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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_GRAIL_ATOMDENSITYGRIDCALCULATOR_HPP
30 #define CDPL_GRAIL_ATOMDENSITYGRIDCALCULATOR_HPP
51 template <
typename PT,
typename CT,
typename ST>
72 static constexpr
double DEF_DISTANCE_CUTOFF = 4.5;
112 typedef Internal::Octree<Math::Vector3D, Math::Vector3DArray, double> Octree;
113 typedef std::shared_ptr<Octree> OctreePtr;
114 typedef std::vector<std::size_t> AtomIndexList;
123 AtomIndexList atomIndices;
128 #endif // CDPL_GRAIL_ATOMDENSITYGRIDCALCULATOR_HPP
void setDensityFunction(const DensityFunction &func)
Definition of the class CDPL::Math::VectorArray.
AtomDensityGridCalculator()
void calculate(const Chem::AtomContainer &atoms, Grid::DSpatialGrid &grid)
CVector< double, 3 > Vector3D
A bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:1637
AtomDensityGridCalculator(const AtomDensityGridCalculator &calc)
AtomDensityGridCalculator.
Definition: AtomDensityGridCalculator.hpp:69
Atom.
Definition: Atom.hpp:52
std::function< double(const Math::Vector3D &, const Math::Vector3D &, const Chem::Atom &)> DensityFunction
Definition: AtomDensityGridCalculator.hpp:76
Definition of a spatial grid data type.
void setDensityCombinationFunction(const DensityCombinationFunction &func)
Type definition of a generic wrapper class for storing user-defined Chem::Atom 3D-coordinates functio...
const DensityCombinationFunction & getDensityCombinationFunction() const
A common interface for data-structures that support a random access to stored Chem::Atom instances.
Definition: AtomContainer.hpp:55
std::function< double(const Math::DVector &)> DensityCombinationFunction
Definition: AtomDensityGridCalculator.hpp:77
void setDistanceCutoff(double dist)
AtomDensityGridCalculator & operator=(const AtomDensityGridCalculator &calc)
SpatialGrid.
Definition: SpatialGrid.hpp:47
const Chem::Atom3DCoordinatesFunction & getAtom3DCoordinatesFunction() const
Definition of the preprocessor macro CDPL_GRAIL_API.
std::function< const Math::Vector3D &(const Chem::Atom &)> Atom3DCoordinatesFunction
A generic wrapper class used to store a user-defined Chem::Atom 3D-coordinates function.
Definition: Atom3DCoordinatesFunction.hpp:43
The namespace of the Chemical Data Processing Library.
AtomDensityGridCalculator(const DensityFunction &density_func, const DensityCombinationFunction &comb_func)
std::shared_ptr< AtomDensityGridCalculator > SharedPointer
Definition: AtomDensityGridCalculator.hpp:74
void setAtom3DCoordinatesFunction(const Chem::Atom3DCoordinatesFunction &func)
Specifies a function for the retrieval of atom 3D-coordinates for grid calculation.
const DensityFunction & getDensityFunction() const
#define CDPL_GRAIL_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
AtomDensityGridCalculator(const DensityFunction &func)
Definition of vector data types.
double getDistanceCutoff() const