MoleculeAutoCorr3DDescriptorCalculator.
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#include <MoleculeAutoCorr3DDescriptorCalculator.hpp>
◆ Atom3DCoordinatesFunction
◆ AtomPairWeightFunction
◆ MoleculeAutoCorr3DDescriptorCalculator() [1/2]
CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::MoleculeAutoCorr3DDescriptorCalculator |
( |
| ) |
|
Constructs the MoleculeAutoCorr3DDescriptorCalculator
instance.
◆ MoleculeAutoCorr3DDescriptorCalculator() [2/2]
◆ setStartRadius()
void CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::setStartRadius |
( |
double |
start_radius | ) |
|
Sets the starting value of the radius.
- Parameters
-
start_radius | The starting value of the radius. |
- Note
- The default starting radius is 0.0Å.
◆ getStartRadius()
double CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::getStartRadius |
( |
| ) |
const |
Returns the starting value of the radius.
- Returns
- The current radius starting value.
◆ setRadiusIncrement()
void CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::setRadiusIncrement |
( |
double |
radius_inc | ) |
|
Sets the radius step size between successive descriptor vector elements.
- Parameters
-
radius_inc | The radius step size. |
- Note
- The default radius step size is 0.1Å.
◆ getRadiusIncrement()
double CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::getRadiusIncrement |
( |
| ) |
const |
Returns the radius step size between successive AutoCorr3D code elements.
- Returns
- The applied radius step size.
◆ setNumSteps()
void CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::setNumSteps |
( |
std::size_t |
num_steps | ) |
|
Sets the number of desired radius incrementation steps.
The number of performed radius incrementation steps defines the size of the calculated descriptor vector which is equal to the number of steps.
- Parameters
-
num_steps | The number of radius incrementation steps. |
- Note
- The default number of steps is 99.
◆ getNumSteps()
std::size_t CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::getNumSteps |
( |
| ) |
const |
Returns the number of performed radius incrementation steps.
- Returns
- The number of performed radius incrementation steps.
◆ setAtom3DCoordinatesFunction()
void CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::setAtom3DCoordinatesFunction |
( |
const Atom3DCoordinatesFunction & |
func | ) |
|
Allows to specify the atom coordinates function.
- Parameters
-
func | A Atom3DCoordinatesFunction instance that wraps the target function. |
- Note
- The coordinates function must be specified before calling calculate(), otherwise a zero distance for each atom pair will be used for the calculation.
◆ setAtomPairWeightFunction()
void CDPL::Descr::MoleculeAutoCorr3DDescriptorCalculator::setAtomPairWeightFunction |
( |
const AtomPairWeightFunction & |
func | ) |
|
Allows to specify a custom atom pair weight function.
- Parameters
-
func | A AtomPairWeightFunction instance that wraps the target function. |
◆ calculate()
The documentation for this class was generated from the following file: