Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | Static Public Attributes | List of all members
CDPL::GRAIL::AtomDensityGridCalculator Class Reference

AtomDensityGridCalculator. More...

#include <AtomDensityGridCalculator.hpp>

Public Types

typedef std::shared_ptr< AtomDensityGridCalculatorSharedPointer
 
typedef std::function< double(const Math::Vector3D &, const Math::Vector3D &, const Chem::Atom &)> DensityFunction
 
typedef std::function< double(const Math::DVector &)> DensityCombinationFunction
 

Public Member Functions

 AtomDensityGridCalculator ()
 
 AtomDensityGridCalculator (const AtomDensityGridCalculator &calc)
 
 AtomDensityGridCalculator (const DensityFunction &func)
 
 AtomDensityGridCalculator (const DensityFunction &density_func, const DensityCombinationFunction &comb_func)
 
void setDistanceCutoff (double dist)
 
double getDistanceCutoff () const
 
void setDensityFunction (const DensityFunction &func)
 
const DensityFunctiongetDensityFunction () const
 
void setDensityCombinationFunction (const DensityCombinationFunction &func)
 
const DensityCombinationFunctiongetDensityCombinationFunction () const
 
void setAtom3DCoordinatesFunction (const Chem::Atom3DCoordinatesFunction &func)
 Specifies a function for the retrieval of atom 3D-coordinates for grid calculation. More...
 
const Chem::Atom3DCoordinatesFunctiongetAtom3DCoordinatesFunction () const
 
void calculate (const Chem::AtomContainer &atoms, Grid::DSpatialGrid &grid)
 
AtomDensityGridCalculatoroperator= (const AtomDensityGridCalculator &calc)
 

Static Public Attributes

static constexpr double DEF_DISTANCE_CUTOFF = 4.5
 

Detailed Description

AtomDensityGridCalculator.

Member Typedef Documentation

◆ SharedPointer

◆ DensityFunction

◆ DensityCombinationFunction

Constructor & Destructor Documentation

◆ AtomDensityGridCalculator() [1/4]

CDPL::GRAIL::AtomDensityGridCalculator::AtomDensityGridCalculator ( )

◆ AtomDensityGridCalculator() [2/4]

CDPL::GRAIL::AtomDensityGridCalculator::AtomDensityGridCalculator ( const AtomDensityGridCalculator calc)

◆ AtomDensityGridCalculator() [3/4]

CDPL::GRAIL::AtomDensityGridCalculator::AtomDensityGridCalculator ( const DensityFunction func)

◆ AtomDensityGridCalculator() [4/4]

CDPL::GRAIL::AtomDensityGridCalculator::AtomDensityGridCalculator ( const DensityFunction density_func,
const DensityCombinationFunction comb_func 
)

Member Function Documentation

◆ setDistanceCutoff()

void CDPL::GRAIL::AtomDensityGridCalculator::setDistanceCutoff ( double  dist)

◆ getDistanceCutoff()

double CDPL::GRAIL::AtomDensityGridCalculator::getDistanceCutoff ( ) const

◆ setDensityFunction()

void CDPL::GRAIL::AtomDensityGridCalculator::setDensityFunction ( const DensityFunction func)

◆ getDensityFunction()

const DensityFunction& CDPL::GRAIL::AtomDensityGridCalculator::getDensityFunction ( ) const

◆ setDensityCombinationFunction()

void CDPL::GRAIL::AtomDensityGridCalculator::setDensityCombinationFunction ( const DensityCombinationFunction func)

◆ getDensityCombinationFunction()

const DensityCombinationFunction& CDPL::GRAIL::AtomDensityGridCalculator::getDensityCombinationFunction ( ) const

◆ setAtom3DCoordinatesFunction()

void CDPL::GRAIL::AtomDensityGridCalculator::setAtom3DCoordinatesFunction ( const Chem::Atom3DCoordinatesFunction func)

Specifies a function for the retrieval of atom 3D-coordinates for grid calculation.

Parameters
funcThe atom 3D-coordinates function.

◆ getAtom3DCoordinatesFunction()

const Chem::Atom3DCoordinatesFunction& CDPL::GRAIL::AtomDensityGridCalculator::getAtom3DCoordinatesFunction ( ) const

◆ calculate()

void CDPL::GRAIL::AtomDensityGridCalculator::calculate ( const Chem::AtomContainer atoms,
Grid::DSpatialGrid grid 
)

◆ operator=()

AtomDensityGridCalculator& CDPL::GRAIL::AtomDensityGridCalculator::operator= ( const AtomDensityGridCalculator calc)

Member Data Documentation

◆ DEF_DISTANCE_CUTOFF

constexpr double CDPL::GRAIL::AtomDensityGridCalculator::DEF_DISTANCE_CUTOFF = 4.5
staticconstexpr

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