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stage
include
ost
mol
impl
dihedral.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_BASE_DIHEDRAL_HH
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#define OST_BASE_DIHEDRAL_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 <
ost/geom/vec3.hh
>
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namespace
ost {
namespace
mol {
namespace
impl {
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class
Dihedral
{
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public
:
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Dihedral
(
const
AtomImplPtr
& atom1,
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const
AtomImplPtr
& atom2,
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const
AtomImplPtr
& atom3,
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const
AtomImplPtr
& atom4);
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Dihedral
(
const
AtomImplList
& atoms);
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Real
GetAngleXCS
()
const
;
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Real
GetAngleICS
()
const
;
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void
SetAngleICS
(
Real
angle,
bool
update_other=
false
);
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geom::Vec3
GetPos
()
const
;
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geom::Vec3
GetOriginalPos
()
const
;
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bool
IsAtomInvolved
(
const
AtomImplPtr
& atom);
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AtomImplPtr
GetFirst
()
const
;
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AtomImplPtr
GetSecond
()
const
;
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AtomImplPtr
GetThird
()
const
;
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AtomImplPtr
GetFourth
()
const
;
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bool
Matches
(
const
AtomImplPtr
& a1,
const
AtomImplPtr
& a2,
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const
AtomImplPtr
& a3,
const
AtomImplPtr
& a4)
const
;
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private
:
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AtomImplList
atoms_;
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};
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}}}
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#endif
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