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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_ENTITY3DCONTAINERFUNCTIONS_HPP
30 #define CDPL_CHEM_ENTITY3DCONTAINERFUNCTIONS_HPP
43 class Entity3DContainer;
71 #endif // CDPL_CHEM_ENTITY3DCONTAINERFUNCTIONS_HPP
Definition of the preprocessor macro CDPL_CHEM_API.
Definition of the class CDPL::Math::VectorArray.
CDPL_CHEM_API void set3DCoordinates(Entity3DContainer &cntnr, const Math::Vector3DArray &coords)
#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
CDPL_CHEM_API bool calcCentroid(const AtomContainer &cntnr, const Atom3DCoordinatesFunction &coords_func, Math::Vector3D &ctr)
A common interface for data-structures that support a random access to stored Chem::Entity3D instance...
Definition: Entity3DContainer.hpp:53
CDPL_CHEM_API bool align3DCoordinates(Entity3DContainer &cntnr, const Entity3DContainer &ref_entities, const Math::Vector3DArray &ref_coords)
CDPL_CHEM_API bool insideBoundingBox(const AtomContainer &cntnr, const Math::Vector3D &min, const Math::Vector3D &max, const Atom3DCoordinatesFunction &coords_func)
CDPL_CHEM_API void transform3DCoordinates(Entity3DContainer &cntnr, const Math::Matrix4D &mtx)
The namespace of the Chemical Data Processing Library.
CDPL_CHEM_API bool intersectsBoundingBox(const AtomContainer &cntnr, const Math::Vector3D &min, const Math::Vector3D &max, const Atom3DCoordinatesFunction &coords_func)
Definition of matrix data types.
CDPL_CHEM_API void calcGeometricalDistanceMatrix(const Entity3DContainer &cntnr, Math::DMatrix &mtx)
CDPL_CHEM_API void calcBoundingBox(const AtomContainer &cntnr, Math::Vector3D &min, Math::Vector3D &max, const Atom3DCoordinatesFunction &coords_func, bool reset=true)
CDPL_CHEM_API void get3DCoordinates(const AtomContainer &cntnr, Math::Vector3DArray &coords, const Atom3DCoordinatesFunction &coords_func, bool append=false)