AutoCorrelation2DVectorCalculator.
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#include <AutoCorrelation2DVectorCalculator.hpp>
◆ AtomPairWeightFunction
Type of the generic functor class used to store user-defined atom pair weight functions.
The provided atom pair weight function (or function object) is required to take the two atoms (as a const
reference to Chem::Atom) as its arguments and return the weight of the atom pair as a floating-point value of type double
(see [FUNWRP]).
◆ AutoCorrelation2DVectorCalculator() [1/2]
CDPL::Descr::AutoCorrelation2DVectorCalculator::AutoCorrelation2DVectorCalculator |
( |
| ) |
|
Constructs the AutoCorrelation2DVectorCalculator
instance.
◆ AutoCorrelation2DVectorCalculator() [2/2]
Constructs the AutoCorrelation2DVectorCalculator
instance and calculates the autocorrelation vector of the molecular graph molgraph.
The calculated autocorrelation vector can be retrieved by a call to getResult().
- Parameters
-
molgraph | The molecular graph for which to calculate the autocorrelation vector. |
corr_vec | The calculated autocorrelation vector. |
◆ setMaxDistance()
void CDPL::Descr::AutoCorrelation2DVectorCalculator::setMaxDistance |
( |
std::size_t |
max_dist | ) |
|
Allows to specify that maximum bond path length to consider.
- Parameters
-
max_dist | The maximum considered bond path length. |
- Note
- The default value is 0 which signals no path length limit.
◆ getMaxDistance()
std::size_t CDPL::Descr::AutoCorrelation2DVectorCalculator::getMaxDistance |
( |
| ) |
const |
Returns the maximum considered bond path length.
- Returns
- The maximum considered bond path length.
◆ setAtomPairWeightFunction()
void CDPL::Descr::AutoCorrelation2DVectorCalculator::setAtomPairWeightFunction |
( |
const AtomPairWeightFunction & |
func | ) |
|
Allows to specify a custom atom pair weight function.
- Parameters
-
- Note
- The default atom pair weight function returns the product of the atom types (see namespace Chem::AtomType).
◆ calculate()
Calculates the topological autocorrelation vector of the molecular graph molgraph.
The elements of the calculated vector provide the sum of the weights of all atom pairs with a topological distance equal to the element index. The size of the vector is limited by the topological diameter of the molecular graph or the specified maximum considered bond path length (
- See also
- setMaxDistance()).
- Parameters
-
molgraph | The molecular graph for which to calculate the autocorrelation vector. |
corr_vec | The calculated autocorrelation vector. |
The documentation for this class was generated from the following file: