/usr/include/BALL/STRUCTURE/RDFParameter.h is in libball1.4-dev 1.4.3~beta1-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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// 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
{
/** Parametersection for radial distribution function
?????
\ingroup RDF
*/
class BALL_EXPORT RDFParameter
: public ParameterSection
{
public:
BALL_CREATE(RDFParameter)
/** @name Constructors and destructors.
*/
//@{
/** Default constructor
*/
RDFParameter()
;
/** Copy constructor
@param rdf_parameter the RDFParameter instance to copy from
*/
RDFParameter(const RDFParameter& rdf_parameter)
;
/** Destructor
*/
virtual ~RDFParameter()
;
//@}
/** @name Assignment
*/
//@{
/** Assignment operator
@param rdf_parameter the parameter to assign from
@return a const reference to <b> this </b>
*/
const RDFParameter& operator = (const RDFParameter& rdf_parameter)
;
/** Clear method
*/
virtual void clear()
;
//@}
/** @name Accessors
*/
//@{
/** Get the index in dependance of atom types of solute and solvent
@param type_i the type of the solvent atom
@param type_j the type of the solute atom
@return the index of the respective RDF in the list built from the
RDFSections.
*/
Position getIndex(Atom::Type type_i, Atom::Type type_j) const
;
/** Return a radial distribution function determined by type
@param type_i the type of the solvent atom
@param type_j the type of the solute atom
@return the RDF
*/
const RadialDistributionFunction& getRDF(Atom::Type type_i,
Atom::Type type_j) const
;
/** Return a radial distribution function determined by index
@param index the index of the radial distribution function in the
internal list
@return the specified RDF
*/
const RadialDistributionFunction& getRDF(Position index) const
;
//@}
/** Extract the information from the parameter file.
@param parameters a ForceFieldParameters instance
@param section_name the name of the section to be parsed
@return true if the section could be read, false otherwise
*/
virtual bool extractSection(ForceFieldParameters& parameters,
const String& section_name)
;
/** @name Predicates
*/
//@{
/** Find out, whether the parameter file contained a RDF for a special
solute/solvent atom combination.
@param solvent_atom_type the type of the solvent atom
@param solute_atom_type the type of the solute atom
@return true, if there was a definition for this combination of
atom types
*/
bool hasRDF(Atom::Type solvent_atom_type, Atom::Type solute_atom_type)
const ;
/** hasParameters
@see hasRDF
*/
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
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