Chemical Data Processing Library C++ API - Version 1.4.0
ConformerSamplingMode.hpp
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1 /*
2  * ConformerSamplingMode.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_CONFGEN_CONFORMERSAMPLINGMODE_HPP
30 #define CDPL_CONFGEN_CONFORMERSAMPLINGMODE_HPP
31 
32 
33 namespace CDPL
34 {
35 
36  namespace ConfGen
37  {
38 
42  namespace ConformerSamplingMode
43  {
44 
46  constexpr unsigned int AUTO = 0;
48  constexpr unsigned int SYSTEMATIC = 1;
50  constexpr unsigned int STOCHASTIC = 2;
51  } // namespace ConformerSamplingMode
52  } // namespace ConfGen
53 } // namespace CDPL
54 
55 #endif // CDPL_CONFGEN_CONFORMERSAMPLINGMODE_HPP
constexpr unsigned int STOCHASTIC
Selects the stochastic sampling strategy (random sampling of rotatable bond torsion-angle distributio...
Definition: ConformerSamplingMode.hpp:50
constexpr unsigned int SYSTEMATIC
Selects the systematic sampling strategy (fragment-based 2D-to-3D structure generation followed by ex...
Definition: ConformerSamplingMode.hpp:48
constexpr unsigned int AUTO
Selects the sampling strategy heuristically based on the input molecule (rotatable bond count,...
Definition: ConformerSamplingMode.hpp:46
The namespace of the Chemical Data Processing Library.