/usr/include/BALL/SOLVATION/claverieParameter.h is in libball1.4-dev 1.4.1+20111206-3.
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// vi: set ts=2:
//
// $Id: claverieParameter.h,v 1.15 2005/12/23 17:01:59 amoll Exp $
//
#ifndef BALL_SOLVATION_CLAVERIEPARAMETER_H
#define BALL_SOLVATION_CLAVERIEPARAMETER_H
#ifndef BALL_FORMAT_PARAMETERS_H
# include <BALL/FORMAT/parameters.h>
#endif
#ifndef BALL_FORMAT_PARAMETERSECTION_H
# include <BALL/FORMAT/parameterSection.h>
#endif
#ifndef BALL_MOLMEC_PARAMETER_FORCEFIELDPARAMETERS_H
# include <BALL/MOLMEC/PARAMETER/forceFieldParameters.h>
#endif
namespace BALL
{
/** 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].
<b>Note:</b> Dispersion and repulsion terms are <b>not</b> distinguished. \par
\ingroup Solvation
*/
class BALL_EXPORT ClaverieParameter
: public ParameterSection
{
public:
BALL_CREATE(ClaverieParameter)
/** @name Constructors and destructors.
*/
//@{
/** Default constructor
*/
ClaverieParameter();
/** Detailed constructor
*/
ClaverieParameter(const Parameters& parameters)
;
/** Copy constructor
*/
ClaverieParameter(const ClaverieParameter& param);
/** Destructor
*/
virtual ~ClaverieParameter();
//@}
/** @name Assignment
*/
//@{
/** Assignment operator
*/
const ClaverieParameter& operator = (const ClaverieParameter& param);
/** Clear method
*/
virtual void clear();
//@}
/** @name Accessors
*/
//@{
/** Indicate, whether this parameter set has parameters for the
specified atom types.
*/
bool hasParameters(Atom::Type solvent_type, Atom::Type solute_type) const;
/** Get the parameters for the specified atom types.
*/
std::pair<float, float> getParameters(Atom::Type solvent_type,
Atom::Type solute_type) const;
/** ?????
*/
std::pair<float, float> getParameters(Atom::Type type) const;
/** Return the whole parameter set.
*/
const ::std::vector< ::std::pair<float, float> >& getParameters() const;
/** Return the indices used for mapping types to numbers
*/
const HashMap<Atom::Type, Index>& getIndices() const;
//@}
/** @name Predicates
*/
//@{
/** Equality operator.
*/
bool operator == (const ClaverieParameter& param) const;
//@}
/** Extract the parameter file section (@see ParameterSection).
*/
virtual bool extractSection(ForceFieldParameters& parameters,
const String& section_name);
protected:
/*_ This vector contains the paramaters that were read from the
parameter file
*/
std::vector< std::pair<float, float> > parameters_;
/*_ Here the atom types are mapped to the indices of the vector
*/
HashMap<Atom::Type, Index> indices_;
};
} // namespace BALL
#endif // BALL_SOLVATION_CLAVERIEPARAMETER_H
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