InterfaceScoreCalculator.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
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file   core/pack/task/ResfileReader.hh
/// @brief  header of classes for resfile options
/// @author Gordon Lemmon

#ifndef INCLUDED_protocols_ligand_docking_InterfaceScoreCalculator_hh
#define INCLUDED_protocols_ligand_docking_InterfaceScoreCalculator_hh

// Unit Headers
#include <protocols/moves/Mover.hh>
#include <protocols/ligand_docking/InterfaceScoreCalculator.fwd.hh>

// Scripter Headers
#include <utility/tag/Tag.fwd.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <protocols/filters/Filter.fwd.hh>
// AUTO-REMOVED #include <protocols/qsar/scoring_grid/GridManager.hh>

//// Project Headers
// AUTO-REMOVED #include <core/pose/Pose.hh>
#include <protocols/jd2/Job.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

#include <utility/vector1.hh>


///////////////////////////////////////////////////////////////////////

namespace protocols {
namespace ligand_docking {

class InterfaceScoreCalculator : public protocols::moves::Mover
{
public:
  InterfaceScoreCalculator();
  virtual ~InterfaceScoreCalculator();
  InterfaceScoreCalculator(InterfaceScoreCalculator const & that);

  virtual protocols::moves::MoverOP clone() const;
  virtual protocols::moves::MoverOP fresh_instance() const;
  virtual std::string get_name() const;

  void chains(std::vector<std::string> const & chains);

  void score_fxn(core::scoring::ScoreFunctionOP const & score_fxn);

  void parse_my_tag(
    utility::tag::TagPtr const tag,
    protocols::moves::DataMap &,
    protocols::filters::Filters_map const &,
    protocols::moves::Movers_map const &,
    core::pose::Pose const &
  );

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

private:
  utility::vector1<std::string> chains_;
  core::pose::PoseOP native_;
  core::scoring::ScoreFunctionOP score_fxn_;

  void
  add_scores_to_job(
    core::pose::Pose & pose,
    protocols::jd2::JobOP job
  ) const;

  void
  append_ligand_docking_scores(
      core::pose::Pose const & after,
      protocols::jd2::JobOP job
  ) const;

  void
  append_ligand_docking_scores(
    core::Size jump_id,
    core::pose::Pose const & after,
    protocols::jd2::JobOP job
  ) const;

};

} //namespace ligand_docking
} //namespace protocols

#endif