rdf Namespace Reference

Three-dimensional partial RDF g_IJ(r). More...

Classes
struct	PartialRdf

Functions
PartialRdf	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 >	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 >	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	firstMinimumBin (const PartialRdf &h)
	First minimum of g after the first maximum. Returns the bin index, or -1.
double	coordinationNumber (const PartialRdf &h, double rMax)
	Site-site CN integrated to rMax. Same kernel as runningCN; no default rMax.
double	coordinationNumber (const PartialRdf &h, double rMax, double rhoJ)
	Site-site CN integrated to rMax. rhoJ is the number density of type J.

Detailed Description

Three-dimensional partial RDF g_IJ(r).

Pair distances use gen::periodicDist, so a sheared dump cell uses the same minimum image as the neighbour lists. The ideal-gas denominator uses the triclinic volume from nneigh::dumpVolume (det H), not the product of bound spans.