BALL  1.4.1
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Public Member Functions | Protected Attributes | List of all members
BALL::SolventParameter Class Reference

#include <BALL/SOLVATION/solventParameter.h>

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

Public Member Functions

virtual bool extractSection (Parameters &parameters, const String &section_name)
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
Predicates
bool operator== (const SolventParameter &param) const
- Public Member Functions inherited from BALL::ParameterSection
 ParameterSection ()
 ParameterSection (const ParameterSection &parameter_section)
virtual ~ParameterSection ()
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

Protected Attributes

String name_
float number_density_
std::vector
< SolventAtomDescriptor
solvent_atoms_
SolventDescriptor solvent_descriptor_
AtomTypes atom_types_
- 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_

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

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

BALL::SolventParameter::SolventParameter ( )

Default constructor

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

Copy constructor

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

Destructor

Member Function Documentation

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

Clear method

Reimplemented from BALL::ParameterSection.

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

Reads a parameter section from an INI file. This method reads the section given in section_name from ini_file, interprets (if given) a format line, reads the data from this section according to the format, and builds some datastructures for fast and easy acces to the data.

Parameters
parametersthe parameters defining the inifile to be read from
section_namethe name of the section to be read (without the squared brackets)
Returns
bool - true if the section could be read, false otherwise

Reimplemented from BALL::ParameterSection.

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

Return the solvents density

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

Return the SolventDescription

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

Return a SolventDescriptor with the values from the parameter file

SolventDescriptor& BALL::SolventParameter::getSolventDescriptor ( )

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

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

Return the name of the SolventDescriptor

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

Assignment operator

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

Equality operator

Member Data Documentation

AtomTypes BALL::SolventParameter::atom_types_
protected

Definition at line 138 of file solventParameter.h.

String BALL::SolventParameter::name_
protected

Definition at line 122 of file solventParameter.h.

float BALL::SolventParameter::number_density_
protected

Definition at line 126 of file solventParameter.h.

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

Definition at line 130 of file solventParameter.h.

SolventDescriptor BALL::SolventParameter::solvent_descriptor_
protected

Definition at line 134 of file solventParameter.h.