phase.hpp File Reference

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

Go to the source code of this file.

Classes
struct	phase::IceXXIHit

Namespaces
namespace	phase

Enumerations
enum class	phase::GlassKind {   phase::other = 0 , phase::ice , phase::lda , phase::mda ,   phase::hda }

Functions
int	phase::openChannelCount (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const std::vector< std::vector< int > > &nList)
	Open hexagonal channel along z: six-rings stacked, not a closed 512.
std::uint64_t	phase::protonKey (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, int oxygenType, int hydrogenType)
	64-bit key of donated H directions per oxygen (molID-shared hydrogens).
double	phase::hydrogenMSD (const molSys::PointCloud< molSys::Point< double >, double > &frame0, const molSys::PointCloud< molSys::Point< double >, double > &frame1, int hydrogenType)
	Mean squared displacement of hydrogenType between two frames.
IceXXIHit	phase::iceXXILibrary (const molSys::PointCloud< molSys::Point< double >, double > &yCloud)
std::vector< double >	phase::localDensity (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, double rcut)
	Local number density (1/A^3) in a sphere of radius rcut.
double	phase::frameDensity (const molSys::PointCloud< molSys::Point< double >, double > &yCloud)
	Bulk mass density in g/cm^3 from nop and the box (18.015 g/mol).
GlassKind	phase::glassFromDensity (double rho, double iceMax, double ldaMax, double mdaMin)
GlassKind	phase::glassFromDensity (double rho, double iceMax, double mdaMin)
	Three-argument form: LDA/MDA split at the midpoint of iceMax and mdaMin.
GlassKind	phase::glassFromDensity (double rho)