MoleculeRDFDescriptorCalculator.
More...
#include <MoleculeRDFDescriptorCalculator.hpp>
◆ Atom3DCoordinatesFunction
◆ AtomPairWeightFunction
◆ MoleculeRDFDescriptorCalculator() [1/2]
CDPL::Descr::MoleculeRDFDescriptorCalculator::MoleculeRDFDescriptorCalculator |
( |
| ) |
|
Constructs the MoleculeRDFDescriptorCalculator
instance.
◆ MoleculeRDFDescriptorCalculator() [2/2]
◆ setSmoothingFactor()
void CDPL::Descr::MoleculeRDFDescriptorCalculator::setSmoothingFactor |
( |
double |
factor | ) |
|
Allows to specify the smoothing factor used in the calculation of atom pair RDF contributions.
- Parameters
-
factor | The smoothing factor. |
- Note
- The default value of the smoothing factor is 1.0.
◆ getSmoothingFactor()
double CDPL::Descr::MoleculeRDFDescriptorCalculator::getSmoothingFactor |
( |
| ) |
const |
Returns the smoothing factor used in the calculation of atom pair RDF contributions.
- Returns
- The applied smoothing factor.
◆ setScalingFactor()
void CDPL::Descr::MoleculeRDFDescriptorCalculator::setScalingFactor |
( |
double |
factor | ) |
|
Allows to specify the scaling factor for the RDF code elements.
- Parameters
-
factor | The scaling factor. |
- Note
- The default scaling factor is 1.0.
◆ getScalingFactor()
double CDPL::Descr::MoleculeRDFDescriptorCalculator::getScalingFactor |
( |
| ) |
const |
Returns the scaling factor applied to the RDF code elements.
- Returns
- The applied scaling factor.
◆ setStartRadius()
void CDPL::Descr::MoleculeRDFDescriptorCalculator::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::MoleculeRDFDescriptorCalculator::getStartRadius |
( |
| ) |
const |
Returns the starting value of the radius.
- Returns
- The current radius starting value.
◆ setRadiusIncrement()
void CDPL::Descr::MoleculeRDFDescriptorCalculator::setRadiusIncrement |
( |
double |
radius_inc | ) |
|
Sets the radius step size between successive RDF code elements.
- Parameters
-
radius_inc | The radius step size. |
- Note
- The default radius step size is 0.1Å.
◆ getRadiusIncrement()
double CDPL::Descr::MoleculeRDFDescriptorCalculator::getRadiusIncrement |
( |
| ) |
const |
Returns the radius step size between successive RDF code elements.
- Returns
- The applied radius step size.
◆ setNumSteps()
void CDPL::Descr::MoleculeRDFDescriptorCalculator::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 RDF code vector which is equal to the number of steps plus 1.
- Parameters
-
num_steps | The number of radius incrementation steps. |
- Note
- The default number of steps is 99.
◆ getNumSteps()
std::size_t CDPL::Descr::MoleculeRDFDescriptorCalculator::getNumSteps |
( |
| ) |
const |
Returns the number of performed radius incrementation steps.
- Returns
- The number of performed radius incrementation steps.
◆ setAtom3DCoordinatesFunction()
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::MoleculeRDFDescriptorCalculator::setAtomPairWeightFunction |
( |
const AtomPairWeightFunction & |
func | ) |
|
Allows to specify a custom atom pair weight function.
- Parameters
-
func | A AtomPairWeightFunction instance that wraps the target function. |
◆ enableDistanceToIntervalCenterRounding()
void CDPL::Descr::MoleculeRDFDescriptorCalculator::enableDistanceToIntervalCenterRounding |
( |
bool |
enable | ) |
|
Allows to specify whether atom pair distances should be rounded to the nearest radius interval center.
- Parameters
-
enable | true if pair distances should be rounded, and false otherwise. |
- Note
- The default setting is not to round the atom pair distances.
◆ distanceToIntervalsCenterRoundingEnabled()
bool CDPL::Descr::MoleculeRDFDescriptorCalculator::distanceToIntervalsCenterRoundingEnabled |
( |
| ) |
const |
Tells whether atom pair distances get rounded to the nearest radius interval centers.
- Returns
true
if pair distances get rounded, and false
otherwise.
◆ calculate()
The documentation for this class was generated from the following file: