Rdf

Namespaces
namespace	rdf
	Three-dimensional partial RDF g_IJ(r).

Classes
struct	rdf::PartialRdf

Functions
PartialRdf	rdf::partialRdf (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, int typeI, int typeJ, double rmax, int nbins)
	Histogram I-J pair distances and normalize to the dump-cell ideal gas.
std::vector< double >	rdf::runningCN (const PartialRdf &h)
	Running CN: 4 pi rho_J int_0^r s^2 g_IJ(s) ds. rho_J = nJ / volume.
std::vector< double >	rdf::runningCN (const PartialRdf &h, double rhoJ)
	Running site-site CN: 4 pi rho_J integral_0^{r} s^2 g_IJ(s) ds per bin.
int	rdf::firstMinimumBin (const PartialRdf &h)
	First minimum of g after the first maximum. Returns the bin index, or -1.
double	rdf::coordinationNumber (const PartialRdf &h, double rMax)
	Site-site CN integrated to rMax. Same kernel as runningCN; no default rMax.
double	rdf::coordinationNumber (const PartialRdf &h, double rMax, double rhoJ)
	Site-site CN integrated to rMax. rhoJ is the number density of type J.

Variables
std::vector< double >	rdf::PartialRdf::r
std::vector< double >	rdf::PartialRdf::g
	Bin centres.
std::vector< int >	rdf::PartialRdf::count
	g_IJ at each bin
double	rdf::PartialRdf::rmax {0.0}
	Unordered pair counts.
double	rdf::PartialRdf::binwidth {0.0}
double	rdf::PartialRdf::volume {0.0}
int	rdf::PartialRdf::typeI {0}
int	rdf::PartialRdf::typeJ {0}
int	rdf::PartialRdf::nI {0}
int	rdf::PartialRdf::nJ {0}

Detailed Description

Function Documentation

coordinationNumber() [1/2]

double rdf::coordinationNumber	(	const PartialRdf &	h,
		double	rMax )

Site-site CN integrated to rMax. Same kernel as runningCN; no default rMax.

coordinationNumber() [2/2]

double rdf::coordinationNumber	(	const PartialRdf &	h,
		double	rMax,
		double	rhoJ )

Site-site CN integrated to rMax. rhoJ is the number density of type J.

firstMinimumBin()

int rdf::firstMinimumBin

(

const PartialRdf &

h

)

First minimum of g after the first maximum. Returns the bin index, or -1.

partialRdf()

PartialRdf rdf::partialRdf	(	const molSys::PointCloud< molSys::Point< double >, double > &	yCloud,
		int	typeI,
		int	typeJ,
		double	rmax,
		int	nbins )

Histogram I-J pair distances and normalize to the dump-cell ideal gas.

runningCN() [1/2]

std::vector< double > rdf::runningCN

(

const PartialRdf &

h

)

Running CN: 4 pi rho_J int_0^r s^2 g_IJ(s) ds. rho_J = nJ / volume.

runningCN() [2/2]

std::vector< double > rdf::runningCN	(	const PartialRdf &	h,
		double	rhoJ )

Running site-site CN: 4 pi rho_J integral_0^{r} s^2 g_IJ(s) ds per bin.

Variable Documentation

binwidth

double rdf::PartialRdf::binwidth {0.0}

Definition at line 45 of file rdf.hpp.

{0.0};

count

std::vector<int> rdf::PartialRdf::count

g_IJ at each bin

Definition at line 43 of file rdf.hpp.

g

std::vector<double> rdf::PartialRdf::g

Bin centres.

Definition at line 42 of file rdf.hpp.

nI

int rdf::PartialRdf::nI {0}

Definition at line 49 of file rdf.hpp.

{0};

nJ

int rdf::PartialRdf::nJ {0}

Definition at line 50 of file rdf.hpp.

{0};

r

std::vector<double> rdf::PartialRdf::r

Definition at line 41 of file rdf.hpp.

rmax

double rdf::PartialRdf::rmax {0.0}

Unordered pair counts.

Definition at line 44 of file rdf.hpp.

{0.0};

typeI

int rdf::PartialRdf::typeI {0}

Definition at line 47 of file rdf.hpp.

{0};

typeJ

int rdf::PartialRdf::typeJ {0}

Definition at line 48 of file rdf.hpp.

{0};

volume

double rdf::PartialRdf::volume {0.0}

Definition at line 46 of file rdf.hpp.

{0.0};