sideChainOptimizer.h

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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