Chemical Data Processing Library C++ API - Version 1.1.1
AtomConfiguration.hpp
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1 /*
2  * AtomConfiguration.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_ATOMCONFIGURATION_HPP
30 #define CDPL_CHEM_ATOMCONFIGURATION_HPP
31 
32 
33 namespace CDPL
34 {
35 
36  namespace Chem
37  {
38 
42  namespace AtomConfiguration
43  {
44 
48  const unsigned int UNDEF = 0;
49 
53  const unsigned int NONE = 0x1;
54 
58  const unsigned int R = 0x2;
59 
63  const unsigned int S = 0x4;
64 
68  const unsigned int EITHER = 0x8;
69 
73  const unsigned int SP = 16;
74 
78  const unsigned int TB = SP + 4;
79 
83  const unsigned int OH = TB + 21;
84 
85  } // namespace AtomConfiguration
86  } // namespace Chem
87 } // namespace CDPL
88 
89 #endif // CDPL_CHEM_ATOMCONFIGURATION_HPP
CDPL::Chem::AtomConfiguration::EITHER
const unsigned int EITHER
Specifies that the atom meets the requirements but has no defined configuration.
Definition: AtomConfiguration.hpp:68
CDPL::Chem::AtomConfiguration::R
const unsigned int R
Specifies that the atom has R configuration.
Definition: AtomConfiguration.hpp:58
CDPL::Chem::AtomConfiguration::S
const unsigned int S
Specifies that the atom has S configuration.
Definition: AtomConfiguration.hpp:63
CDPL::Chem::AtomConfiguration::SP
const unsigned int SP
Specifies that the geometry of the ligand arrangement is square planar.
Definition: AtomConfiguration.hpp:73
CDPL::Chem::AtomConfiguration::UNDEF
const unsigned int UNDEF
Specifies that the configuration of the atom is completely undefined.
Definition: AtomConfiguration.hpp:48
CDPL::Chem::AtomConfiguration::OH
const unsigned int OH
Specifies that the geometry of the ligand arrangement is octahedral.
Definition: AtomConfiguration.hpp:83
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::AtomConfiguration::NONE
const unsigned int NONE
Specifies that the atom does not meet the requirements to be assigned a configuration.
Definition: AtomConfiguration.hpp:53
CDPL::Chem::AtomConfiguration::TB
const unsigned int TB
Specifies that the geometry of the ligand arrangement is trigonal bipyramidal.
Definition: AtomConfiguration.hpp:78