Chemical Data Processing Library C++ API - Version 1.1.1
FragmentAssemblerSettings.hpp
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1 /*
2  * FragmentAssemblerSettings.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_FRAGMENTASSEMBLERSETTINGS_HPP
30 #define CDPL_CONFGEN_FRAGMENTASSEMBLERSETTINGS_HPP
31 
34 
35 
36 namespace CDPL
37 {
38 
39  namespace ConfGen
40  {
41 
43  {
44 
45  public:
47 
49 
50  void enumerateRings(bool enumerate);
51 
52  bool enumerateRings() const;
53 
54  void setNitrogenEnumerationMode(unsigned int mode);
55 
56  unsigned int getNitrogenEnumerationMode() const;
57 
58  void generateCoordinatesFromScratch(bool generate);
59 
61 
63 
65 
66  private:
67  bool enumRings;
68  unsigned int nitrogenEnumMode;
69  bool fromScratch;
70  FragmentConformerGeneratorSettings fragBuildSettings;
71  };
72  } // namespace ConfGen
73 } // namespace CDPL
74 
75 #endif // CDPL_CONFGEN_FRAGMENTASSEMBLERSETTINGS_HPP
CDPL::ConfGen::FragmentAssemblerSettings::enumerateRings
bool enumerateRings() const
CDPL::ConfGen::FragmentAssemblerSettings::generateCoordinatesFromScratch
void generateCoordinatesFromScratch(bool generate)
CDPL::ConfGen::FragmentAssemblerSettings::getFragmentBuildSettings
FragmentConformerGeneratorSettings & getFragmentBuildSettings()
CDPL::ConfGen::FragmentAssemblerSettings::setNitrogenEnumerationMode
void setNitrogenEnumerationMode(unsigned int mode)
CDPL::ConfGen::FragmentAssemblerSettings::enumerateRings
void enumerateRings(bool enumerate)
CDPL::ConfGen::FragmentAssemblerSettings::generateCoordinatesFromScratch
bool generateCoordinatesFromScratch() const
CDPL::ConfGen::FragmentAssemblerSettings
Definition: FragmentAssemblerSettings.hpp:43
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CONFGEN_API.
CDPL::ConfGen::FragmentAssemblerSettings::getNitrogenEnumerationMode
unsigned int getNitrogenEnumerationMode() const
CDPL_CONFGEN_API
#define CDPL_CONFGEN_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL
The namespace of the Chemical Data Processing Library.
FragmentConformerGeneratorSettings.hpp
Definition of the class CDPL::ConfGen::FragmentConformerGeneratorSettings.
CDPL::ConfGen::FragmentAssemblerSettings::DEFAULT
static const FragmentAssemblerSettings DEFAULT
Definition: FragmentAssemblerSettings.hpp:46
CDPL::ConfGen::FragmentAssemblerSettings::getFragmentBuildSettings
const FragmentConformerGeneratorSettings & getFragmentBuildSettings() const
CDPL::ConfGen::FragmentAssemblerSettings::FragmentAssemblerSettings
FragmentAssemblerSettings()
CDPL::ConfGen::FragmentConformerGeneratorSettings
Definition: FragmentConformerGeneratorSettings.hpp:44