BALL::SolventAtomDescriptor Class Reference

#include <BALL/SOLVATION/solventDescriptor.h>

Public Member Functions
	SolventAtomDescriptor ()

Public Attributes
Atom::Type	type
String	element_symbol
float	radius
int	number_of_atoms

Detailed Description

This struct contains the information for one atom type of the solvent

Definition at line 28 of file solventDescriptor.h.

Constructor & Destructor Documentation

BALL::SolventAtomDescriptor::SolventAtomDescriptor ( )

inline

Definition at line 47 of file solventDescriptor.h.

Member Data Documentation

String BALL::SolventAtomDescriptor::element_symbol

Element symbol of the atom

Definition at line 37 of file solventDescriptor.h.

int BALL::SolventAtomDescriptor::number_of_atoms

Number of atoms of this kind within the solvent molecule

Definition at line 45 of file solventDescriptor.h.

float BALL::SolventAtomDescriptor::radius

Radius of the atom in units of Angstrom

Definition at line 41 of file solventDescriptor.h.

Atom::Type BALL::SolventAtomDescriptor::type

Atom type needed for assignment of Lennard-Jones Parameters

Definition at line 33 of file solventDescriptor.h.