/usr/include/BALL/SOLVATION/solventParameter.h is in libball1.4-dev 1.4.1+20111206-3.
This file is owned by root:root, with mode 0o644.
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// vi: set ts=2:
//
// $Id: solventParameter.h,v 1.17 2005/12/23 17:02:00 amoll Exp $
//
#ifndef BALL_SOLVATION_SOLVENTPARAMETER_H
#define BALL_SOLVATION_SOLVENTPARAMETER_H
#ifndef BALL_SOLVATION_SOLVENTDESCRIPTOR_H
# include <BALL/SOLVATION/solventDescriptor.h>
#endif
#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
{
/** Parameter section for the solvent description.
This class provides parameter file interface for the SolventDescriptor
class ( \link SolventDescriptor SolventDescriptor \endlink ). \par
\ingroup Solvation
*/
class BALL_EXPORT SolventParameter
: public ParameterSection
{
public:
BALL_CREATE(SolventParameter)
/** @name Constructors and destructors.
*/
//@{
/** Default constructor
*/
SolventParameter();
//SolventParameter(Parameters& parameters);
/** Copy constructor
*/
SolventParameter(const SolventParameter& param);
/**
*/
SolventParameter(const AtomTypes& atom_types);
/** Destructor */
virtual ~SolventParameter();
//@}
/** @name Assignment
*/
//@{
/** Assignment operator
*/
const SolventParameter& operator = (const SolventParameter& param);
/** Clear method
*/
virtual void clear();
//@}
/** @name Accessors
*/
//@{
/** Return a SolventDescriptor with the values from the parameter file
*/
const SolventDescriptor& getSolventDescriptor() const;
/** Return a SolventDescriptor with the values from the parameter file.
* Muteable version.
*/
SolventDescriptor& getSolventDescriptor();
/** Return the name of the SolventDescriptor
*/
const String& getSolventName() const;
/** Return the solvents density
*/
const float& getSolventDensity() const;
/** Return the SolventDescription
*/
const std::vector<SolventAtomDescriptor>& getSolventDescription() const;
//@}
/** @name Predicates
*/
//@{
/** Equality operator
*/
bool operator == (const SolventParameter& param) const;
//@}
/**
*/
virtual bool extractSection(Parameters& parameters, const String& section_name);
protected:
/*_ The name of the solvent description freom the INI file
*/
String name_;
/*_ The density of the solvent description freom the INI file
*/
float number_density_;
/*_ The atoms of the solvent description freom the INI file
*/
std::vector<SolventAtomDescriptor> solvent_atoms_;
/*_ The solvent descriptor to be created
*/
SolventDescriptor solvent_descriptor_;
/*_
*/
AtomTypes atom_types_;
};
} // namespace BALL
#endif // BALL_SOLVATION_SOLVENTPARAMETER_H
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