Chemical Data Processing Library C++ API - Version 1.1.1
GeneralizedBellAtomDensity.hpp
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1 /*
2  * GeneralizedBellAtomDensity.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_GRAIL_GENERALIZEDBELLATOMDENSITY_HPP
30 #define CDPL_GRAIL_GENERALIZEDBELLATOMDENSITY_HPP
31 
32 #include "CDPL/GRAIL/APIPrefix.hpp"
33 #include "CDPL/Math/Vector.hpp"
34 
35 
36 namespace CDPL
37 {
38 
39  namespace Chem
40  {
41 
42  class Atom;
43  }
44 
45  namespace GRAIL
46  {
47 
52  {
53 
54  public:
55  static constexpr double DEF_PROBE_RADIUS = 0.0;
56  static constexpr double DEF_RADIUS_SCALING_FACTOR = 1.0;
57 
58  GeneralizedBellAtomDensity(double probe_radius = DEF_PROBE_RADIUS, double rad_scaling_factor = DEF_RADIUS_SCALING_FACTOR):
59  probeRadius(probe_radius), radiusScalingFactor(rad_scaling_factor) {}
60 
61  double getProbeRadius() const;
62 
63  double getRadiusScalingFactor() const;
64 
65  double operator()(const Math::Vector3D& pos, const Math::Vector3D& atom_pos, const Chem::Atom& atom) const;
66 
67  private:
68  double probeRadius;
69  double radiusScalingFactor;
70  };
71  } // namespace GRAIL
72 } // namespace CDPL
73 
74 #endif // CDPL_GRAIL_GENERALIZEDBELLATOMDENSITY_HPP
CDPL::Math::Vector3D
CVector< double, 3 > Vector3D
A bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:1637
CDPL::Chem::Atom
Atom.
Definition: Atom.hpp:52
CDPL::GRAIL::GeneralizedBellAtomDensity
GeneralizedBellAtomDensity.
Definition: GeneralizedBellAtomDensity.hpp:52
CDPL::GRAIL::GeneralizedBellAtomDensity::getProbeRadius
double getProbeRadius() const
CDPL::GRAIL::GeneralizedBellAtomDensity::operator()
double operator()(const Math::Vector3D &pos, const Math::Vector3D &atom_pos, const Chem::Atom &atom) const
APIPrefix.hpp
Definition of the preprocessor macro CDPL_GRAIL_API.
CDPL::GRAIL::GeneralizedBellAtomDensity::GeneralizedBellAtomDensity
GeneralizedBellAtomDensity(double probe_radius=DEF_PROBE_RADIUS, double rad_scaling_factor=DEF_RADIUS_SCALING_FACTOR)
Definition: GeneralizedBellAtomDensity.hpp:58
CDPL
The namespace of the Chemical Data Processing Library.
CDPL_GRAIL_API
#define CDPL_GRAIL_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::GRAIL::GeneralizedBellAtomDensity::getRadiusScalingFactor
double getRadiusScalingFactor() const
Vector.hpp
Definition of vector data types.