Multi-site molecule model. More...

#include <Molecule.h>

Public Member Functions
	Molecule (string name=string())

void	setup (const GridInfo &gInfo, double Rmf)

	operator bool () const
	return whether site has been setup

bool	isMonoatomic () const
	whether it is a monoatomic molecule

double	getCharge () const
	total charge on molecule

double	checkCharge ()
	check total charge on molecule and modify kernels if small non-neutral charge

vector3	getDipole () const
	total dipole moment on molecule

double	getVhs () const
	total exclusion volume

double	getAlphaTot () const
	total polarizability

std::map< double, int >	getBonds () const
	get the harmonic sum of radii for spheres in contact, with the multiplicities for each such pair

void	setModelMonoatomic (string name, double Q, double Rhs)
	set to a simple monoatomic model (useful for debugging, not for actual solvation)

Public Attributes
string	name
	Molecule name.

std::vector< std::shared_ptr< Site > >	sites

RadialFunctionG	mfKernel
	Mean field interaction kernel (with minimum Coulomb self energy while preserving intermolecular interactions)

Detailed Description

Multi-site molecule model.

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

Classes