BALL
1.5.0
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include
BALL
DOCKING
COMMON
sideChainOptimizer.h
Go to the documentation of this file.
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// -*- Mode: C++; tab-width: 2; -*-
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// vi: set ts=2:
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//
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#ifndef BALL_DOCKING_COMMON_SIDECHAINOPTIMIZER
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#define BALL_DOCKING_COMMON_SIDECHAINOPTIMIZER
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#ifndef BALL_SCORING_COMMON_SCORINGFUNCTION_H
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#include <
BALL/SCORING/COMMON/scoringFunction.h
>
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#endif
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#ifndef BALL_STRUCTURE_ROTAMERLIBRARY_H
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#include <
BALL/STRUCTURE/rotamerLibrary.h
>
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#endif
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#include <set>
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#include <list>
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namespace
BALL
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{
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class
BALL_EXPORT
SideChainOptimizer
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{
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public
:
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SideChainOptimizer
(
ScoringFunction
* sf);
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~SideChainOptimizer
();
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void
setFlexibleResidues
(
const
std::set<String>& residues_IDs);
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void
optimize
();
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void
findFlexibleSideChains
(std::set<Residue*>& residues,
const
double
& dist_cutoff,
const
double
& min_B_factor);
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private
:
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FragmentDB
* frag_db_;
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RotamerLibrary
* rotamer_lib_;
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ScoringFunction
* scoring_function_;
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list<Residue*> residues_;
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};
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}
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#endif
scoringFunction.h
rotamerLibrary.h
BALL
Definition
constants.h:13
BALL::SideChainOptimizer
Definition
sideChainOptimizer.h:22
BALL::SideChainOptimizer::findFlexibleSideChains
void findFlexibleSideChains(std::set< Residue * > &residues, const double &dist_cutoff, const double &min_B_factor)
BALL::SideChainOptimizer::optimize
void optimize()
BALL::SideChainOptimizer::SideChainOptimizer
SideChainOptimizer(ScoringFunction *sf)
BALL::SideChainOptimizer::~SideChainOptimizer
~SideChainOptimizer()
BALL::SideChainOptimizer::setFlexibleResidues
void setFlexibleResidues(const std::set< String > &residues_IDs)
BALL::ScoringFunction
Definition
scoringFunction.h:29
BALL::FragmentDB
Definition
fragmentDB.h:45
BALL::RotamerLibrary
Rotamer Library Class.
Definition
rotamerLibrary.h:34
BALL_EXPORT
#define BALL_EXPORT
Definition
COMMON/global.h:50
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