BALL::SolventDescriptor Class Reference

#include <BALL/SOLVATION/solventDescriptor.h>

List of all members.

Public Member Functions

Constructors and destructor
 SolventDescriptor ()
 SolventDescriptor (const SolventDescriptor &solvent)
 SolventDescriptor (const String &name, float number_density, const std::vector< SolventAtomDescriptor > &atom_list)
virtual ~SolventDescriptor ()
Assignment
const SolventDescriptoroperator= (const SolventDescriptor &descriptor)
void clear ()
Accessors
void setName (const String &name)
const StringgetName () const
void setNumberDensity (float number_density)
float getNumberDensity () const
void setSolventAtomDescriptorList (const std::vector< SolventAtomDescriptor > &solvent_atoms)
const std::vector
< SolventAtomDescriptor > & 
getSolventAtomDescriptorList () const
std::vector
< SolventAtomDescriptor > & 
getSolventAtomDescriptorList ()
Size getNumberOfAtomTypes () const
const SolventAtomDescriptorgetAtomDescriptor (Position index) const throw (Exception::IndexOverflow)
SolventAtomDescriptorgetAtomDescriptor (Position index) throw (Exception::IndexOverflow)
Predicates
bool isValid () const
bool operator== (const SolventDescriptor &descriptor) const

Protected Attributes

String name_
float number_density_
std::vector
< SolventAtomDescriptor
solvent_atoms_
bool valid_

Detailed Description

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


Constructor & Destructor Documentation

BALL::SolventDescriptor::SolventDescriptor ( )

Default constructor

BALL::SolventDescriptor::SolventDescriptor ( const SolventDescriptor solvent)

Copy constructor

BALL::SolventDescriptor::SolventDescriptor ( const String name,
float  number_density,
const std::vector< SolventAtomDescriptor > &  atom_list 
)

Detailed constructor

virtual BALL::SolventDescriptor::~SolventDescriptor ( ) [virtual]

Destructor


Member Function Documentation

void BALL::SolventDescriptor::clear ( )

Clear function

const SolventAtomDescriptor& BALL::SolventDescriptor::getAtomDescriptor ( Position  index) const throw (Exception::IndexOverflow)

Get atom decriptions by index

SolventAtomDescriptor& BALL::SolventDescriptor::getAtomDescriptor ( Position  index) throw (Exception::IndexOverflow)

Get atom decriptions by index

const String& BALL::SolventDescriptor::getName ( ) const

Get the name

float BALL::SolventDescriptor::getNumberDensity ( ) const

Get the number density of this solvent (in $ A^{-3}$)

Size BALL::SolventDescriptor::getNumberOfAtomTypes ( ) const

Get the number of different atom types within a solvent molecule

const std::vector<SolventAtomDescriptor>& BALL::SolventDescriptor::getSolventAtomDescriptorList ( ) const

Get the list of atom descriptors

std::vector<SolventAtomDescriptor>& BALL::SolventDescriptor::getSolventAtomDescriptorList ( )

Get the list of atom descriptors

bool BALL::SolventDescriptor::isValid ( ) const

Validity

const SolventDescriptor& BALL::SolventDescriptor::operator= ( const SolventDescriptor descriptor)

Assignment operator

bool BALL::SolventDescriptor::operator== ( const SolventDescriptor descriptor) const

Equality operator

void BALL::SolventDescriptor::setName ( const String name)

Set the name

void BALL::SolventDescriptor::setNumberDensity ( float  number_density)

Set the number density

void BALL::SolventDescriptor::setSolventAtomDescriptorList ( const std::vector< SolventAtomDescriptor > &  solvent_atoms)

Set the list of solvent atom descriptors


Member Data Documentation