JDFTx  1.7.0
Molecule Struct Reference

Multi-site molecule model. More...

#include <Molecule.h>


struct  Site

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: