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include
BALL
SCORING
FUNCTIONS
rescoring3D.h
Go to the documentation of this file.
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/* rescoring3D.h
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*
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* Copyright (C) 2011 Marcel Schumann
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*
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* This program free software; you can redistribute it and/or modify
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* it under the terms of the GNU General Public License as published by
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* the Free Software Foundation; either version 3 of the License, or (at
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* your option) any later version.
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*
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* This program is distributed in the hope that it will be useful, but
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* WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
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* General Public License for more details.
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*
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* You should have received a copy of the GNU General Public License
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* along with this program; if not, see <http://www.gnu.org/licenses/>.
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*/
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// ----------------------------------------------------
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// $Maintainer: Marcel Schumann $
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// $Authors: Marcel Schumann $
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// ----------------------------------------------------
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#ifndef BALL_SCORING_FUNCTIONS_RESCORING3D_H
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#define BALL_SCORING_FUNCTIONS_RESCORING3D_H
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#include <
BALL/SCORING/FUNCTIONS/rescoring.h
>
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#include <
BALL/DATATYPE/regularData3D.h
>
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namespace
BALL
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{
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class
BALL_EXPORT
Rescoring3D
:
public
Rescoring
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{
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public
:
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Rescoring3D
(
AtomContainer
& receptor,
AtomContainer
& reference_ligand,
Options
& options,
String
free_energy_label,
ScoringFunction
* sf);
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std::list<std::pair<String, RegularData3D*> > generateRegularData3DGrids();
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protected
:
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void
setup_();
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void
generateScoreContributions_(
Molecule
* mol, std::vector<std::vector<double> >* matrix, std::vector<double>* v);
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virtual
void
generateAtomScoreContributions_(
const
Atom
* atom, std::vector<double>& contributions);
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Size
sizeX_
;
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Size
sizeY_
;
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Size
sizeZ_
;
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double
resolution_
;
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Vector3
origin_
;
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std::vector<String>
reg3D_grid_names_
;
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};
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}
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#endif
BALL::Rescoring3D::reg3D_grid_names_
std::vector< String > reg3D_grid_names_
Definition:
rescoring3D.h:58
BALL::String
Definition:
string.h:64
rescoring.h
BALL::TVector3< float >
BALL::ScoringFunction
Definition:
scoringFunction.h:28
BALL::Rescoring
Definition:
rescoring.h:35
BALL::AtomContainer
Definition:
atomContainer.h:29
regularData3D.h
BALL::Molecule
Definition:
molecule.h:29
BALL::Rescoring3D::sizeX_
Size sizeX_
Definition:
rescoring3D.h:51
BALL::Options
Definition:
options.h:46
BALL::Rescoring3D::sizeZ_
Size sizeZ_
Definition:
rescoring3D.h:53
BALL::Rescoring3D::sizeY_
Size sizeY_
Definition:
rescoring3D.h:52
BALL::Rescoring3D
Definition:
rescoring3D.h:33
BALL_SIZE_TYPE
BALL
-*- Mode: C++; tab-width: 2; -*-
Definition:
constants.h:12
BALL::Rescoring3D::resolution_
double resolution_
Definition:
rescoring3D.h:54
BALL::Atom
Definition:
atom.h:87
BALL::Rescoring3D::origin_
Vector3 origin_
Definition:
rescoring3D.h:55
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
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