Public Member Functions
	Site (string name, int atomicNumber=0)

void	setup (const GridInfo &gInfo)
	initialize the radial functions from the properties specified above

	operator bool () const
	return whether site has been setup

Public Attributes
string	name
	site name

double	Rhs
	hard sphere radius

int	atomicNumber
	necessary for vdW parameters

double	Znuc

double	sigmaNuc
	magnitude of the nuclear charge (positive) and corresponding gaussian width

double	Zelec

double	aElec
	magnitude of electron charge (positive) and corresponding cuspless-exponential width

double	Zsite
	site charge in electrons

double	deltaS
	G=0 correction potential due to electron-fluid and fluid-fluid charge kernel mismatch.

double	sigmaElec

double	rcElec
	width and location of peak in electron charge distribution

string	elecFilename

string	elecFilenameG
	include electron charge density from real- or G- space radial ASCII file

double	alpha

double	aPol
	isotropic polarizability and corresponding cuspless-exponential width

std::vector< vector3<> >	positions
	Positions w.r.t molecular origin in the reference orientation.

RadialFunctionG	w0

RadialFunctionG	w1

RadialFunctionG	w2

RadialFunctionG	w3

RadialFunctionG	w1v

RadialFunctionG	w2m
	Hard sphere weight functions.

RadialFunctionG	elecKernel

RadialFunctionG	chargeKernel

RadialFunctionG	polKernel
	Electron density, net charge density and polarizability kernels for the sites.

The documentation for this struct was generated from the following file:

Public Member Functions

Public Attributes