|
Chemical Data Processing Library C++ API - Version 1.1.1
|
Go to the documentation of this file.
29 #ifndef CDPL_DESCR_ATOMCONTAINERFUNCTIONS_HPP
30 #define CDPL_DESCR_ATOMCONTAINERFUNCTIONS_HPP
54 #endif // CDPL_DESCR_ATOMCONTAINERFUNCTIONS_HPP
CDPL_DESCR_API double calcGeometricalRadius(const Chem::AtomContainer &cntnr, const Chem::Atom3DCoordinatesFunction &coords_func)
CDPL_DESCR_API double calcGeometricalDiameter(const Chem::AtomContainer &cntnr, const Chem::Atom3DCoordinatesFunction &coords_func)
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
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.
Definition of the preprocessor macro CDPL_DESCR_API.
#define CDPL_DESCR_API
Tells the compiler/linker which classes, functions and variables are part of the library API.