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Molecule::Site Struct Reference

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: