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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_ATOMARRAY3DCOORDINATESFUNCTOR_HPP
30 #define CDPL_CHEM_ATOMARRAY3DCOORDINATESFUNCTOR_HPP
55 coordinates(&coords), molGraph(&molgraph) {}
71 #endif // CDPL_CHEM_ATOMARRAY3DCOORDINATESFUNCTOR_HPP
Definition of the preprocessor macro CDPL_CHEM_API.
Definition of the class CDPL::Math::VectorArray.
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
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
const Math::Vector3D & operator()(const Atom &atom) const
Returns the 3D-coordinates of the argument atom.
MolecularGraph.
Definition: MolecularGraph.hpp:52
AtomArray3DCoordinatesFunctor(const Math::Vector3DArray &coords, const MolecularGraph &molgraph)
Definition: AtomArray3DCoordinatesFunctor.hpp:54
The namespace of the Chemical Data Processing Library.
AtomArray3DCoordinatesFunctor.
Definition: AtomArray3DCoordinatesFunctor.hpp:51