Chemical Data Processing Library C++ API - Version 1.1.1
Public Member Functions | List of all members
CDPL::Descr::AtomRDFCodeCalculator Class Reference

AtomRDFCodeCalculator. More...

#include <AtomRDFCodeCalculator.hpp>

+ Inheritance diagram for CDPL::Descr::AtomRDFCodeCalculator:

Public Member Functions

 AtomRDFCodeCalculator ()
 Constructs the AtomRDFCodeCalculator instance. More...
 
 AtomRDFCodeCalculator (const Chem::AtomContainer &cntnr, Math::DVector &rdf_code)
 
void calculate (const Chem::AtomContainer &cntnr, Math::DVector &rdf_code)
 
- Public Member Functions inherited from CDPL::Descr::RDFCodeCalculator< Chem::Atom >
 RDFCodeCalculator ()
 Constructs the RDFCodeCalculator instance. More...
 
void setSmoothingFactor (double factor)
 Allows to specify the smoothing factor used in the calculation of entity pair RDF contributions. More...
 
double getSmoothingFactor () const
 Returns the smoothing factor used in the calculation of entity pair RDF contributions. More...
 
void setScalingFactor (double factor)
 Allows to specify the scaling factor for the RDF code elements. More...
 
double getScalingFactor () const
 Returns the scaling factor applied to the RDF code elements. More...
 
void setStartRadius (double start_radius)
 Sets the starting value of the radius. More...
 
double getStartRadius () const
 Returns the starting value of the radius. More...
 
void setRadiusIncrement (double radius_inc)
 Sets the radius step size between successive RDF code elements. More...
 
double getRadiusIncrement () const
 Returns the radius step size between successive RDF code elements. More...
 
void setNumSteps (std::size_t num_steps)
 Sets the number of desired radius incrementation steps. More...
 
std::size_t getNumSteps () const
 Returns the number of performed radius incrementation steps. More...
 
void setEntityPairWeightFunction (const EntityPairWeightFunction &func)
 Allows to specify a custom entity pair weight function. More...
 
void setEntity3DCoordinatesFunction (const Entity3DCoordinatesFunction &func)
 Allows to specify the entity 3D coordinates function. More...
 
void enableDistanceToIntervalCenterRounding (bool enable)
 Allows to specify whether entity pair distances should be rounded to the nearest radius interval center. More...
 
bool distanceToIntervalsCenterRoundingEnabled () const
 Tells whether entity pair distances get rounded to the nearest radius interval centers. More...
 
void calculate (Iter beg, Iter end, Vec &rdf_code)
 Calculates the RDF code of an entity sequence. More...
 

Additional Inherited Members

- Public Types inherited from CDPL::Descr::RDFCodeCalculator< Chem::Atom >
typedef Chem::Atom EntityType
 
typedef std::function< double(const EntityType &, const EntityType &)> EntityPairWeightFunction
 Type of the generic functor class used to store a user-defined entity pair weight function. More...
 
typedef std::function< const Math::Vector3D &(const EntityType &)> Entity3DCoordinatesFunction
 Type of the generic functor class used to store a user-defined entity 3D coordinates function. More...
 

Detailed Description

AtomRDFCodeCalculator.

See also
[CITB, HBMD]

Constructor & Destructor Documentation

◆ AtomRDFCodeCalculator() [1/2]

CDPL::Descr::AtomRDFCodeCalculator::AtomRDFCodeCalculator ( )

Constructs the AtomRDFCodeCalculator instance.

◆ AtomRDFCodeCalculator() [2/2]

CDPL::Descr::AtomRDFCodeCalculator::AtomRDFCodeCalculator ( const Chem::AtomContainer cntnr,
Math::DVector rdf_code 
)

Member Function Documentation

◆ calculate()

void CDPL::Descr::AtomRDFCodeCalculator::calculate ( const Chem::AtomContainer cntnr,
Math::DVector rdf_code 
)

The documentation for this class was generated from the following file: