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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_GRAIL_BURIEDNESSSCORE_HPP
30 #define CDPL_GRAIL_BURIEDNESSSCORE_HPP
60 static constexpr
double DEF_PROBE_RADIUS = 8.0;
61 static constexpr
double DEF_MIN_VDW_SURFACE_DISTANCE = 1.0;
62 static constexpr std::size_t DEF_NUM_TEST_RAYS = 200;
64 BuriednessScore(
double probe_radius = DEF_PROBE_RADIUS,
double min_vdw_surf_dist = DEF_MIN_VDW_SURFACE_DISTANCE,
65 std::size_t num_test_rays = DEF_NUM_TEST_RAYS);
90 void genSphereSurfacePoints();
92 typedef std::vector<Math::Vector3D> PointList;
95 double minVdWSurfaceDist;
96 std::size_t numTestRays;
98 PointList probeSurfPoints;
104 #endif // CDPL_GRAIL_BURIEDNESSSCORE_HPP
double getMinVdWSurfaceDistance() const
void setProbeRadius(double radius)
CVector< double, 3 > Vector3D
A bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:1637
boost::dynamic_bitset BitSet
A dynamic bitset class.
Definition: BitSet.hpp:46
const Chem::Atom3DCoordinatesFunction & getAtom3DCoordinatesFunction() const
void setNumTestRays(std::size_t num_rays)
Definition of the type CDPL::Util::BitSet.
Type definition of a generic wrapper class for storing user-defined Chem::Atom 3D-coordinates functio...
A common interface for data-structures that support a random access to stored Chem::Atom instances.
Definition: AtomContainer.hpp:55
void setMinVdWSurfaceDistance(double dist)
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
BuriednessScore.
Definition: BuriednessScore.hpp:57
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.
BuriednessScore(double probe_radius=DEF_PROBE_RADIUS, double min_vdw_surf_dist=DEF_MIN_VDW_SURFACE_DISTANCE, std::size_t num_test_rays=DEF_NUM_TEST_RAYS)
std::size_t getNumTestRays() const
double getProbeRadius() const
void setAtom3DCoordinatesFunction(const Chem::Atom3DCoordinatesFunction &func)
Specifies a function for the retrieval of atom 3D-coordinates for buriedness calculation.
Definition of vector data types.
double operator()(const Math::Vector3D &pos, const Chem::AtomContainer &atoms)