Chemical Data Processing Library C++ API - Version 1.1.1
FeatureContainerFunctions.hpp
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1 /*
2  * FeatureContainerFunctions.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_PHARM_FEATURECONTAINERFUNCTIONS_HPP
30 #define CDPL_PHARM_FEATURECONTAINERFUNCTIONS_HPP
31 
32 #include <cstddef>
33 #include <string>
34 
35 #include "CDPL/Pharm/APIPrefix.hpp"
37 #include "CDPL/Math/Matrix.hpp"
38 
39 
40 namespace CDPL
41 {
42 
43  namespace Chem
44  {
45 
46  class AtomContainer;
47  class Fragment;
48  } // namespace Chem
49 
50  namespace Pharm
51  {
52 
53  class FeatureContainer;
54  class FeatureTypeHistogram;
55 
56  CDPL_PHARM_API const std::string& getName(const FeatureContainer& cntnr);
57 
58  CDPL_PHARM_API void setName(FeatureContainer& cntnr, const std::string& name);
59 
61 
63 
64 
65  CDPL_PHARM_API std::size_t getFeatureCount(const FeatureContainer& cntnr);
66 
67  CDPL_PHARM_API std::size_t getFeatureCount(const FeatureContainer& cntnr, unsigned int type);
68 
69  CDPL_PHARM_API void generateFeatureTypeHistogram(const FeatureContainer& cntnr, FeatureTypeHistogram& hist, bool append = false);
70 
71  CDPL_PHARM_API void generateFeatureTypeHistogramString(const FeatureContainer& cntnr, std::string& histo_str);
72 
73 
75 
77  const Chem::Atom3DCoordinatesFunction& coords_func,
78  const Math::Matrix4D& xform, double vdw_factor = 1.0);
79 
80  CDPL_PHARM_API void getFeatureAtoms(const FeatureContainer& cntnr, Chem::Fragment& atoms, bool append = false);
81  } // namespace Pharm
82 } // namespace CDPL
83 
84 #endif // CDPL_PHARM_FEATURECONTAINERFUNCTIONS_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_PHARM_API.
CDPL_PHARM_API
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CMatrix< double, 4, 4 >
CDPL::Pharm::FeatureTypeHistogram
A data type for the storage of feature type histograms of pharmacophores.
Definition: FeatureTypeHistogram.hpp:50
CDPL::Pharm::getName
CDPL_PHARM_API const std::string & getName(const FeatureContainer &cntnr)
CDPL::Pharm::clearName
CDPL_PHARM_API void clearName(FeatureContainer &cntnr)
CDPL::Chem::Fragment
Fragment.
Definition: Fragment.hpp:52
CDPL::Pharm::setName
CDPL_PHARM_API void setName(FeatureContainer &cntnr, const std::string &name)
CDPL::Pharm::FeatureContainer
FeatureContainer.
Definition: FeatureContainer.hpp:53
Atom3DCoordinatesFunction.hpp
Type definition of a generic wrapper class for storing user-defined Chem::Atom 3D-coordinates functio...
CDPL::Pharm::getFeatureAtoms
CDPL_PHARM_API void getFeatureAtoms(const FeatureContainer &cntnr, Chem::Fragment &atoms, bool append=false)
CDPL::Pharm::transform3DCoordinates
CDPL_PHARM_API void transform3DCoordinates(FeatureContainer &cntnr, const Math::Matrix4D &mtx)
CDPL::Chem::AtomContainer
A common interface for data-structures that support a random access to stored Chem::Atom instances.
Definition: AtomContainer.hpp:55
CDPL::Pharm::generateFeatureTypeHistogramString
CDPL_PHARM_API void generateFeatureTypeHistogramString(const FeatureContainer &cntnr, std::string &histo_str)
CDPL::Chem::Atom3DCoordinatesFunction
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
CDPL::Pharm::generateFeatureTypeHistogram
CDPL_PHARM_API void generateFeatureTypeHistogram(const FeatureContainer &cntnr, FeatureTypeHistogram &hist, bool append=false)
CDPL::Pharm::hasName
CDPL_PHARM_API bool hasName(const FeatureContainer &cntnr)
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Pharm::getFeatureCount
CDPL_PHARM_API std::size_t getFeatureCount(const FeatureContainer &cntnr)
Matrix.hpp
Definition of matrix data types.
CDPL::Pharm::checkForExclusionVolumeClashes
CDPL_PHARM_API bool checkForExclusionVolumeClashes(const FeatureContainer &ftr_cntnr, const Chem::AtomContainer &atom_cntnr, const Chem::Atom3DCoordinatesFunction &coords_func, const Math::Matrix4D &xform, double vdw_factor=1.0)