Chemical Data Processing Library C++ API - Version 1.1.1
TorsionDriverSettings.hpp
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1 /*
2  * TorsionDriverSettings.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_TORSIONDRIVERSETTINGS_HPP
30 #define CDPL_CONFGEN_TORSIONDRIVERSETTINGS_HPP
31 
32 #include <cstddef>
33 
35 
36 
37 namespace CDPL
38 {
39 
40  namespace ConfGen
41  {
42 
44  {
45 
46  public:
48 
50 
51  void sampleHeteroAtomHydrogens(bool sample);
52 
54 
55  void sampleAngleToleranceRanges(bool sample);
56 
58 
59  void orderByEnergy(bool order);
60 
61  bool orderByEnergy() const;
62 
63  void setEnergyWindow(double win_size);
64 
65  double getEnergyWindow() const;
66 
67  void setMaxPoolSize(std::size_t max_size);
68 
69  std::size_t getMaxPoolSize() const;
70 
71  void setForceFieldType(unsigned int type);
72 
73  unsigned int getForceFieldType() const;
74 
76 
78 
79  void setDielectricConstant(double de_const);
80 
81  double getDielectricConstant() const;
82 
83  void setDistanceExponent(double exponent);
84 
85  double getDistanceExponent() const;
86 
87  private:
88  bool sampleHetAtomHs;
89  bool sampleTolRanges;
90  bool energyOrdered;
91  double eWindow;
92  std::size_t maxPoolSize;
93  unsigned int forceFieldType;
94  bool strictParam;
95  double dielectricConst;
96  double distExponent;
97  };
98  } // namespace ConfGen
99 } // namespace CDPL
100 
101 #endif // CDPL_CONFGEN_TORSIONDRIVERSETTINGS_HPP
CDPL::ConfGen::TorsionDriverSettings::setForceFieldType
void setForceFieldType(unsigned int type)
CDPL::ConfGen::TorsionDriverSettings::sampleAngleToleranceRanges
void sampleAngleToleranceRanges(bool sample)
CDPL::ConfGen::TorsionDriverSettings::orderByEnergy
bool orderByEnergy() const
CDPL::ConfGen::TorsionDriverSettings::getMaxPoolSize
std::size_t getMaxPoolSize() const
CDPL::ConfGen::TorsionDriverSettings::orderByEnergy
void orderByEnergy(bool order)
CDPL::ConfGen::TorsionDriverSettings::getForceFieldType
unsigned int getForceFieldType() const
CDPL::ConfGen::TorsionDriverSettings
Definition: TorsionDriverSettings.hpp:44
CDPL::ConfGen::TorsionDriverSettings::setDielectricConstant
void setDielectricConstant(double de_const)
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CONFGEN_API.
CDPL::ConfGen::TorsionDriverSettings::sampleHeteroAtomHydrogens
bool sampleHeteroAtomHydrogens() const
CDPL_CONFGEN_API
#define CDPL_CONFGEN_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::ConfGen::TorsionDriverSettings::sampleAngleToleranceRanges
bool sampleAngleToleranceRanges() const
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::ConfGen::TorsionDriverSettings::getEnergyWindow
double getEnergyWindow() const
CDPL::ConfGen::TorsionDriverSettings::setMaxPoolSize
void setMaxPoolSize(std::size_t max_size)
CDPL::ConfGen::TorsionDriverSettings::DEFAULT
static const TorsionDriverSettings DEFAULT
Definition: TorsionDriverSettings.hpp:47
CDPL::ConfGen::TorsionDriverSettings::getDielectricConstant
double getDielectricConstant() const
CDPL::ConfGen::TorsionDriverSettings::TorsionDriverSettings
TorsionDriverSettings()
CDPL::ConfGen::TorsionDriverSettings::setDistanceExponent
void setDistanceExponent(double exponent)
CDPL::ConfGen::TorsionDriverSettings::getDistanceExponent
double getDistanceExponent() const
CDPL::ConfGen::TorsionDriverSettings::strictForceFieldParameterization
void strictForceFieldParameterization(bool strict)
CDPL::ConfGen::TorsionDriverSettings::sampleHeteroAtomHydrogens
void sampleHeteroAtomHydrogens(bool sample)
CDPL::ConfGen::TorsionDriverSettings::strictForceFieldParameterization
bool strictForceFieldParameterization() const
CDPL::ConfGen::TorsionDriverSettings::setEnergyWindow
void setEnergyWindow(double win_size)