29 #ifndef CDPL_CHEM_ENTITY3DFUNCTIONS_HPP
30 #define CDPL_CHEM_ENTITY3DFUNCTIONS_HPP
Definition of the preprocessor macro CDPL_CHEM_API.
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Definition of vector data types.
Base class for objects that have a position in 3D space (e.g. Chem::Atom and Chem::Feature).
Definition: Entity3D.hpp:46
CDPL_CHEM_API void clear3DCoordinates(Entity3D &entity)
Removes the Chem::Entity3DProperty::COORDINATES_3D property from entity.
CDPL_CHEM_API void set3DCoordinates(Entity3DContainer &cntnr, const Math::Vector3DArray &coords)
Sets the 3D coordinates of the entities of cntnr from coords.
CDPL_CHEM_API bool has3DCoordinates(const Entity3D &entity)
Tells whether entity carries the Chem::Entity3DProperty::COORDINATES_3D property.
CDPL_CHEM_API void get3DCoordinates(const AtomContainer &cntnr, Math::Vector3DArray &coords, const Atom3DCoordinatesFunction &coords_func, bool append=false)
Extracts the 3D coordinates of all atoms in cntnr into coords using the per-atom coordinate lookup fu...
CVector< double, 3 > Vector3D
Bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:2937
The namespace of the Chemical Data Processing Library.