BALL 1.5.0
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BALL::SolventParameter Class Reference

#include <BALL/SOLVATION/solventParameter.h>

Inheritance diagram for BALL::SolventParameter:
BALL::ParameterSection

Public Member Functions

Constructors and destructors.
 SolventParameter ()
 
 SolventParameter (const SolventParameter &param)
 
 SolventParameter (const AtomTypes &atom_types)
 
virtual ~SolventParameter ()
 
Assignment
const SolventParameteroperator= (const SolventParameter &param)
 
virtual void clear ()
 
Accessors
const SolventDescriptorgetSolventDescriptor () const
 
SolventDescriptorgetSolventDescriptor ()
 
const StringgetSolventName () const
 
const floatgetSolventDensity () const
 
const std::vector< SolventAtomDescriptor > & getSolventDescription () const
 
- Public Member Functions inherited from BALL::ParameterSection
 ParameterSection ()
 
 ParameterSection (const ParameterSection &parameter_section)
 
virtual ~ParameterSection ()
 
bool extractSection (Parameters &parameters, const String &section_name)
 
const StringgetSectionName () const
 
const StringgetValue (const String &key, const String &variable) const
 
bool has (const String &key, const String &variable) const
 
bool has (const String &key) const
 
bool hasVariable (const String &variable) const
 
Position getColumnIndex (const String &variable) const
 
Size getNumberOfVariables () const
 
Size getNumberOfKeys () const
 
const StringgetValue (Position key_index, Position variable_index) const
 
const StringgetKey (Position key_index) const
 
const ParameterSectionoperator= (const ParameterSection &section)
 
virtual bool isValid () const
 
bool operator== (const ParameterSection &parameter_section) const
 

Predicates

String name_
 
float number_density_
 
std::vector< SolventAtomDescriptorsolvent_atoms_
 
SolventDescriptor solvent_descriptor_
 
AtomTypes atom_types_
 
bool operator== (const SolventParameter &param) const
 
virtual bool extractSection (Parameters &parameters, const String &section_name)
 

Additional Inherited Members

- Public Types inherited from BALL::ParameterSection
enum  { MAX_FIELDS = 20 }
 
- Public Attributes inherited from BALL::ParameterSection
Options options
 
- Static Public Attributes inherited from BALL::ParameterSection
static const String UNDEFINED
 
- Protected Attributes inherited from BALL::ParameterSection
String section_name_
 
String format_line_
 
StringHashMap< Indexsection_entries_
 
StringHashMap< Indexvariable_names_
 
std::vector< Stringentries_
 
std::vector< Stringkeys_
 
Size number_of_variables_
 
std::vector< floatversion_
 
bool valid_
 

Detailed Description

Parameter section for the solvent description. This class provides parameter file interface for the SolventDescriptor class ( SolventDescriptor ).

Definition at line 33 of file solventParameter.h.

Constructor & Destructor Documentation

◆ SolventParameter() [1/3]

BALL::SolventParameter::SolventParameter ( )

Default constructor

◆ SolventParameter() [2/3]

BALL::SolventParameter::SolventParameter ( const SolventParameter param)

Copy constructor

◆ SolventParameter() [3/3]

BALL::SolventParameter::SolventParameter ( const AtomTypes atom_types)

◆ ~SolventParameter()

virtual BALL::SolventParameter::~SolventParameter ( )
virtual

Destructor

Member Function Documentation

◆ clear()

virtual void BALL::SolventParameter::clear ( )
virtual

Clear method

Reimplemented from BALL::ParameterSection.

◆ extractSection()

virtual bool BALL::SolventParameter::extractSection ( Parameters parameters,
const String section_name 
)
virtual

◆ getSolventDensity()

const float & BALL::SolventParameter::getSolventDensity ( ) const

Return the solvents density

◆ getSolventDescription()

const std::vector< SolventAtomDescriptor > & BALL::SolventParameter::getSolventDescription ( ) const

Return the SolventDescription

◆ getSolventDescriptor() [1/2]

SolventDescriptor & BALL::SolventParameter::getSolventDescriptor ( )

Return a SolventDescriptor with the values from the parameter file. Muteable version.

◆ getSolventDescriptor() [2/2]

const SolventDescriptor & BALL::SolventParameter::getSolventDescriptor ( ) const

Return a SolventDescriptor with the values from the parameter file

◆ getSolventName()

const String & BALL::SolventParameter::getSolventName ( ) const

Return the name of the SolventDescriptor

◆ operator=()

const SolventParameter & BALL::SolventParameter::operator= ( const SolventParameter param)

Assignment operator

◆ operator==()

bool BALL::SolventParameter::operator== ( const SolventParameter param) const

Equality operator

Member Data Documentation

◆ atom_types_

AtomTypes BALL::SolventParameter::atom_types_
protected

Definition at line 138 of file solventParameter.h.

◆ name_

String BALL::SolventParameter::name_
protected

Definition at line 122 of file solventParameter.h.

◆ number_density_

float BALL::SolventParameter::number_density_
protected

Definition at line 126 of file solventParameter.h.

◆ solvent_atoms_

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

Definition at line 130 of file solventParameter.h.

◆ solvent_descriptor_

SolventDescriptor BALL::SolventParameter::solvent_descriptor_
protected

Definition at line 134 of file solventParameter.h.