Chemical Data Processing Library C++ API - Version 1.4.0
DGStructureGeneratorSettings.hpp
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1 /*
2  * DGStructureGeneratorSettings.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_DGSTRUCTUREGENERATORSETTINGS_HPP
30 #define CDPL_CONFGEN_DGSTRUCTUREGENERATORSETTINGS_HPP
31 
34 
35 
36 namespace CDPL
37 {
38 
39  namespace ConfGen
40  {
41 
46  {
47 
48  public:
51 
56 
61  void setBoxSize(double size);
62 
67  double getBoxSize() const;
68 
73  void enablePlanarityConstraints(bool enable);
74 
80 
81  private:
82  double boxSize;
83  bool planarConstr;
84  };
85  } // namespace ConfGen
86 } // namespace CDPL
87 
88 #endif // CDPL_CONFGEN_DGSTRUCTUREGENERATORSETTINGS_HPP
Definition of the preprocessor macro CDPL_CONFGEN_API.
#define CDPL_CONFGEN_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Definition of class CDPL::ConfGen::DGConstraintGeneratorSettings.
Bundle of configuration parameters for distance-geometry constraint generation via class ConfGen::DGC...
Definition: DGConstraintGeneratorSettings.hpp:45
Bundle of configuration parameters for raw coordinates generation via class ConfGen::DGStructureGener...
Definition: DGStructureGeneratorSettings.hpp:46
DGStructureGeneratorSettings()
Constructs the DGStructureGeneratorSettings instance with default configuration parameter values.
static const DGStructureGeneratorSettings DEFAULT
A static instance providing configuration parameter default values.
Definition: DGStructureGeneratorSettings.hpp:50
void enablePlanarityConstraints(bool enable)
Specifies whether planarity (zero-volume) constraints shall be added for sp2 atoms and double/aromati...
double getBoxSize() const
Returns the edge length of the bounding box used by the distance-geometry embedder.
bool enablePlanarityConstraints() const
Tells whether planarity constraints are enabled.
void setBoxSize(double size)
Sets the edge length of the bounding box used by the distance-geometry embedder.
The namespace of the Chemical Data Processing Library.