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RDFParameter.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_STRUCTURE_RDFPARAMETER_H
#define BALL_STRUCTURE_RDFPARAMETER_H
#ifndef BALL_KERNEL_ATOM_H
# include <BALL/KERNEL/atom.h>
#endif
#ifndef BALL_STRUCTURE_RADIALDISTRIBUTIONFUNCTION_H
# include <BALL/STRUCTURE/radialDistributionFunction.h>
#endif
#ifndef BALL_FORMAT_PARAMETERSECTION_H
# include <BALL/FORMAT/parameterSection.h>
#endif
#ifndef BALL_MOLMEC_PARAMETERS_FORCEFIELDPARAMETERS_H
# include <BALL/MOLMEC/PARAMETER/forceFieldParameters.h>
#endif
namespace BALL
{
class BALL_EXPORT RDFParameter
: public ParameterSection
{
public:
BALL_CREATE(RDFParameter)
RDFParameter()
;
RDFParameter(const RDFParameter& rdf_parameter)
;
virtual ~RDFParameter()
;
const RDFParameter& operator = (const RDFParameter& rdf_parameter)
;
virtual void clear()
;
Position getIndex(Atom::Type type_i, Atom::Type type_j) const
;
const RadialDistributionFunction& getRDF(Atom::Type type_i,
Atom::Type type_j) const
;
const RadialDistributionFunction& getRDF(Position index) const
;
virtual bool extractSection(ForceFieldParameters& parameters,
const String& section_name)
;
bool hasRDF(Atom::Type solvent_atom_type, Atom::Type solute_atom_type)
const ;
bool hasParameters(Atom::Type solvent_atom_type,
Atom::Type solute_atom_type) const
;
protected:
/*_ The vector containing all the read RDF representations */
std::vector<RadialDistributionFunction> rdf_list_;
/*_ This maps Atom:Types to Indices of rdf_list_ */
HashMap< Atom::Type, HashMap<Atom::Type, Position> > rdf_indices_;
};
} // namespace BALL
#endif // BALL__RDFPARAMETER_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
atom.h
BALL::Atom
Definition atom.h:90
BALL::ForceFieldParameters
Definition forceFieldParameters.h:31
BALL::HashMap
HashMap class based on the STL map (containing serveral convenience functions).
Definition hashMap.h:74
BALL::ParameterSection::ParameterSection
ParameterSection()
BALL::RDFParameter::extractSection
virtual bool extractSection(ForceFieldParameters &parameters, const String &section_name)
BALL::RDFParameter::clear
virtual void clear()
BALL::RDFParameter::getRDF
const RadialDistributionFunction & getRDF(Atom::Type type_i, Atom::Type type_j) const
BALL::RDFParameter::hasRDF
bool hasRDF(Atom::Type solvent_atom_type, Atom::Type solute_atom_type) const
BALL::RDFParameter::RDFParameter
RDFParameter()
BALL::RDFParameter::rdf_indices_
HashMap< Atom::Type, HashMap< Atom::Type, Position > > rdf_indices_
Definition RDFParameter.h:146
BALL::RDFParameter::rdf_list_
std::vector< RadialDistributionFunction > rdf_list_
Definition RDFParameter.h:143
BALL::RDFParameter::hasParameters
bool hasParameters(Atom::Type solvent_atom_type, Atom::Type solute_atom_type) const
BALL::RDFParameter::getIndex
Position getIndex(Atom::Type type_i, Atom::Type type_j) const
BALL::RadialDistributionFunction
Definition radialDistributionFunction.h:23
BALL::String
Definition string.h:57
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
forceFieldParameters.h
BALL
Definition constants.h:13
BALL::Position
BALL_SIZE_TYPE Position
Definition COMMON/global.h:140
std
STL namespace.
parameterSection.h
radialDistributionFunction.h