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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_DESCR_MOLECULEAUTOCORR3DDESCRIPTORCALCULATOR_HPP
30 #define CDPL_DESCR_MOLECULEAUTOCORR3DDESCRIPTORCALCULATOR_HPP
137 #endif // CDPL_DESCR_MOLECULEAUTOCORR3DDESCRIPTORCALCULATOR_HPP
AutoCorr3DVectorCalculator::Entity3DCoordinatesFunction Atom3DCoordinatesFunction
Definition: MoleculeAutoCorr3DDescriptorCalculator.hpp:61
double getStartRadius() const
Returns the starting value of the radius.
double getRadiusIncrement() const
Returns the radius step size between successive AutoCorr3D code elements.
Atom.
Definition: Atom.hpp:52
void setAtomPairWeightFunction(const AtomPairWeightFunction &func)
Allows to specify a custom atom pair weight function.
std::function< double(const Chem::Atom &, const Chem::Atom &, unsigned int)> AtomPairWeightFunction
Definition: MoleculeAutoCorr3DDescriptorCalculator.hpp:62
Definition of the class CDPL::Descr::AutoCorrelation3DVectorCalculator.
A common interface for data-structures that support a random access to stored Chem::Atom instances.
Definition: AtomContainer.hpp:55
MoleculeAutoCorr3DDescriptorCalculator()
Constructs the MoleculeAutoCorr3DDescriptorCalculator instance.
MoleculeAutoCorr3DDescriptorCalculator.
Definition: MoleculeAutoCorr3DDescriptorCalculator.hpp:56
void setRadiusIncrement(double radius_inc)
Sets the radius step size between successive descriptor vector elements.
void setStartRadius(double start_radius)
Sets the starting value of the radius.
std::size_t getNumSteps() const
Returns the number of performed radius incrementation steps.
std::function< const Math::Vector3D &(const EntityType &)> Entity3DCoordinatesFunction
Type of the generic functor class used to store a user-defined entity 3D coordinates function.
Definition: AutoCorrelation3DVectorCalculator.hpp:73
MoleculeAutoCorr3DDescriptorCalculator(const Chem::AtomContainer &cntnr, Math::DVector &descr)
The namespace of the Chemical Data Processing Library.
void setNumSteps(std::size_t num_steps)
Sets the number of desired radius incrementation steps.
void setAtom3DCoordinatesFunction(const Atom3DCoordinatesFunction &func)
Allows to specify the atom coordinates function.
Definition of the preprocessor macro CDPL_DESCR_API.
#define CDPL_DESCR_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
void calculate(const Chem::AtomContainer &cntnr, Math::DVector &descr)
Definition of vector data types.