PROTO_LIBRARIES()

xstructure pflow::PROTO_LIBRARIES

(

aurostd::xoption

vpflow

)

Definition at line 13744 of file aflow_aconvasp_main.cpp.

PROTO_AFLOW()

bool pflow::PROTO_AFLOW	(	aurostd::xoption	vpflow,
		bool	flag_REVERSE )

Definition at line 14070 of file aflow_aconvasp_main.cpp.

GENERATE_CERAMICS() [1/2]

vector< string > pflow::GENERATE_CERAMICS	(	const vector< string > &	_vnonmetals,
		const vector< string > &	_vmetals,
		uint	metal_arity )

Definition at line 15108 of file aflow_aconvasp_main.cpp.

GENERATE_CERAMICS() [2/2]

vector< string > pflow::GENERATE_CERAMICS

(

const aurostd::xoption &

vpflow

)

Definition at line 15235 of file aflow_aconvasp_main.cpp.

GENERATE_CERAMICS_PRINT()

string pflow::GENERATE_CERAMICS_PRINT

(

const aurostd::xoption &

vpflow

)

Definition at line 15245 of file aflow_aconvasp_main.cpp.

PSEUDOPOTENTIALS_CHECK()

bool pflow::PSEUDOPOTENTIALS_CHECK	(	const aurostd::xoption &	vpflow,
		const string &	file,
		ostream &	oss )

Definition at line 15255 of file aflow_aconvasp_main.cpp.

PYTHON_MODULES() [1/4]

void pflow::PYTHON_MODULES	(	const string &	modules,
		ostream &	oss )

Definition at line 15347 of file aflow_aconvasp_main.cpp.

PYTHON_MODULES() [2/4]

void pflow::PYTHON_MODULES	(	const string &	modules,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 15352 of file aflow_aconvasp_main.cpp.

PYTHON_MODULES() [3/4]

void pflow::PYTHON_MODULES	(	const vector< string > &	vmodules_in,
		ostream &	oss )

Definition at line 15358 of file aflow_aconvasp_main.cpp.

PYTHON_MODULES() [4/4]

void pflow::PYTHON_MODULES	(	const vector< string > &	vmodules_in,
		ofstream &	FileMESSAGE,
		ostream &	oss )

Definition at line 15363 of file aflow_aconvasp_main.cpp.

STATDIEL()

void pflow::STATDIEL

(

vector< string > &

argv

)

Definition at line 15429 of file aflow_aconvasp_main.cpp.

QMVASP()

bool pflow::QMVASP

(

aurostd::xoption &

vpflow

)

Definition at line 15448 of file aflow_aconvasp_main.cpp.

RAYTRACE()

void pflow::RAYTRACE

(

vector< string >

argv

)

Definition at line 15557 of file aflow_aconvasp_main.cpp.

RASMOL()

void pflow::RASMOL	(	const string &	options,
		istream &	input )

Definition at line 15567 of file aflow_aconvasp_main.cpp.

RSM()

void pflow::RSM	(	vector< string >	argv,
		istream &	input )

Definition at line 15620 of file aflow_aconvasp_main.cpp.

RBANAL()

void pflow::RBANAL

(

vector< string >

argv

)

Definition at line 15696 of file aflow_aconvasp_main.cpp.

RBDIST()

void pflow::RBDIST

(

vector< string >

argv

)

Definition at line 15709 of file aflow_aconvasp_main.cpp.

RDF()

void pflow::RDF	(	const string &	options,
		istream &	input,
		bool	raw_counts )

Definition at line 15729 of file aflow_aconvasp_main.cpp.

RDFCMP()

void pflow::RDFCMP

(

const string &

options

)

Definition at line 15784 of file aflow_aconvasp_main.cpp.

RMATOM()

xstructure pflow::RMATOM	(	istream &	input,
		const int &	iatom )

Definition at line 15833 of file aflow_aconvasp_main.cpp.

RMCOPIES()

xstructure pflow::RMCOPIES

(

istream &

input

)

Definition at line 15844 of file aflow_aconvasp_main.cpp.

SCALE()

xstructure pflow::SCALE	(	const string &	options,
		istream &	input )

Definition at line 15855 of file aflow_aconvasp_main.cpp.

INFLATE_LATTICE()

xstructure pflow::INFLATE_LATTICE	(	const string &	options,
		istream &	input )

Definition at line 15893 of file aflow_aconvasp_main.cpp.

INFLATE_VOLUME()

xstructure pflow::INFLATE_VOLUME	(	const string &	options,
		istream &	input )

Definition at line 15927 of file aflow_aconvasp_main.cpp.

