Chemical Data Processing Library C++ API - Version 1.1.1
DefaultMultiConfMoleculeInputProcessor.hpp
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1 /*
2  * DefaultMultiConfMoleculeInputProcessor.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_DEFAULTMULTICONFMOLECULEINPUTPROCESSOR_HPP
30 #define CDPL_CHEM_DEFAULTMULTICONFMOLECULEINPUTPROCESSOR_HPP
31 
32 #include "CDPL/Chem/APIPrefix.hpp"
36 
37 
38 namespace CDPL
39 {
40 
41  namespace Chem
42  {
43 
48  {
49 
50  public:
51  typedef std::shared_ptr<DefaultMultiConfMoleculeInputProcessor> SharedPointer;
52 
53  static constexpr unsigned int DEF_ATOM_PROPERTY_FLAGS =
56 
57  static constexpr unsigned int DEF_BOND_PROPERTY_FLAGS =
59 
60  DefaultMultiConfMoleculeInputProcessor(bool comp_names = true, unsigned int atom_flags = DEF_ATOM_PROPERTY_FLAGS, unsigned int bond_flags = DEF_BOND_PROPERTY_FLAGS);
61 
62  bool init(MolecularGraph& tgt_molgraph) const;
63 
64  bool isConformation(MolecularGraph& tgt_molgraph, MolecularGraph& conf_molgraph) const;
65 
66  bool addConformation(MolecularGraph& tgt_molgraph, MolecularGraph& conf_molgraph) const;
67 
68  private:
69  bool compareNames;
70  unsigned int atomFlags;
71  unsigned int bondFlags;
72  };
73  } // namespace Chem
74 } // namespace CDPL
75 
76 #endif // CDPL_CHEM_DEFAULTMULTICONFMOLECULEINPUTPROCESSOR_HPP
CDPL::Chem::AtomPropertyFlag::FORMAL_CHARGE
const unsigned int FORMAL_CHARGE
Specifies the formal charge of an atom.
Definition: Chem/AtomPropertyFlag.hpp:73
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CHEM_API.
CDPL_CHEM_API
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Chem::DefaultMultiConfMoleculeInputProcessor::DefaultMultiConfMoleculeInputProcessor
DefaultMultiConfMoleculeInputProcessor(bool comp_names=true, unsigned int atom_flags=DEF_ATOM_PROPERTY_FLAGS, unsigned int bond_flags=DEF_BOND_PROPERTY_FLAGS)
CDPL::Chem::DefaultMultiConfMoleculeInputProcessor
MultiConfMoleculeInputProcessor.
Definition: DefaultMultiConfMoleculeInputProcessor.hpp:48
CDPL::Chem::DefaultMultiConfMoleculeInputProcessor::SharedPointer
std::shared_ptr< DefaultMultiConfMoleculeInputProcessor > SharedPointer
Definition: DefaultMultiConfMoleculeInputProcessor.hpp:51
CDPL::Chem::MultiConfMoleculeInputProcessor
MultiConfMoleculeInputProcessor.
Definition: MultiConfMoleculeInputProcessor.hpp:49
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
AtomPropertyFlag.hpp
Definition of constants in namespace CDPL::Chem::AtomPropertyFlag.
CDPL::Chem::DefaultMultiConfMoleculeInputProcessor::addConformation
bool addConformation(MolecularGraph &tgt_molgraph, MolecularGraph &conf_molgraph) const
Tries to append a new conformation to the list of previously read-in conformers of tgt_molgraph.
CDPL::Chem::BondPropertyFlag::ORDER
const unsigned int ORDER
Specifies the order of a bond.
Definition: BondPropertyFlag.hpp:63
CDPL::Chem::AtomPropertyFlag::TYPE
const unsigned int TYPE
Specifies the generic type or element of an atom.
Definition: Chem/AtomPropertyFlag.hpp:63
CDPL::Chem::AtomPropertyFlag::ISOTOPE
const unsigned int ISOTOPE
Specifies the isotopic mass of an atom.
Definition: Chem/AtomPropertyFlag.hpp:68
CDPL::Chem::DefaultMultiConfMoleculeInputProcessor::isConformation
bool isConformation(MolecularGraph &tgt_molgraph, MolecularGraph &conf_molgraph) const
Checks if conf_molgraph represents a conformation of tgt_molgraph.
CDPL
The namespace of the Chemical Data Processing Library.
BondPropertyFlag.hpp
Definition of constants in namespace CDPL::Chem::BondPropertyFlag.
CDPL::Chem::DefaultMultiConfMoleculeInputProcessor::init
bool init(MolecularGraph &tgt_molgraph) const
Performs initial tests and necessary setup tasks for a newly read-in potential multi-conformer molecu...
MultiConfMoleculeInputProcessor.hpp
Definition of the class CDPL::Chem::MultiConfMoleculeInputProcessor.