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Chemical Data Processing Library C++ API - Version 1.1.1
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Chemical Data Processing Library C++ API - Version 1.1.1
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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... | |
| 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 | ||
| ) |
1.8.20