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stage
include
ost
mol
alg
svd_superpose.hh
Go to the documentation of this file.
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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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/*
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* Author Juergen Haas
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*/
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#ifndef OST_SUPERPOSITION_HH
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#define OST_SUPERPOSITION_HH
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#include <
ost/base.hh
>
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#include <
ost/geom/geom.hh
>
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#include <
ost/mol/entity_view.hh
>
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#include <
ost/mol/alg/module_config.hh
>
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namespace
ost {
namespace
mol {
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class
EntityHandle;
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namespace
alg {
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struct
DLLEXPORT_OST_MOL_ALG
SuperpositionResult
{
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SuperpositionResult
()
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: ncycles(0), rmsd(0.0), transformation() {
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}
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int
ncycles
;
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Real
rmsd
;
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geom::Mat4
transformation
;
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mol::EntityView
entity_view1
;
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mol::EntityView
entity_view2
;
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};
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class
SuperposerSVDImpl;
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class
DLLEXPORT_OST_MOL_ALG
SuperposerSVD
{
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public
:
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SuperposerSVD
(
int
natoms,
bool
alloc_atoms);
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~
SuperposerSVD
();
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SuperpositionResult
Run(
const
mol::EntityView
& ev1,
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const
mol::EntityView
& ev2);
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SuperpositionResult
Run(
const
mol::AtomViewList
& atoms1,
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const
mol::AtomViewList
& atoms2);
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SuperpositionResult
Run(
const
std::vector<geom::Vec3>& pl1,
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const
std::vector<geom::Vec3>& pl2);
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private
:
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SuperposerSVDImpl* impl_;
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};
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SuperpositionResult
DLLEXPORT_OST_MOL_ALG
SuperposeAtoms
(
const
mol::AtomViewList
& atoms1,
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const
mol::AtomViewList
& atoms2,
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bool
apply_transform);
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SuperpositionResult
DLLEXPORT_OST_MOL_ALG
SuperposeSVD
(
const
mol::EntityView
& ev1,
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const
mol::EntityView
& ev2,
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bool
apply_transform);
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SuperpositionResult
DLLEXPORT_OST_MOL_ALG
SuperposeSVD
(
const
std::vector<geom::Vec3>& pl1,
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const
std::vector<geom::Vec3>& pl2);
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SuperpositionResult
DLLEXPORT_OST_MOL_ALG
IterativeSuperposition
(
mol::EntityView
& ev1,
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mol::EntityView
& ev2,
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int
ncycles,
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Real
distance_threshold,
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bool
apply_transform);
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Real
DLLEXPORT_OST_MOL_ALG
CalculateRMSD
(
const
mol::EntityView
& ev1,
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const
mol::EntityView
& ev2,
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const
geom::Mat4
& transformation);
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}}}
//ns
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#endif
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