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// -*- 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
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