SD()

xstructure pflow::SD	(	vector< string >	argv,
		istream &	input )

Definition at line 15961 of file aflow_aconvasp_main.cpp.

SETCM()

xstructure pflow::SETCM	(	istream &	input,
		const xvector< double > &	newcm )

Definition at line 15986 of file aflow_aconvasp_main.cpp.

SETORIGIN() [1/2]

xstructure pflow::SETORIGIN	(	istream &	input,
		const xvector< double > &	neworigin )

Definition at line 15998 of file aflow_aconvasp_main.cpp.

SETORIGIN() [2/2]

xstructure pflow::SETORIGIN	(	istream &	input,
		const int &	natom )

Definition at line 16016 of file aflow_aconvasp_main.cpp.

SEWALD()

void pflow::SEWALD	(	vector< string >	argv,
		istream &	input )

Definition at line 16037 of file aflow_aconvasp_main.cpp.

SG() [1/2]

string pflow::SG	(	aurostd::xoption &	vpflow,
		istream &	input,
		string	mode,
		string	print )

Definition at line 16057 of file aflow_aconvasp_main.cpp.

SHELL()

void pflow::SHELL	(	const string &	options,
		istream &	input )

Definition at line 16236 of file aflow_aconvasp_main.cpp.

SHIFT()

xstructure pflow::SHIFT	(	const string &	options,
		istream &	input )

Definition at line 16283 of file aflow_aconvasp_main.cpp.

SG() [2/2]

void pflow::SG

(

istream &

input

)

Definition at line 16329 of file aflow_aconvasp_main.cpp.

SGROUP()

void pflow::SGROUP	(	_aflags &	aflags,
		istream &	input,
		double	radius )

Definition at line 16356 of file aflow_aconvasp_main.cpp.

SPECIES()

string pflow::SPECIES

(

istream &

input

)

Definition at line 16375 of file aflow_aconvasp_main.cpp.

SPLINE()

void pflow::SPLINE

(

vector< string >

argv

)

Definition at line 16386 of file aflow_aconvasp_main.cpp.

SUMPDOS()

void pflow::SUMPDOS

(

vector< string >

argv

)

Definition at line 16407 of file aflow_aconvasp_main.cpp.

SUPERCELL()

xstructure pflow::SUPERCELL	(	const string &	options,
		istream &	input )

Definition at line 16427 of file aflow_aconvasp_main.cpp.

SUPERCELLSTRLIST()

void pflow::SUPERCELLSTRLIST

(

const string &

options

)

Definition at line 16507 of file aflow_aconvasp_main.cpp.

xstrSWAP()

xstructure pflow::xstrSWAP	(	vector< string >	argv,
		istream &	input )

Definition at line 16594 of file aflow_aconvasp_main.cpp.

VOLUME()

xstructure pflow::VOLUME	(	const string &	options,
		istream &	input )

Definition at line 16619 of file aflow_aconvasp_main.cpp.

WyckoffPositions()

string pflow::WyckoffPositions	(	aurostd::xoption &	vpflow,
		istream &	input )

Definition at line 16651 of file aflow_aconvasp_main.cpp.

WYCKOFF()

xstructure pflow::WYCKOFF	(	vector< string >	argv,
		istream &	input )

Definition at line 16733 of file aflow_aconvasp_main.cpp.

XRAY()

void pflow::XRAY	(	const string &	options,
		istream &	input )

Definition at line 16748 of file aflow_aconvasp_main.cpp.

XRAY_PEAKS()

void pflow::XRAY_PEAKS	(	const aurostd::xoption &	vpflow,
		istream &	input )

Definition at line 16770 of file aflow_aconvasp_main.cpp.

READ_XRAY_DATA()

void pflow::READ_XRAY_DATA	(	const string &	filename,
		vector< double > &	v_twotheta,
		vector< double > &	v_intensity )

Definition at line 16833 of file aflow_aconvasp_main.cpp.

PRINT_XRAY_DATA_PLOT() [1/7]

void pflow::PRINT_XRAY_DATA_PLOT	(	const aurostd::xoption &	vpflow,
		istream &	input )

Definition at line 16877 of file aflow_aconvasp_main.cpp.

PRINT_XRAY_DATA_PLOT() [2/7]

void pflow::PRINT_XRAY_DATA_PLOT	(	const aurostd::xoption &	vpflow,
		const xstructure &	str )

Definition at line 16881 of file aflow_aconvasp_main.cpp.

