rdf.hpp File Reference

Partial 3D radial distribution functions under the dump MIC. More...

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

Go to the source code of this file.

Classes
struct	rdf::PartialRdf

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

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.

Detailed Description

Partial 3D radial distribution functions under the dump MIC.

Definition in file rdf.hpp.