/usr/include/BALL/STRUCTURE/radialDistributionFunction.h is in libball1.4-dev 1.4.3~beta1-4.
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// vi: set ts=2:
//
#ifndef BALL_STRUCTURE_RADIALDISTRIBUTIONFUNCTION_H
#define BALL_STRUCTURE_RADIALDISTRIBUTIONFUNCTION_H
#ifndef BALL_MATHS_PPOLYNOMIAL_H
# include <BALL/MATHS/piecewisePolynomial.h>
#endif
namespace BALL
{
/** Radial distribution function.
This class provides an interface for the use of radial distribution
functions. These functions describe the deviation of the number density
in a real fluid from the ideal (isotropic) case. The representation of
such a function is a piecewise polynomial obtained by smoothing spline
fit from molecular dynamics simulation. \par
\ingroup RDF
*/
class BALL_EXPORT RadialDistributionFunction
{
public:
BALL_CREATE(RadialDistributionFunction)
/** @name Constructors and Destructor.
*/
//@{
/** Default constructor.
*/
RadialDistributionFunction()
;
/** Copy constructor.
*/
RadialDistributionFunction(const RadialDistributionFunction& rdf)
;
/** Detailed constructor.
*/
RadialDistributionFunction(const PiecewisePolynomial& polynomial)
;
/** Destructor.
*/
virtual ~RadialDistributionFunction()
;
//@}
/** @name Assignment.
*/
//@{
/** Assignment operator.
*/
const RadialDistributionFunction& operator = (const RadialDistributionFunction& rdf)
;
/** Clear function.
*/
virtual void clear()
;
//@}
/** @name Accessors.
*/
//@{
/** Set the representing PiecewisePolynomial.
*/
void setRepresentation(const PiecewisePolynomial& polynomial)
;
/** Get the representation of the RDF.
*/
const PiecewisePolynomial& getRepresentation() const
;
/** Get the range of the representing function.
*/
const Interval& getRange() const
;
/** Compute the value of the distribution function at a given x.
*/
virtual double operator () (double x) const
;
//@}
/** @name Predicates.
*/
//@{
/** Check, whether a given x is in the range of the RDF.
*/
bool isInRange(double x) const
;
/** Check validity.
*/
bool isValid() const
;
/** Equality operator.
*/
bool operator == (const RadialDistributionFunction& rdf) const
;
//@}
/** Debugging and Diagnostics.
*/
//@{
/** Dumps the whole content of the object.
*/
virtual void dump (std::ostream& s = std::cout, Size depth = 0) const
;
//@}
protected:
/*_ The representation of the RDF.
*/
PiecewisePolynomial representation_;
/*_ The valid flag.
*/
bool valid_;
};
}
#endif // BALL_STRUCTURE_RADIALDISTRIBUTIONFUNCTION_H
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