aflowMachL Namespace Reference

Functions
void	insertElementalProperties (const vector< string > &vproperties, const xelement::xelement &xel, vector< string > &vitems)
void	insertElementalPropertiesCoordCE (const vector< string > &vproperties, const xelement::xelement &xel, double M_X_bonds, double natoms_per_fu, vector< string > &vitems)
void	insertCrystalProperties (const string &structure_path, const string &anion, const vector< string > &vheaders, vector< string > &vitems, const string &e_props=_AFLOW_XELEMENT_PROPERTIES_ALL_)
double	getStatistic (const xvector< double > &xvec, const string &stat)
void	insertElementalCombinations (const vector< string > &vproperties, vector< string > &vheaders)
void	insertElementalCombinations (const vector< string > &vproperties, const xelement::xelement &xel_cation, const xelement::xelement &xel_anion, const aflowlib::_aflowlib_entry &entry, double M_X_bonds, double natoms_per_fu_cation, double natoms_per_fu_anion, vector< string > &vheaders, vector< double > &vfeatures, bool vheaders_only=false, uint count_vcols=AUROSTD_MAX_UINT)
void	getColumn (const vector< vector< string > > &table, uint icol, vector< string > &column, bool &isfloat, bool &isinteger, bool include_header=false)
void	delColumn (vector< vector< string > > &table, uint icol)
void	oneHotFeatures (vector< vector< string > > &table, const string &features_categories)
void	removeNaN (const xvector< double > &xvec, xvector< double > &xvec_new)
void	replaceNaN (xvector< double > &xvec, double val=0.0)
void	MinMaxScale (xvector< double > &xvec)
void	reduceFeatures (vector< vector< string > > &table, const string &yheader, double var_threshold=_VAR_THRESHOLD_STD_, double ycorr_threshold=_Y_CORR_THRESHOLD_STD_, double selfcorr_threshold=_SELF_CORR_THRESHOLD_STD_)
void	reduceFeatures (vector< vector< string > > &table, const string &yheader, const string &header2skip, double var_threshold=_VAR_THRESHOLD_STD_, double ycorr_threshold=_Y_CORR_THRESHOLD_STD_, double selfcorr_threshold=_SELF_CORR_THRESHOLD_STD_)
void	reduceFeatures (vector< vector< string > > &table, const string &yheader, const vector< string > &vheaders2skip, double var_threshold=_VAR_THRESHOLD_STD_, double ycorr_threshold=_Y_CORR_THRESHOLD_STD_, double selfcorr_threshold=_SELF_CORR_THRESHOLD_STD_)
void	reduceFeatures (vector< vector< string > > &table, const string &yheader, uint icol2skip, double var_threshold=_VAR_THRESHOLD_STD_, double ycorr_threshold=_Y_CORR_THRESHOLD_STD_, double selfcorr_threshold=_SELF_CORR_THRESHOLD_STD_)
void	reduceFeatures (vector< vector< string > > &table, const string &yheader, const vector< uint > &vicol2skip, double var_threshold=_VAR_THRESHOLD_STD_, double ycorr_threshold=_Y_CORR_THRESHOLD_STD_, double selfcorr_threshold=_SELF_CORR_THRESHOLD_STD_)
string	reduceEProperties (double var_threshold=_VAR_THRESHOLD_STD_, double selfcorr_threshold=_SELF_CORR_THRESHOLD_STD_)
void	writeCoordCECSV ()
void	WriteFileIAPCFG (const aurostd::xoption &vpflow)
void	WriteFilesXYZF (const string &outfile, const aurostd::JSON::object &jo)

Function Documentation

insertElementalProperties()

void aflowMachL::insertElementalProperties	(	const vector< string > &	vproperties,
		const xelement::xelement &	xel,
		vector< string > &	vitems )

insertElementalPropertiesCoordCE()

void aflowMachL::insertElementalPropertiesCoordCE	(	const vector< string > &	vproperties,
		const xelement::xelement &	xel,
		double	M_X_bonds,
		double	natoms_per_fu,
		vector< string > &	vitems )

insertCrystalProperties()

void aflowMachL::insertCrystalProperties	(	const string &	structure_path,
		const string &	anion,
		const vector< string > &	vheaders,
		vector< string > &	vitems,
		const string &	e_props = _AFLOW_XELEMENT_PROPERTIES_ALL_ )

