BALL  1.4.1
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Public Member Functions | Protected Attributes
BALL::ClaverieParameter Class Reference

#include <BALL/SOLVATION/claverieParameter.h>

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

List of all members.

Public Member Functions

virtual bool extractSection (ForceFieldParameters &parameters, const String &section_name)
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
Predicates
bool operator== (const ClaverieParameter &param) const

Protected Attributes

std::vector< std::pair< float,
float > > 
parameters_
HashMap< Atom::Type, Indexindices_

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

Default constructor

Detailed constructor

Copy constructor

Destructor


Member Function Documentation

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

Clear method

Reimplemented from BALL::ParameterSection.

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

Extract the parameter file section (

See also:
ParameterSection).

Return the indices used for mapping types to numbers

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

Get the parameters for the specified atom types.

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

Return the whole parameter set.

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.

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

Assignment operator

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

Equality operator.


Member Data Documentation

Definition at line 125 of file claverieParameter.h.

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

Definition at line 121 of file claverieParameter.h.

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