Chemical Data Processing Library C++ API - Version 1.1.1
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AtomRDFCodeCalculator. More...
#include <AtomRDFCodeCalculator.hpp>
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... | |
CDPL::Descr::AtomRDFCodeCalculator::AtomRDFCodeCalculator | ( | ) |
Constructs the AtomRDFCodeCalculator
instance.
CDPL::Descr::AtomRDFCodeCalculator::AtomRDFCodeCalculator | ( | const Chem::AtomContainer & | cntnr, |
Math::DVector & | rdf_code | ||
) |
void CDPL::Descr::AtomRDFCodeCalculator::calculate | ( | const Chem::AtomContainer & | cntnr, |
Math::DVector & | rdf_code | ||
) |