structure_desc.hpp File Reference

Voronoi-weighted order, IRA template overlay, SOAP, and a linear prototype classifier. More...

#include <mol_sys.hpp>
#include <string>
#include <vector>

Go to the source code of this file.

Classes
struct	chill::TemplateHit
struct	chill::LinearClassifier
	One-versus-rest ridge classifier on a dense feature matrix. More...

Namespaces
namespace	chill
	CHILL and CHILL+ structure classification.

Enumerations
enum class	chill::CrystalKind {   chill::other = 0 , chill::sc , chill::fcc , chill::hcp ,   chill::bcc }

Functions
std::vector< TemplateHit >	chill::classifyTemplates (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const std::vector< std::vector< int > > &nList, int kNeigh=12)
std::vector< double >	chill::soapSpectrum (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, int iatom, const std::vector< std::vector< int > > &nList, int nMax, int lMax, double rcut)
std::vector< std::vector< double > >	chill::soapSpectrumAll (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const std::vector< std::vector< int > > &nList, int nMax, int lMax, double rcut)
std::vector< double >	chill::voronoiFeature (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, int iatom, double candidateCutoff)
	[q4, q6, q8] from the Voronoi-weighted Steinhardt path (Mickel).
std::vector< std::vector< double > >	chill::voronoiFeatures (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, double candidateCutoff)
	[q4, q6, q8] for every particle. One tessellation per order (l = 4, 6, 8).

Detailed Description

Voronoi-weighted order, IRA template overlay, SOAP, and a linear prototype classifier.

Definition in file structure_desc.hpp.