Chemical Data Processing Library C++ API - Version 1.1.1
BondMatchConstraint.hpp
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1 /*
2  * BondMatchConstraint.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_BONDMATCHCONSTRAINT_HPP
30 #define CDPL_CHEM_BONDMATCHCONSTRAINT_HPP
31 
32 
33 namespace CDPL
34 {
35 
36  namespace Chem
37  {
38 
43  namespace BondMatchConstraint
44  {
45 
49  const unsigned int SINGLE = 0x1;
50 
54  const unsigned int DOUBLE = 0x2;
55 
59  const unsigned int TRIPLE = 0x4;
60 
64  const unsigned int AROMATIC = 0x8;
65 
70  const unsigned int IGNORE_AROMATICITY = 0x10;
71 
75  const unsigned int ANY_ORDER = SINGLE | DOUBLE | TRIPLE | AROMATIC;
76 
81  const unsigned int CONSTRAINT_LIST = 0;
82 
86  const unsigned int ORDER = 1;
87 
91  const unsigned int AROMATICITY = 2;
92 
96  const unsigned int RING_TOPOLOGY = 3;
97 
101  const unsigned int CONFIGURATION = 4;
102 
108  const unsigned int DIRECTION_CONFIG = 5;
109 
114  const unsigned int DIRECTION = 6;
115 
120  const unsigned int REACTION_CENTER_STATUS = 7;
121  } // namespace BondMatchConstraint
122  } // namespace Chem
123 } // namespace CDPL
124 
125 #endif // CDPL_CHEM_BONDMATCHCONSTRAINT_HPP
CDPL::Chem::BondMatchConstraint::DOUBLE
const unsigned int DOUBLE
Specifies a double bond.
Definition: BondMatchConstraint.hpp:54
CDPL::Chem::BondMatchConstraint::RING_TOPOLOGY
const unsigned int RING_TOPOLOGY
Specifies a constraint on the ring-membership of the target bond.
Definition: BondMatchConstraint.hpp:96
CDPL::Chem::BondMatchConstraint::CONSTRAINT_LIST
const unsigned int CONSTRAINT_LIST
Specifies a constraint which requires the target bond to fulfill additional contraints specified by a...
Definition: BondMatchConstraint.hpp:81
CDPL::Chem::BondMatchConstraint::AROMATIC
const unsigned int AROMATIC
Specifies an aromatic bond with delocalized electrons.
Definition: BondMatchConstraint.hpp:64
CDPL::Chem::BondMatchConstraint::SINGLE
const unsigned int SINGLE
Specifies a single bond.
Definition: BondMatchConstraint.hpp:49
CDPL::Chem::BondMatchConstraint::CONFIGURATION
const unsigned int CONFIGURATION
Specifies a constraint on the steric configuration of the target bond.
Definition: BondMatchConstraint.hpp:101
CDPL::Chem::BondMatchConstraint::ORDER
const unsigned int ORDER
Specifies a constraint on the order of the target bond.
Definition: BondMatchConstraint.hpp:86
CDPL::Chem::BondMatchConstraint::AROMATICITY
const unsigned int AROMATICITY
Specifies a constraint on the aromaticity of the target bond.
Definition: BondMatchConstraint.hpp:91
CDPL::Chem::BondMatchConstraint::ANY_ORDER
const unsigned int ANY_ORDER
Specifies a bond of any order.
Definition: BondMatchConstraint.hpp:75
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::BondMatchConstraint::DIRECTION_CONFIG
const unsigned int DIRECTION_CONFIG
Specifies a constraint on the steric configuration of the target bond that is defined by the relative...
Definition: BondMatchConstraint.hpp:108
CDPL::Chem::BondMatchConstraint::REACTION_CENTER_STATUS
const unsigned int REACTION_CENTER_STATUS
Specifies a constraint on the reaction center status of the target bond.
Definition: BondMatchConstraint.hpp:120
CDPL::Chem::BondMatchConstraint::TRIPLE
const unsigned int TRIPLE
Specifies a triple bond.
Definition: BondMatchConstraint.hpp:59
CDPL::Chem::BondMatchConstraint::IGNORE_AROMATICITY
const unsigned int IGNORE_AROMATICITY
Specifies that the target bond must have the specified order even if the bond is aromatic.
Definition: BondMatchConstraint.hpp:70
CDPL::Chem::BondMatchConstraint::DIRECTION
const unsigned int DIRECTION
Specifies a constraint on the relative direction of the target bond.
Definition: BondMatchConstraint.hpp:114