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include
BALL
SCORING
COMPONENTS
fragmentationalSolvation.h
Go to the documentation of this file.
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/* fragmentationalSolvation.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_COMPONENTS_FRAGMENTATIONALSOLVATION_H
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#define BALL_SCORING_COMPONENTS_FRAGMENTATIONALSOLVATION_H
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#include <
BALL/SCORING/COMPONENTS/solvation.h
>
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namespace
BALL
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{
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class
BALL_EXPORT
FragmentationalSolvation
:
public
Solvation
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{
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public
:
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FragmentationalSolvation
(
ScoringFunction
& sf);
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void
update(
const
AtomPairVector
& pair_vector);
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double
updateScore();
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private
:
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double
getDesolvatedFraction(
const
Atom
* it,
const
HashGrid3<Atom*>
* hashgrid);
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Vector3
getAtomCell(
Atom
* atom,
const
HashGrid3<Atom*>
* hashgrid);
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};
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}
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#endif // BALL_SCORING_COMPONENTS_FRAGMENTATIONALSOLVATION_H
BALL::TVector3< float >
BALL::Solvation
Definition:
SCORING/COMPONENTS/solvation.h:33
BALL::ScoringFunction
Definition:
scoringFunction.h:28
BALL::FragmentationalSolvation
Definition:
fragmentationalSolvation.h:32
BALL::HashGrid3
Definition:
hashGrid.h:43
solvation.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
BALL::AtomPairVector
std::vector< std::pair< Atom *, Atom * > > AtomPairVector
Definition:
scoringFunction.h:24
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