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include
BALL
SCORING
COMMON
diffScoringFunction.h
Go to the documentation of this file.
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/* diffScoringFunction.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_DIFFSCORINGFUNCTION_H
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#define BALL_SCORING_COMMON_DIFFSCORINGFUNCTION_H
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#include <
BALL/SCORING/COMMON/scoringFunction.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
DifferentiableScoringFunction
:
public
ScoringFunction
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{
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public
:
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DifferentiableScoringFunction
(
AtomContainer
& receptor,
AtomContainer
& ligand,
Options
& options);
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DifferentiableScoringFunction
(
AtomContainer
& receptor,
Vector3
& hashgrid_origin,
Options
& options);
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// void updateForces();
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//
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// /** updates ONLY forces between receptor and ligand */
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// void updateOnlyRecLigForces();
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private
:
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//ForceField* force_field_;
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};
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}
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#endif // BALL_SCORING_COMMON_DIFFSCORINGFUNCTION_H
forceField.h
BALL::TVector3< float >
scoringFunction.h
BALL::ScoringFunction
Definition:
scoringFunction.h:28
BALL::AtomContainer
Definition:
atomContainer.h:29
BALL::Options
Definition:
options.h:46
BALL::DifferentiableScoringFunction
Definition:
diffScoringFunction.h:33
BALL
-*- Mode: C++; tab-width: 2; -*-
Definition:
constants.h:12
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
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