BALL  1.5.0
Protected Attributes | List of all members
BALL::SolventDescriptor Class Reference

#include <BALL/SOLVATION/solventDescriptor.h>

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
 
SolventAtomDescriptorgetAtomDescriptor (Position index)
 
Predicates
bool isValid () const
 
bool operator== (const SolventDescriptor &descriptor) const
 

Protected Attributes

String name_
 
float number_density_
 
std::vector< SolventAtomDescriptorsolvent_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

◆ SolventDescriptor() [1/3]

BALL::SolventDescriptor::SolventDescriptor ( )

Default constructor

◆ SolventDescriptor() [2/3]

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

Copy constructor

◆ SolventDescriptor() [3/3]

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

Detailed constructor

◆ ~SolventDescriptor()

virtual BALL::SolventDescriptor::~SolventDescriptor ( )
virtual

Destructor

Member Function Documentation

◆ clear()

void BALL::SolventDescriptor::clear ( )

Clear function

◆ getAtomDescriptor() [1/2]

const SolventAtomDescriptor& BALL::SolventDescriptor::getAtomDescriptor ( Position  index) const

Get atom decriptions by index

Exceptions
BALL::Exception::IndexOverflow

◆ getAtomDescriptor() [2/2]

SolventAtomDescriptor& BALL::SolventDescriptor::getAtomDescriptor ( Position  index)

Get atom decriptions by index

Exceptions
BALL::Exception::IndexOverflow

◆ getName()

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

Get the name

◆ getNumberDensity()

float BALL::SolventDescriptor::getNumberDensity ( ) const

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

◆ getNumberOfAtomTypes()

Size BALL::SolventDescriptor::getNumberOfAtomTypes ( ) const

Get the number of different atom types within a solvent molecule

◆ getSolventAtomDescriptorList() [1/2]

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

Get the list of atom descriptors

◆ getSolventAtomDescriptorList() [2/2]

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

Get the list of atom descriptors

◆ isValid()

bool BALL::SolventDescriptor::isValid ( ) const

Validity

◆ operator=()

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

Assignment operator

◆ operator==()

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

Equality operator

◆ setName()

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

Set the name

◆ setNumberDensity()

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

Set the number density

◆ setSolventAtomDescriptorList()

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

Set the list of solvent atom descriptors

Member Data Documentation

◆ name_

String BALL::SolventDescriptor::name_
protected

Definition at line 170 of file solventDescriptor.h.

◆ number_density_

float BALL::SolventDescriptor::number_density_
protected

Definition at line 174 of file solventDescriptor.h.

◆ solvent_atoms_

std::vector<SolventAtomDescriptor> BALL::SolventDescriptor::solvent_atoms_
protected

Definition at line 178 of file solventDescriptor.h.

◆ valid_

bool BALL::SolventDescriptor::valid_
protected

Definition at line 182 of file solventDescriptor.h.