getStatistic()

double aflowMachL::getStatistic	(	const xvector< double > &	xvec,
		const string &	stat )

insertElementalCombinations() [1/2]

void aflowMachL::insertElementalCombinations	(	const vector< string > &	vproperties,
		vector< string > &	vheaders )

insertElementalCombinations() [2/2]

void aflowMachL::insertElementalCombinations	(	const vector< string > &	vproperties,
		const xelement::xelement &	xel_cation,
		const xelement::xelement &	xel_anion,
		const aflowlib::_aflowlib_entry &	entry,
		double	M_X_bonds,
		double	natoms_per_fu_cation,
		double	natoms_per_fu_anion,
		vector< string > &	vheaders,
		vector< double > &	vfeatures,
		bool	vheaders_only = false,
		uint	count_vcols = AUROSTD_MAX_UINT )

getColumn()

void aflowMachL::getColumn	(	const vector< vector< string > > &	table,
		uint	icol,
		vector< string > &	column,
		bool &	isfloat,
		bool &	isinteger,
		bool	include_header = false )

delColumn()

void aflowMachL::delColumn	(	vector< vector< string > > &	table,
		uint	icol )

oneHotFeatures()

void aflowMachL::oneHotFeatures	(	vector< vector< string > > &	table,
		const string &	features_categories )

removeNaN()

void aflowMachL::removeNaN	(	const xvector< double > &	xvec,
		xvector< double > &	xvec_new )

replaceNaN()

void aflowMachL::replaceNaN	(	xvector< double > &	xvec,
		double	val = 0.0 )

MinMaxScale()

void aflowMachL::MinMaxScale

(

xvector< double > &

xvec

)

reduceFeatures() [1/5]

void aflowMachL::reduceFeatures	(	vector< vector< string > > &	table,
		const string &	yheader,
		double	var_threshold = _VAR_THRESHOLD_STD_,
		double	ycorr_threshold = _Y_CORR_THRESHOLD_STD_,
		double	selfcorr_threshold = _SELF_CORR_THRESHOLD_STD_ )

reduceFeatures() [2/5]

void aflowMachL::reduceFeatures	(	vector< vector< string > > &	table,
		const string &	yheader,
		const string &	header2skip,
		double	var_threshold = _VAR_THRESHOLD_STD_,
		double	ycorr_threshold = _Y_CORR_THRESHOLD_STD_,
		double	selfcorr_threshold = _SELF_CORR_THRESHOLD_STD_ )

reduceFeatures() [3/5]

void aflowMachL::reduceFeatures	(	vector< vector< string > > &	table,
		const string &	yheader,
		const vector< string > &	vheaders2skip,
		double	var_threshold = _VAR_THRESHOLD_STD_,
		double	ycorr_threshold = _Y_CORR_THRESHOLD_STD_,
		double	selfcorr_threshold = _SELF_CORR_THRESHOLD_STD_ )

reduceFeatures() [4/5]

void aflowMachL::reduceFeatures	(	vector< vector< string > > &	table,
		const string &	yheader,
		uint	icol2skip,
		double	var_threshold = _VAR_THRESHOLD_STD_,
		double	ycorr_threshold = _Y_CORR_THRESHOLD_STD_,
		double	selfcorr_threshold = _SELF_CORR_THRESHOLD_STD_ )

reduceFeatures() [5/5]

void aflowMachL::reduceFeatures	(	vector< vector< string > > &	table,
		const string &	yheader,
		const vector< uint > &	vicol2skip,
		double	var_threshold = _VAR_THRESHOLD_STD_,
		double	ycorr_threshold = _Y_CORR_THRESHOLD_STD_,
		double	selfcorr_threshold = _SELF_CORR_THRESHOLD_STD_ )

reduceEProperties()

string aflowMachL::reduceEProperties	(	double	var_threshold = _VAR_THRESHOLD_STD_,
		double	selfcorr_threshold = _SELF_CORR_THRESHOLD_STD_ )

writeCoordCECSV()

void aflowMachL::writeCoordCECSV

(

)

WriteFileIAPCFG()

void aflowMachL::WriteFileIAPCFG

(

const aurostd::xoption &

vpflow

)

WriteFilesXYZF()

void aflowMachL::WriteFilesXYZF	(	const string &	outfile,
		const aurostd::JSON::object &	jo )