AddCavitiesMover.hh

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
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/// @file   protocols/simple_moves/AddCavitiesMover.hh
///
/// @brief
/// @author


#ifndef INCLUDED_protocols_simple_moves_AddCavitiesMover_hh
#define INCLUDED_protocols_simple_moves_AddCavitiesMover_hh

#include <core/scoring/packstat/types.hh>
#include <core/scoring/packstat/CavityBall.hh>
#include <core/scoring/packstat/compute_sasa.hh>

#include <protocols/moves/Mover.hh>

// AUTO-REMOVED #include <core/conformation/Residue.hh>

#include <core/conformation/Residue.fwd.hh>
#include <utility/vector1.hh>



namespace protocols {
namespace simple_moves {


class AddCavitiesMover : public protocols::moves::Mover {
public:

  AddCavitiesMover(
    core::Size max_cav  = 100,
    core::Real min_size = 1.2,
    core::Size min_nb   = 150,
    core::Real min_sep  = 3.0
  );

  void
  clear_suckers(
    core::pose::Pose & pose
  );

  void
  add_suckers(
    core::pose::Pose & pose
  );

  virtual
  void
  apply(
    core::pose::Pose & pose
  );
  virtual std::string get_name() const;

protected:

  core::id::AtomID
  get_closest_heavy_atom(
    core::pose::Pose & pose,
    numeric::xyzVector<core::Real> xyz
  );

  core::conformation::ResidueOP
  get_suck_res();

  core::scoring::packstat::CavBalls
  get_cavities(
    core::pose::Pose & pose,
    core::Real nbdis,
    int nbcount,
    core::Real minsep
  );

  core::Size max_cav_;
  core::Real min_size_;
  core::Size min_nb_;
  core::Real min_sep_;
  core::scoring::packstat::SasaOptions opts;

};




} // end namespace simple_moves
} // end namespace protocols

#endif