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include
BALL
SCORING
FUNCTIONS
PLPScoring.h
Go to the documentation of this file.
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/* PLPScoring.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_PLPSCORING_H
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#define BALL_SCORING_FUNCTIONS_PLPSCORING_H
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#include <
BALL/SCORING/COMMON/scoringFunction.h
>
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#include <
BALL/MOLMEC/MMFF94/MMFF94.h
>
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namespace
BALL
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{
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class
BALL_EXPORT
PLPScoring
:
public
ScoringFunction
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{
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public
:
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PLPScoring
(
AtomContainer
& receptor,
AtomContainer
& ligand,
Options
& options);
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PLPScoring
(
AtomContainer
& receptor,
Vector3
& hashgrid_origin,
Options
& options);
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void
setLigand(
AtomContainer
* sys);
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protected
:
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AtomTypes
& getAtomTypes();
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void
setup();
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void
setAtomType(
Atom
* atom,
const
String
& type_name);
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double
getES();
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AtomTypes
atom_types_
;
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};
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}
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#endif // BALL_SCORING_FUNCTIONS_PLPSCORING_H
BALL::String
Definition:
string.h:64
BALL::TVector3< float >
scoringFunction.h
BALL::ScoringFunction
Definition:
scoringFunction.h:28
BALL::AtomTypes
Definition:
atomTypes.h:28
BALL::PLPScoring
Definition:
PLPScoring.h:33
BALL::AtomContainer
Definition:
atomContainer.h:29
BALL::PLPScoring::atom_types_
AtomTypes atom_types_
Definition:
PLPScoring.h:51
BALL::Options
Definition:
options.h:46
MMFF94.h
BALL
-*- Mode: C++; tab-width: 2; -*-
Definition:
constants.h:12
BALL::Atom
Definition:
atom.h:87
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
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