phase Namespace Reference

Classes
struct	IceXXIHit

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

Functions
int	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	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	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	iceXXILibrary (const molSys::PointCloud< molSys::Point< double >, double > &yCloud)
std::vector< double >	localDensity (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, double rcut)
	Local number density (1/A^3) in a sphere of radius rcut.
double	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	glassFromDensity (double rho, double iceMax, double ldaMax, double mdaMin)
GlassKind	glassFromDensity (double rho, double iceMax, double mdaMin)
	Three-argument form: LDA/MDA split at the midpoint of iceMax and mdaMin.
GlassKind	glassFromDensity (double rho)

Enumeration Type Documentation

GlassKind

enum class phase::GlassKind

strong

Enumerator
other
ice
lda
mda
hda

Definition at line 13 of file phase.hpp.

{ other = 0, ice, lda, mda, hda };

Function Documentation

frameDensity()

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).

glassFromDensity() [1/3]

GlassKind phase::glassFromDensity

(

double

rho

)

Literature local-density windows: ice < 0.028, LDA < 0.040, MDA < 0.070, else HDA.

glassFromDensity() [2/3]

GlassKind phase::glassFromDensity	(	double	rho,
		double	iceMax,
		double	ldaMax,
		double	mdaMin )

HDA/MDA/LDA/ice from local number density (1/A^3). Ice first-shell density is four neighbours in the 3.5 A sphere (~0.022 A^-3). HDA is the dense shell (>= 0.070 A^-3). ldaMax splits LDA from MDA.

glassFromDensity() [3/3]

GlassKind phase::glassFromDensity	(	double	rho,
		double	iceMax,
		double	mdaMin )

Three-argument form: LDA/MDA split at the midpoint of iceMax and mdaMin.

hydrogenMSD()

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.

iceXXILibrary()

IceXXIHit phase::iceXXILibrary

(

const molSys::PointCloud< molSys::Point< double >, double > &

yCloud

)

localDensity()

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.

openChannelCount()

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.

protonKey()

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).