Chemical Data Processing Library C++ API - Version 1.1.1
Chem/Entity3DContainerFunctions.hpp
Go to the documentation of this file.
1 /*
2  * Entity3DContainerFunctions.hpp
3  *
4  * This file is part of the Chemical Data Processing Toolkit
5  *
6  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
7  *
8  * This library is free software; you can redistribute it and/or
9  * modify it under the terms of the GNU Lesser General Public
10  * License as published by the Free Software Foundation; either
11  * version 2 of the License, or (at your option) any later version.
12  *
13  * This library is distributed in the hope that it will be useful,
14  * but WITHOUT ANY WARRANTY; without even the implied warranty of
15  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16  * Lesser General Public License for more details.
17  *
18  * You should have received a copy of the GNU Lesser General Public License
19  * along with this library; see the file COPYING. If not, write to
20  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
21  * Boston, MA 02111-1307, USA.
22  */
23 
29 #ifndef CDPL_CHEM_ENTITY3DCONTAINERFUNCTIONS_HPP
30 #define CDPL_CHEM_ENTITY3DCONTAINERFUNCTIONS_HPP
31 
32 #include "CDPL/Chem/APIPrefix.hpp"
34 #include "CDPL/Math/Matrix.hpp"
35 
36 
37 namespace CDPL
38 {
39 
40  namespace Chem
41  {
42 
43  class Entity3DContainer;
44 
45 
47 
48 
49  CDPL_CHEM_API void get3DCoordinates(const Entity3DContainer& cntnr, Math::Vector3DArray& coords, bool append = false);
50 
52 
54 
55  /*
56  * \since 1.1
57  */
58  CDPL_CHEM_API bool align3DCoordinates(Entity3DContainer& cntnr, const Entity3DContainer& ref_entities, const Math::Vector3DArray& ref_coords);
59 
60 
62 
63  CDPL_CHEM_API void calcBoundingBox(const Entity3DContainer& cntnr, Math::Vector3D& min, Math::Vector3D& max, bool reset = true);
64 
66 
68  } // namespace Chem
69 } // namespace CDPL
70 
71 #endif // CDPL_CHEM_ENTITY3DCONTAINERFUNCTIONS_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CHEM_API.
CMatrix< double, 4, 4 >
VectorArray.hpp
Definition of the class CDPL::Math::VectorArray.
CDPL::Chem::set3DCoordinates
CDPL_CHEM_API void set3DCoordinates(Entity3DContainer &cntnr, const Math::Vector3DArray &coords)
CDPL_CHEM_API
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Math::Vector3D
CVector< double, 3 > Vector3D
A bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:1637
CDPL::Chem::calcCentroid
CDPL_CHEM_API bool calcCentroid(const AtomContainer &cntnr, const Atom3DCoordinatesFunction &coords_func, Math::Vector3D &ctr)
CDPL::Chem::Entity3DContainer
A common interface for data-structures that support a random access to stored Chem::Entity3D instance...
Definition: Entity3DContainer.hpp:53
VectorArray< Vector3D >
CDPL::Chem::align3DCoordinates
CDPL_CHEM_API bool align3DCoordinates(Entity3DContainer &cntnr, const Entity3DContainer &ref_entities, const Math::Vector3DArray &ref_coords)
CDPL::Math::Matrix< double >
CDPL::Chem::insideBoundingBox
CDPL_CHEM_API bool insideBoundingBox(const AtomContainer &cntnr, const Math::Vector3D &min, const Math::Vector3D &max, const Atom3DCoordinatesFunction &coords_func)
CDPL::Chem::transform3DCoordinates
CDPL_CHEM_API void transform3DCoordinates(Entity3DContainer &cntnr, const Math::Matrix4D &mtx)
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::intersectsBoundingBox
CDPL_CHEM_API bool intersectsBoundingBox(const AtomContainer &cntnr, const Math::Vector3D &min, const Math::Vector3D &max, const Atom3DCoordinatesFunction &coords_func)
Matrix.hpp
Definition of matrix data types.
CDPL::Chem::calcGeometricalDistanceMatrix
CDPL_CHEM_API void calcGeometricalDistanceMatrix(const Entity3DContainer &cntnr, Math::DMatrix &mtx)
CDPL::Chem::calcBoundingBox
CDPL_CHEM_API void calcBoundingBox(const AtomContainer &cntnr, Math::Vector3D &min, Math::Vector3D &max, const Atom3DCoordinatesFunction &coords_func, bool reset=true)
CDPL::Chem::get3DCoordinates
CDPL_CHEM_API void get3DCoordinates(const AtomContainer &cntnr, Math::Vector3DArray &coords, const Atom3DCoordinatesFunction &coords_func, bool append=false)