BALL  1.4.1
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Protected Attributes
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.

Definition at line 62 of file solventDescriptor.h.


Constructor & Destructor Documentation

Default constructor

Copy constructor

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

Detailed constructor

Destructor


Member Function Documentation

Clear function

Get atom decriptions by index

Get atom decriptions by index

Get the name

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

Get the number of different atom types within a solvent molecule

Get the list of atom descriptors

Get the list of atom descriptors

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

Set the number density

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

Set the list of solvent atom descriptors


Member Data Documentation

Definition at line 170 of file solventDescriptor.h.

Definition at line 174 of file solventDescriptor.h.

Definition at line 178 of file solventDescriptor.h.

Definition at line 182 of file solventDescriptor.h.

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