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stage
include
ost
mol
impl
atom_group.hh
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//------------------------------------------------------------------------------
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// This file is part of the OpenStructure project <www.openstructure.org>
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//
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// Copyright (C) 2008-2011 by the OpenStructure authors
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//
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// This library is free software; you can redistribute it and/or modify it under
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// the terms of the GNU Lesser General Public License as published by the Free
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// Software Foundation; either version 3.0 of the License, or (at your option)
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// any later version.
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// This library is distributed in the hope that it will be useful, but WITHOUT
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// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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// FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
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// details.
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//
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// You should have received a copy of the GNU Lesser General Public License
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// along with this library; if not, write to the Free Software Foundation, Inc.,
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// 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
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//------------------------------------------------------------------------------
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#ifndef OST_IMPL_ATOM_GROUP_HH
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#define OST_IMPL_ATOM_GROUP_HH
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#include <
ost/mol/module_config.hh
>
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#include <
ost/mol/impl/atom_impl_fw.hh
>
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#include <vector>
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#include <map>
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#include <
ost/geom/vec3.hh
>
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namespace
ost {
namespace
mol {
namespace
impl {
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struct
AtomGroupEntry
{
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AtomGroupEntry
() {}
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AtomGroupEntry
(
const
AtomImplPtr
& a,
const
geom::Vec3
& p,
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Real
o,
Real
b)
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:
atom
(a),
pos
(p),
occ
(o),
b_factor
(b) {}
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impl::AtomImplW
atom
;
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geom::Vec3
pos
;
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Real
occ
;
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Real
b_factor
;
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};
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typedef
std::vector<AtomGroupEntry>
AtomGroupEntryList
;
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struct
AtomGroup
{
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String
name
;
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AtomGroupEntryList
atoms
;
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};
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typedef
std::map<String, AtomGroup>
AtomEntryGroups
;
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}}}
// ns
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#endif
ost::mol::impl::AtomGroupEntryList
std::vector< AtomGroupEntry > AtomGroupEntryList
Definition:
atom_group.hh:41
String
std::string String
Definition:
base.hh:54
Real
float Real
Definition:
base.hh:44
ost::mol::impl::AtomImplW
boost::weak_ptr< AtomImpl > AtomImplW
Definition:
atom_impl_fw.hh:40
ost::mol::impl::AtomGroupEntry::occ
Real occ
Definition:
atom_group.hh:37
ost::mol::impl::AtomGroupEntry::b_factor
Real b_factor
Definition:
atom_group.hh:38
ost::mol::impl::AtomGroupEntry::AtomGroupEntry
AtomGroupEntry(const AtomImplPtr &a, const geom::Vec3 &p, Real o, Real b)
Definition:
atom_group.hh:32
ost::mol::impl::AtomGroupEntry::atom
impl::AtomImplW atom
Definition:
atom_group.hh:35
ost::mol::impl::AtomGroupEntry::AtomGroupEntry
AtomGroupEntry()
Definition:
atom_group.hh:31
ost::mol::impl::AtomGroup
Definition:
atom_group.hh:43
module_config.hh
ost::mol::impl::AtomImplPtr
boost::shared_ptr< AtomImpl > AtomImplPtr
Definition:
atom_impl_fw.hh:33
geom::Vec3
Three dimensional vector class, using Real precision.
Definition:
vec3.hh:42
ost::mol::impl::AtomGroup::atoms
AtomGroupEntryList atoms
Definition:
atom_group.hh:45
ost::mol::impl::AtomEntryGroups
std::map< String, AtomGroup > AtomEntryGroups
Definition:
atom_group.hh:48
ost::mol::impl::AtomGroupEntry
Definition:
atom_group.hh:30
atom_impl_fw.hh
ost::mol::impl::AtomGroup::name
String name
Definition:
atom_group.hh:44
vec3.hh
ost::mol::impl::AtomGroupEntry::pos
geom::Vec3 pos
Definition:
atom_group.hh:36
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