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include
BALL
SCORING
COMMON
scoringComponent.h
Go to the documentation of this file.
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/* scoringComponent.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_SCORINGCOMPONENT_H
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#define BALL_SCORING_COMMON_SCORINGCOMPONENT_H
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#include <
BALL/DATATYPE/string.h
>
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#include <
BALL/SCORING/COMMON/baseFunction.h
>
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#include <
BALL/SCORING/COMMON/scoringFunction.h
>
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#include <
BALL/KERNEL/atom.h
>
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namespace
BALL
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{
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class
ScoringFunction;
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class
BALL_EXPORT
ScoringComponent
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{
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public
:
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ScoringComponent
();
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ScoringComponent
(
const
ScoringComponent
& sc);
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ScoringComponent
(
ScoringFunction
& sf);
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void
selectBaseFunction(
String
function
);
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virtual
~
ScoringComponent
();
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virtual
void
clear();
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virtual
bool
setup();
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virtual
void
setupLigand();
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ScoringFunction
* getScoringFunction()
const
;
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void
setScoringFunction(
ScoringFunction
& sf);
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String
getName
()
const
;
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void
setName(
const
String
& name);
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const
String
& getTypeName();
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//virtual double getScore() const;
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double
getRawScore()
const
;
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double
getScaledScore()
const
;
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virtual
void
update(
const
vector<std::pair<Atom*, Atom*> >& pair_vector);
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virtual
double
updateScore();
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virtual
void
setLigandIntraMolecular(
bool
b);
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bool
isLigandIntraMolecular();
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bool
isGridable();
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bool
isAtomPairwise();
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void
setCoefficient(
const
double
& coeff);
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const
double
& getCoefficient();
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void
setNormalizationParameters(
double
stddev,
double
mean);
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void
getNormalizationParameters(
double
& stddev,
double
& mean);
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bool
isEnabled();
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void
enable();
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void
disable();
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protected
:
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bool
ligand_intra_molecular_
;
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bool
gridable_
;
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bool
atom_pairwise_
;
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ScoringFunction
*
scoring_function_
;
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ScoringBaseFunction
*
base_function_
;
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double
score_
;
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double
coefficient_
;
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double
stddev_
;
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double
mean_
;
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double
scaleScore(
double
score)
const
;
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bool
enabled_
;
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String
type_name_
;
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private
:
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String
name_;
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};
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}
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#endif // BALL_SCORING_COMMON_SCORINGCOMPONENT_H
baseFunction.h
BALL::ScoringComponent::base_function_
ScoringBaseFunction * base_function_
Definition:
scoringComponent.h:128
BALL::String
Definition:
string.h:61
string.h
BALL::ScoringComponent::enabled_
bool enabled_
Definition:
scoringComponent.h:145
scoringFunction.h
BALL::ScoringFunction
Definition:
scoringFunction.h:28
BALL::ScoringComponent::gridable_
bool gridable_
Definition:
scoringComponent.h:119
BALL::ScoringComponent
Definition:
scoringComponent.h:38
BALL::ScoringComponent::score_
double score_
Definition:
scoringComponent.h:130
BALL::ScoringComponent::stddev_
double stddev_
Definition:
scoringComponent.h:134
BALL::RTTI::getName
const char * getName()
Definition:
rtti.h:97
BALL::ScoringComponent::type_name_
String type_name_
Definition:
scoringComponent.h:153
BALL::ScoringBaseFunction
Definition:
baseFunction.h:14
BALL::ScoringComponent::coefficient_
double coefficient_
Definition:
scoringComponent.h:132
BALL::ScoringComponent::atom_pairwise_
bool atom_pairwise_
Definition:
scoringComponent.h:124
atom.h
BALL::ScoringComponent::ligand_intra_molecular_
bool ligand_intra_molecular_
Definition:
scoringComponent.h:114
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::ScoringComponent::mean_
double mean_
Definition:
scoringComponent.h:135
BALL::ScoringComponent::scoring_function_
ScoringFunction * scoring_function_
Definition:
scoringComponent.h:126
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