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include
BALL
SCORING
FUNCTIONS
MMScoring.h
Go to the documentation of this file.
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/* MMScoring.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_MMSCORING_H
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#define BALL_SCORING_FUNCTIONS_MMSCORING_H
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#include <
BALL/SCORING/COMMON/diffScoringFunction.h
>
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#include <
BALL/MOLMEC/AMBER/amber.h
>
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namespace
BALL
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{
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class
BALL_EXPORT
MMScoring
:
public
DifferentiableScoringFunction
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{
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public
:
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MMScoring
(
AtomContainer
& receptor,
AtomContainer
& reference_ligand,
Options
& options);
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MMScoring
(
AtomContainer
& receptor,
Vector3
& hashgrid_origin,
Options
& options);
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protected
:
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void
setup();
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double
getES();
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ForceFieldParameters
forcefield_parameters_
;
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};
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}
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#endif // BALL_SCORING_FUNCTIONS_MMSCORING_H
BALL::MMScoring::forcefield_parameters_
ForceFieldParameters forcefield_parameters_
Definition:
MMScoring.h:47
BALL::TVector3< float >
diffScoringFunction.h
BALL::AtomContainer
Definition:
atomContainer.h:29
BALL::Options
Definition:
options.h:46
amber.h
BALL::DifferentiableScoringFunction
Definition:
diffScoringFunction.h:33
BALL::ForceFieldParameters
Definition:
forceFieldParameters.h:29
BALL::MMScoring
Definition:
MMScoring.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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