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atom_prop.hh
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1 //------------------------------------------------------------------------------
2 // This file is part of the OpenStructure project <www.openstructure.org>
3 //
4 // Copyright (C) 2008-2020 by the OpenStructure authors
5 //
6 // This library is free software; you can redistribute it and/or modify it under
7 // the terms of the GNU Lesser General Public License as published by the Free
8 // Software Foundation; either version 3.0 of the License, or (at your option)
9 // any later version.
10 // This library is distributed in the hope that it will be useful, but WITHOUT
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12 // FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
13 // details.
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17 // 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
18 //------------------------------------------------------------------------------
19 #ifndef OST_ATOM_PROP_HH
20 #define OST_ATOM_PROP_HH
21 
22 #include <map>
23 #include <ost/mol/module_config.hh>
24 #include <ost/geom/mat3.hh>
25 
26 namespace ost { namespace mol { namespace impl {
27 
28 
30 public:
32  : radius(0.0), charge(0.0), mass(0.0), has_anisou(false), is_default(true),
33  anisou(geom::Mat3())
34  {
35  }
36  AtomProp(Real r, Real m, Real c=0.0): radius(r), charge(c),
37  mass(m), has_anisou(false), is_default(true)
38  { }
39  AtomProp(const AtomProp& rhs): radius(rhs.radius), charge(rhs.charge),
40  mass(rhs.mass), has_anisou(rhs.has_anisou), is_default(rhs.is_default),
41  anisou(rhs.anisou)
42  { }
46  bool has_anisou;
47  bool is_default;
49 
50  static AtomProp* GetDefaultProps(const String& ele);
51 
52 private:
53  static void Init();
54  static std::map<String, AtomProp> defaults_;
55 };
56 
57 }}} // ns
58 
59 #endif
60 
AtomProp(Real r, Real m, Real c=0.0)
Definition: atom_prop.hh:36
std::string String
Definition: base.hh:54
float Real
Definition: base.hh:44
AtomProp(const AtomProp &rhs)
Definition: atom_prop.hh:39
#define DLLEXPORT_OST_MOL