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include
BALL
SCORING
COMPONENTS
fresnoTypes.h
Go to the documentation of this file.
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/* fresnoTypes.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: Slick-development Team, Marcel Schumann $
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// ----------------------------------------------------
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#ifndef BALL_SCORING_COMPONENTS_FRESNOTYPES_H
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#define BALL_SCORING_COMPONENTS_FRESNOTYPES_H
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#include <
BALL/SCORING/COMMON/scoringComponent.h
>
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#include <
BALL/KERNEL/system.h
>
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namespace
BALL
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{
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class
BALL_EXPORT
FresnoTypes
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{
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public
:
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enum
TypeAssignment
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{
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ASSIGNMENT__ELDRIDGE
,
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ASSIGNMENT__FRESNO
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};
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enum
FresnoType
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{
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UNKNOWN
,
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LIPOPHILIC
,
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HBOND_DONOR
,
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HBOND_ACCEPTOR_DONOR
,
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HBOND_ACCEPTOR
,
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HBOND_HYDROGEN
,
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POLAR
,
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METAL
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};
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FresnoTypes
(
AtomContainer
* system);
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virtual
~FresnoTypes
() {}
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virtual
bool
setup();
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const
HashMap<const Atom*, Size>
* getTypeMap()
const
;
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private
:
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AtomContainer
* container_;
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//_ The hash map containing the mapping of atom pointers to atom types
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HashMap<const Atom*, Size>
type_map_;
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};
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}
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#endif // BALL_SCORING_COMPONENTS_FRESNOTYPES_H
system.h
BALL::FresnoTypes::HBOND_HYDROGEN
Definition:
fresnoTypes.h:98
BALL::FresnoTypes::HBOND_ACCEPTOR
Definition:
fresnoTypes.h:94
BALL::FresnoTypes::POLAR
Definition:
fresnoTypes.h:116
BALL::FresnoTypes::TypeAssignment
TypeAssignment
Definition:
fresnoTypes.h:38
BALL::AtomContainer
Definition:
atomContainer.h:29
scoringComponent.h
BALL::FresnoTypes::FresnoType
FresnoType
Definition:
fresnoTypes.h:51
BALL::FresnoTypes::~FresnoTypes
virtual ~FresnoTypes()
Definition:
fresnoTypes.h:124
BALL
-*- Mode: C++; tab-width: 2; -*-
Definition:
constants.h:12
BALL::FresnoTypes::LIPOPHILIC
Definition:
fresnoTypes.h:65
BALL::FresnoTypes
Definition:
fresnoTypes.h:33
BALL::FresnoTypes::ASSIGNMENT__ELDRIDGE
Definition:
fresnoTypes.h:42
BALL::FresnoTypes::HBOND_DONOR
Definition:
fresnoTypes.h:74
BALL::HashMap
HashMap class based on the STL map (containing serveral convenience functions)
Definition:
hashMap.h:73
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::FresnoTypes::HBOND_ACCEPTOR_DONOR
Definition:
fresnoTypes.h:83
BALL::FresnoTypes::UNKNOWN
Definition:
fresnoTypes.h:55
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