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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_GRAIL_GENERALIZEDBELLATOMDENSITY_HPP
30 #define CDPL_GRAIL_GENERALIZEDBELLATOMDENSITY_HPP
55 static constexpr
double DEF_PROBE_RADIUS = 0.0;
56 static constexpr
double DEF_RADIUS_SCALING_FACTOR = 1.0;
59 probeRadius(probe_radius), radiusScalingFactor(rad_scaling_factor) {}
69 double radiusScalingFactor;
74 #endif // CDPL_GRAIL_GENERALIZEDBELLATOMDENSITY_HPP
CVector< double, 3 > Vector3D
A bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:1637
Atom.
Definition: Atom.hpp:52
GeneralizedBellAtomDensity.
Definition: GeneralizedBellAtomDensity.hpp:52
double getProbeRadius() const
double operator()(const Math::Vector3D &pos, const Math::Vector3D &atom_pos, const Chem::Atom &atom) const
Definition of the preprocessor macro CDPL_GRAIL_API.
GeneralizedBellAtomDensity(double probe_radius=DEF_PROBE_RADIUS, double rad_scaling_factor=DEF_RADIUS_SCALING_FACTOR)
Definition: GeneralizedBellAtomDensity.hpp:58
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.
double getRadiusScalingFactor() const
Definition of vector data types.