BALL 1.5.0
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BALL::ClaverieParameter Class Reference

#include <BALL/SOLVATION/claverieParameter.h>

Inheritance diagram for BALL::ClaverieParameter:
BALL::ParameterSection

Public Member Functions

Constructors and destructors.
 ClaverieParameter ()
 
 ClaverieParameter (const Parameters &parameters)
 
 ClaverieParameter (const ClaverieParameter &param)
 
virtual ~ClaverieParameter ()
 
Assignment
const ClaverieParameteroperator= (const ClaverieParameter &param)
 
virtual void clear ()
 
Accessors
bool hasParameters (Atom::Type solvent_type, Atom::Type solute_type) const
 
std::pair< float, floatgetParameters (Atom::Type solvent_type, Atom::Type solute_type) const
 
std::pair< float, floatgetParameters (Atom::Type type) const
 
const ::std::vector< ::std::pair< float, float > > & getParameters () const
 
const HashMap< Atom::Type, Index > & getIndices () 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

std::vector< std::pair< float, float > > parameters_
 
HashMap< Atom::Type, Indexindices_
 
bool operator== (const ClaverieParameter &param) const
 
virtual bool extractSection (ForceFieldParameters &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

ClaverieParameter class. This class provides the parameters needed for the computation of van-der-Waals interaction energies according to the scheme by Huron and Claverie. [missing: units, reference]. Note: Dispersion and repulsion terms are not distinguished.

<>

Definition at line 31 of file claverieParameter.h.

Constructor & Destructor Documentation

◆ ClaverieParameter() [1/3]

BALL::ClaverieParameter::ClaverieParameter ( )

Default constructor

◆ ClaverieParameter() [2/3]

BALL::ClaverieParameter::ClaverieParameter ( const Parameters parameters)

Detailed constructor

◆ ClaverieParameter() [3/3]

BALL::ClaverieParameter::ClaverieParameter ( const ClaverieParameter param)

Copy constructor

◆ ~ClaverieParameter()

virtual BALL::ClaverieParameter::~ClaverieParameter ( )
virtual

Destructor

Member Function Documentation

◆ clear()

virtual void BALL::ClaverieParameter::clear ( )
virtual

Clear method

Reimplemented from BALL::ParameterSection.

◆ extractSection()

virtual bool BALL::ClaverieParameter::extractSection ( ForceFieldParameters parameters,
const String section_name 
)
virtual

Extract the parameter file section (

See also
ParameterSection).

◆ getIndices()

const HashMap< Atom::Type, Index > & BALL::ClaverieParameter::getIndices ( ) const

Return the indices used for mapping types to numbers

◆ getParameters() [1/3]

const ::std::vector< ::std::pair< float, float > > & BALL::ClaverieParameter::getParameters ( ) const

Return the whole parameter set.

◆ getParameters() [2/3]

std::pair< float, float > BALL::ClaverieParameter::getParameters ( Atom::Type  solvent_type,
Atom::Type  solute_type 
) const

Get the parameters for the specified atom types.

◆ getParameters() [3/3]

std::pair< float, float > BALL::ClaverieParameter::getParameters ( Atom::Type  type) const

?????

◆ hasParameters()

bool BALL::ClaverieParameter::hasParameters ( Atom::Type  solvent_type,
Atom::Type  solute_type 
) const

Indicate, whether this parameter set has parameters for the specified atom types.

◆ operator=()

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

Assignment operator

◆ operator==()

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

Equality operator.

Member Data Documentation

◆ indices_

HashMap<Atom::Type, Index> BALL::ClaverieParameter::indices_
protected

Definition at line 125 of file claverieParameter.h.

◆ parameters_

std::vector< std::pair<float, float> > BALL::ClaverieParameter::parameters_
protected

Definition at line 121 of file claverieParameter.h.