Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::Descr::MoleculeRDFDescriptorCalculator Class Reference

MoleculeRDFDescriptorCalculator. More...

#include <MoleculeRDFDescriptorCalculator.hpp>

Public Types

typedef RDFCodeCalculator::Entity3DCoordinatesFunction Atom3DCoordinatesFunction
 
typedef std::function< double(const Chem::Atom &, const Chem::Atom &, unsigned int)> AtomPairWeightFunction
 

Public Member Functions

 MoleculeRDFDescriptorCalculator ()
 Constructs the MoleculeRDFDescriptorCalculator instance. More...
 
 MoleculeRDFDescriptorCalculator (const Chem::AtomContainer &cntnr, Math::DVector &descr)
 
void setSmoothingFactor (double factor)
 Allows to specify the smoothing factor used in the calculation of atom pair RDF contributions. More...
 
double getSmoothingFactor () const
 Returns the smoothing factor used in the calculation of atom pair RDF contributions. More...
 
void setScalingFactor (double factor)
 Allows to specify the scaling factor for the RDF code elements. More...
 
double getScalingFactor () const
 Returns the scaling factor applied to the RDF code elements. More...
 
void setStartRadius (double start_radius)
 Sets the starting value of the radius. More...
 
double getStartRadius () const
 Returns the starting value of the radius. More...
 
void setRadiusIncrement (double radius_inc)
 Sets the radius step size between successive RDF code elements. More...
 
double getRadiusIncrement () const
 Returns the radius step size between successive RDF code elements. More...
 
void setNumSteps (std::size_t num_steps)
 Sets the number of desired radius incrementation steps. More...
 
std::size_t getNumSteps () const
 Returns the number of performed radius incrementation steps. More...
 
void setAtom3DCoordinatesFunction (const Atom3DCoordinatesFunction &func)
 Allows to specify the atom coordinates function. More...
 
void setAtomPairWeightFunction (const AtomPairWeightFunction &func)
 Allows to specify a custom atom pair weight function. More...
 
void enableDistanceToIntervalCenterRounding (bool enable)
 Allows to specify whether atom pair distances should be rounded to the nearest radius interval center. More...
 
bool distanceToIntervalsCenterRoundingEnabled () const
 Tells whether atom pair distances get rounded to the nearest radius interval centers. More...
 
void calculate (const Chem::AtomContainer &cntnr, Math::DVector &descr)
 

Detailed Description

MoleculeRDFDescriptorCalculator.

See also
[CITB, HBMD]

Member Typedef Documentation

◆ Atom3DCoordinatesFunction

◆ AtomPairWeightFunction

Constructor & Destructor Documentation

◆ MoleculeRDFDescriptorCalculator() [1/2]

CDPL::Descr::MoleculeRDFDescriptorCalculator::MoleculeRDFDescriptorCalculator ( )

Constructs the MoleculeRDFDescriptorCalculator instance.

◆ MoleculeRDFDescriptorCalculator() [2/2]

CDPL::Descr::MoleculeRDFDescriptorCalculator::MoleculeRDFDescriptorCalculator ( const Chem::AtomContainer cntnr,
Math::DVector descr 
)

Member Function Documentation

◆ setSmoothingFactor()

void CDPL::Descr::MoleculeRDFDescriptorCalculator::setSmoothingFactor ( double  factor)

Allows to specify the smoothing factor used in the calculation of atom pair RDF contributions.

Parameters
factorThe 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
factorThe 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_radiusThe 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_incThe 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_stepsThe 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()

void CDPL::Descr::MoleculeRDFDescriptorCalculator::setAtom3DCoordinatesFunction ( const Atom3DCoordinatesFunction func)

Allows to specify the atom coordinates function.

Parameters
funcA 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
funcA 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
enabletrue 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()

void CDPL::Descr::MoleculeRDFDescriptorCalculator::calculate ( const Chem::AtomContainer cntnr,
Math::DVector descr 
)

The documentation for this class was generated from the following file: