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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_DESCR_AUTOCORRELATION2DVECTORCALCULATOR_HPP
30 #define CDPL_DESCR_AUTOCORRELATION2DVECTORCALCULATOR_HPP
127 #endif // CDPL_DESCR_AUTOCORRELATION2DVECTORCALCULATOR_HPP
void calculate(const Chem::MolecularGraph &molgraph, Math::DVector &corr_vec)
Calculates the topological autocorrelation vector of the molecular graph molgraph.
Atom.
Definition: Atom.hpp:52
AutoCorrelation2DVectorCalculator(const Chem::MolecularGraph &molgraph, Math::DVector &corr_vec)
Constructs the AutoCorrelation2DVectorCalculator instance and calculates the autocorrelation vector o...
AutoCorrelation2DVectorCalculator()
Constructs the AutoCorrelation2DVectorCalculator instance.
MolecularGraph.
Definition: MolecularGraph.hpp:52
std::size_t getMaxDistance() const
Returns the maximum considered bond path length.
The namespace of the Chemical Data Processing Library.
std::function< double(const Chem::Atom &, const Chem::Atom &)> AtomPairWeightFunction
Type of the generic functor class used to store user-defined atom pair weight functions.
Definition: AutoCorrelation2DVectorCalculator.hpp:68
AutoCorrelation2DVectorCalculator.
Definition: AutoCorrelation2DVectorCalculator.hpp:58
void setAtomPairWeightFunction(const AtomPairWeightFunction &func)
Allows to specify a custom atom pair weight 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.
Definition of vector data types.
void setMaxDistance(std::size_t max_dist)
Allows to specify that maximum bond path length to consider.