OpenStructure
atom_group.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.
14 //
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17 // 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
18 //------------------------------------------------------------------------------
19 #ifndef OST_IMPL_ATOM_GROUP_HH
20 #define OST_IMPL_ATOM_GROUP_HH
21 
22 #include <ost/mol/module_config.hh>
24 #include <vector>
25 #include <map>
26 #include <ost/geom/vec3.hh>
27 
28 namespace ost { namespace mol {namespace impl {
29 
33  Real o, Real b)
34  : atom(a), pos(p), occ(o), b_factor(b) {}
39 };
40 
41 typedef std::vector<AtomGroupEntry> AtomGroupEntryList;
42 
43 struct AtomGroup {
46 };
47 
48 typedef std::map<String, AtomGroup> AtomEntryGroups;
49 
50 }}} // ns
51 
52 #endif
Three dimensional vector class, using Real precision.
Definition: vec3.hh:48
float Real
Definition: base.hh:44
std::string String
Definition: base.hh:54
std::vector< AtomGroupEntry > AtomGroupEntryList
Definition: atom_group.hh:41
boost::shared_ptr< AtomImpl > AtomImplPtr
Definition: atom_impl_fw.hh:33
std::map< String, AtomGroup > AtomEntryGroups
Definition: atom_group.hh:48
boost::weak_ptr< AtomImpl > AtomImplW
Definition: atom_impl_fw.hh:40
Definition: base.dox:1
Definition: atom_group.hh:30
impl::AtomImplW atom
Definition: atom_group.hh:35
AtomGroupEntry(const AtomImplPtr &a, const geom::Vec3 &p, Real o, Real b)
Definition: atom_group.hh:32
AtomGroupEntry()
Definition: atom_group.hh:31
Real b_factor
Definition: atom_group.hh:38
geom::Vec3 pos
Definition: atom_group.hh:36
Real occ
Definition: atom_group.hh:37
AtomGroupEntryList atoms
Definition: atom_group.hh:45