Loading...
Searching...
No Matches
sideChainOptimizer.h
Go to the documentation of this file.
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_DOCKING_COMMON_SIDECHAINOPTIMIZER
#define BALL_DOCKING_COMMON_SIDECHAINOPTIMIZER
#ifndef BALL_SCORING_COMMON_SCORINGFUNCTION_H
#include <BALL/SCORING/COMMON/scoringFunction.h>
#endif
#ifndef BALL_STRUCTURE_ROTAMERLIBRARY_H
#include <BALL/STRUCTURE/rotamerLibrary.h>
#endif
#include <set>
#include <list>
namespace BALL
{
class BALL_EXPORT SideChainOptimizer
{
public:
SideChainOptimizer(ScoringFunction* sf);
~SideChainOptimizer();
void setFlexibleResidues(const std::set<String>& residues_IDs);
void optimize();
void findFlexibleSideChains(std::set<Residue*>& residues, const double& dist_cutoff, const double& min_B_factor);
private:
FragmentDB* frag_db_;
RotamerLibrary* rotamer_lib_;
ScoringFunction* scoring_function_;
list<Residue*> residues_;
};
}
#endif
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::FragmentDB
Definition fragmentDB.h:45
BALL::RotamerLibrary
Rotamer Library Class.
Definition rotamerLibrary.h:34
BALL::ScoringFunction
Definition scoringFunction.h:29
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
Definition constants.h:13
BALL::residues
BALL_EXPORT ResidueList residues(const AtomContainer &fragment, bool selected_only=false)
rotamerLibrary.h
scoringFunction.h