PRINT_XRAY_DATA_PLOT() [3/7]

void pflow::PRINT_XRAY_DATA_PLOT	(	istream &	input,
		double	lambda,
		const string &	directory )

Definition at line 16886 of file aflow_aconvasp_main.cpp.

PRINT_XRAY_DATA_PLOT() [4/7]

void pflow::PRINT_XRAY_DATA_PLOT	(	const xstructure &	str,
		double	lambda,
		const string &	directory )

Definition at line 16890 of file aflow_aconvasp_main.cpp.

PRINT_XRAY_DATA_PLOT() [5/7]

void pflow::PRINT_XRAY_DATA_PLOT	(	const aurostd::xoption &	vpflow,
		const string &	directory )

Definition at line 16910 of file aflow_aconvasp_main.cpp.

PRINT_XRAY_DATA_PLOT() [6/7]

void pflow::PRINT_XRAY_DATA_PLOT	(	const string &	filename,
		const string &	directory )

Definition at line 16921 of file aflow_aconvasp_main.cpp.

PRINT_XRAY_DATA_PLOT() [7/7]

void pflow::PRINT_XRAY_DATA_PLOT	(	const vector< double > &	v_twotheta,
		const vector< double > &	v_intensity,
		const string &	_directory )

Definition at line 16927 of file aflow_aconvasp_main.cpp.

PLOT_XRAY() [1/7]

void pflow::PLOT_XRAY	(	const aurostd::xoption &	vpflow,
		istream &	input )

Definition at line 17012 of file aflow_aconvasp_main.cpp.

PLOT_XRAY() [2/7]

void pflow::PLOT_XRAY	(	const aurostd::xoption &	vpflow,
		const xstructure &	str )

Definition at line 17016 of file aflow_aconvasp_main.cpp.

PLOT_XRAY() [3/7]

void pflow::PLOT_XRAY	(	istream &	input,
		double	lambda,
		const string &	directory,
		bool	keep_gp,
		bool	force_generic_title )

Definition at line 17023 of file aflow_aconvasp_main.cpp.

PLOT_XRAY() [4/7]

void pflow::PLOT_XRAY	(	const xstructure &	str,
		double	lambda,
		const string &	directory,
		bool	keep_gp,
		bool	force_generic_title )

Definition at line 17027 of file aflow_aconvasp_main.cpp.

PLOT_XRAY() [5/7]

void pflow::PLOT_XRAY	(	const aurostd::xoption &	vpflow,
		const string &	title,
		const string &	directory,
		bool	keep_gp )

Definition at line 17059 of file aflow_aconvasp_main.cpp.

PLOT_XRAY() [6/7]

void pflow::PLOT_XRAY	(	const string &	filename,
		const string &	title,
		const string &	directory,
		bool	keep_gp )

Definition at line 17070 of file aflow_aconvasp_main.cpp.

PLOT_XRAY() [7/7]

void pflow::PLOT_XRAY	(	const vector< double > &	v_twotheta,
		const vector< double > &	v_intensity,
		const string &	_title,
		const string &	_directory,
		bool	keep_gp )

Definition at line 17076 of file aflow_aconvasp_main.cpp.

XYZ()

void pflow::XYZ	(	const string &	options,
		istream &	input )

Definition at line 17242 of file aflow_aconvasp_main.cpp.

XYZINSPHERE()

void pflow::XYZINSPHERE	(	istream &	input,
		double	radius )

Definition at line 17280 of file aflow_aconvasp_main.cpp.

XYZWS()

void pflow::XYZWS

(

istream &

input

)

Definition at line 17291 of file aflow_aconvasp_main.cpp.

ZVAL()

void pflow::ZVAL

(

const string &

options

)

Definition at line 17302 of file aflow_aconvasp_main.cpp.

GetAtomicPlaneDist()

double pflow::GetAtomicPlaneDist	(	const string &	options,
		istream &	cin )

Definition at line 17684 of file aflow_aconvasp_main.cpp.

whereischar()

int pflow::whereischar	(	string	str,
		char	c )

Definition at line 17775 of file aflow_aconvasp_main.cpp.

havechar()

bool pflow::havechar	(	string	str_in,
		char	c )

Definition at line 17787 of file aflow_aconvasp_main.cpp.

cleanupstring()

void pflow::cleanupstring

(

string &

str

)

Definition at line 17799 of file aflow_aconvasp_main.cpp.

frac2dbl()

double pflow::frac2dbl

(

string

str

)

Definition at line 17814 of file aflow_aconvasp_main.cpp.

Variable Documentation

BAR_WIDTH

const int pflow::BAR_WIDTH = 70

Definition at line 11481 of file aflow_aconvasp_main.cpp.