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include
BALL
SCORING
COMMON
diffGridBasedScoring.h
Go to the documentation of this file.
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/* diffGridBasedScoring.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_COMMON_DIFFGRIDBASEDSCORING_H
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#define BALL_SCORING_COMMON_DIFFGRIDBASEDSCORING_H
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#include <
BALL/SCORING/COMMON/gridBasedScoring.h
>
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#include <
BALL/MOLMEC/COMMON/forceField.h
>
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namespace
BALL
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{
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class
BALL_EXPORT
DiffGridBasedScoring
:
public
GridBasedScoring
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{
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public
:
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DiffGridBasedScoring
(
AtomContainer
& receptor,
AtomContainer
& ligand,
Options
& options);
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DiffGridBasedScoring
(
AtomContainer
& receptor,
Vector3
& hashgrid_origin,
Options
& options);
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~
DiffGridBasedScoring
();
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virtual
void
setLigand(
AtomContainer
* sys);
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void
update();
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virtual
double
updateScore();
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void
testOverlaps(
Vector3
& position,
HashGrid3<Atom*>
* hashg = NULL);
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protected
:
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//ForceField* force_field_;
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void
updatePrecalculatedScore(
Size
set);
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private
:
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};
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}
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#endif // BALL_SCORING_COMMON_DIFFGRIDBASEDSCORING_H
BALL::GridBasedScoring
Definition:
gridBasedScoring.h:39
forceField.h
BALL::TVector3< float >
BALL::AtomContainer
Definition:
atomContainer.h:29
BALL::Options
Definition:
options.h:46
gridBasedScoring.h
BALL::DiffGridBasedScoring
Definition:
diffGridBasedScoring.h:33
BALL::HashGrid3
Definition:
hashGrid.h:43
BALL_SIZE_TYPE
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
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