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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_GRAIL_BURIEDNESSGRIDCALCULATOR_HPP
30 #define CDPL_GRAIL_BURIEDNESSGRIDCALCULATOR_HPP
50 template <
typename PT,
typename CT,
typename ST>
95 typedef Internal::Octree<Math::Vector3D, Math::Vector3DArray, double> Octree;
96 typedef std::shared_ptr<Octree> OctreePtr;
97 typedef std::vector<std::size_t> AtomIndexList;
102 AtomIndexList atomIndices;
108 #endif // CDPL_GRAIL_BURIEDNESSGRIDCALCULATOR_HPP
BuriednessGridCalculator & operator=(const BuriednessGridCalculator &calc)
Definition of the class CDPL::Math::VectorArray.
Fragment.
Definition: Fragment.hpp:52
void setNumTestRays(std::size_t num_rays)
std::shared_ptr< BuriednessGridCalculator > SharedPointer
Definition: BuriednessGridCalculator.hpp:64
Definition of a spatial grid data type.
Definition of the class CDPL::GRAIL::BuriednessScore.
double getProbeRadius() const
void setMinVdWSurfaceDistance(double dist)
A common interface for data-structures that support a random access to stored Chem::Atom instances.
Definition: AtomContainer.hpp:55
BuriednessGridCalculator.
Definition: BuriednessGridCalculator.hpp:61
const Chem::Atom3DCoordinatesFunction & getAtom3DCoordinatesFunction() const
void setProbeRadius(double radius)
void calculate(const Chem::AtomContainer &atoms, Grid::DSpatialGrid &grid)
SpatialGrid.
Definition: SpatialGrid.hpp:47
BuriednessGridCalculator()
Definition of the preprocessor macro CDPL_GRAIL_API.
Definition of the class CDPL::Chem::Fragment.
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
double getMinVdWSurfaceDistance() const
BuriednessScore.
Definition: BuriednessScore.hpp:57
std::size_t getNumTestRays() const
The namespace of the Chemical Data Processing Library.
#define CDPL_GRAIL_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
BuriednessGridCalculator(const BuriednessGridCalculator &calc)
Definition of vector data types.
void setAtom3DCoordinatesFunction(const Chem::Atom3DCoordinatesFunction &func)
Specifies a function for the retrieval of atom 3D-coordinates for grid calculation.