SolventDescriptor Class Reference
[Solvation methods]

Solvent Description. More...

#include <solventDescriptor.h>

List of all members.

Public Member Functions
Constructors and destructor
	SolventDescriptor () throw ()
	Default constructor.
	SolventDescriptor (const SolventDescriptor &solvent) throw ()
	Copy constructor.
	SolventDescriptor (const String &name, float number_density, const std::vector< SolventAtomDescriptor > &atom_list) throw ()
	Detailed constructor.
virtual	~SolventDescriptor () throw ()
	Destructor.
Assignment
const SolventDescriptor &	operator= (const SolventDescriptor &descriptor) throw ()
	Assignment operator.
void	clear () throw ()
	Clear function.
Accessors
void	setName (const String &name) throw ()
	Set the name.
const String &	getName () const throw ()
	Get the name.
void	setNumberDensity (float number_density) throw ()
	Set the number density.
float	getNumberDensity () const throw ()
	Get the number density of this solvent (in $ A^{-3}$).
void	setSolventAtomDescriptorList (const std::vector< SolventAtomDescriptor > &solvent_atoms) throw ()
	Set the list of solvent atom descriptors.
const std::vector< SolventAtomDescriptor > &	getSolventAtomDescriptorList () const throw ()
	Get the list of atom descriptors.
std::vector< SolventAtomDescriptor > &	getSolventAtomDescriptorList () throw ()
	Get the list of atom descriptors.
Size	getNumberOfAtomTypes () const throw ()
	Get the number of different atom types within a solvent molecule.
const SolventAtomDescriptor &	getAtomDescriptor (Position index) const throw (Exception::IndexOverflow)
	Get atom decriptions by index.
SolventAtomDescriptor &	getAtomDescriptor (Position index) throw (Exception::IndexOverflow)
	Get atom decriptions by index.
Predicates
bool	isValid () const throw ()
	Validity.
bool	operator== (const SolventDescriptor &descriptor) const throw ()
	Equality operator.
Protected Attributes
String	name_
float	number_density_
std::vector< SolventAtomDescriptor >	solvent_atoms_
bool	valid_

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Detailed Description

Solvent Description.

The calculation of van-der-Waals energies requires information about the solvent which is stored in this structure.