Transform.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
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/// @file   /grid/src/protocols/ligand_docking/Transform.hh
/// @author Sam DeLuca

#ifndef INCLUDED_protocols_ligand_docking_Transform_hh
#define INCLUDED_protocols_ligand_docking_Transform_hh

#include <protocols/moves/Mover.hh>
#include <protocols/ligand_docking/Transform.fwd.hh>

#include <core/conformation/Residue.fwd.hh>
#include <core/kinematics/Jump.fwd.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace ligand_docking {

enum MoveType
{
  conformerMove,
  transformMove
};

struct Transform_info{ // including default values

public:
  std::string chain;
  core::Size chain_id;
  core::Size jump_id;
  core::Real move_distance;
  core::Real box_size;
  core::Real angle;
  core::Size cycles;
  core::Real temperature;
  core::Size repeats;
  Transform_info(): chain(""), move_distance(0),box_size(0), angle(0), cycles(0),repeats(1){};
};

class Transform: public protocols::moves::Mover
{
public:
  Transform();
  Transform(
    std::string const & chain,
    core::Real const & box_size,
    core::Real const & move_distance,
    core::Real const & angle,
    core::Size const & cycles,
    core::Real const & temp
  );
  virtual ~Transform();
  virtual protocols::moves::MoverOP clone() const;
  virtual protocols::moves::MoverOP fresh_instance() const;
  virtual std::string get_name() const;

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

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

private:
  utility::vector1<std::pair<core::SSize,core::kinematics::Jump> > transform_ligand(core::pose::Pose & pose);
  core::Size change_conformer(core::pose::Pose & pose, core::Size const & seqpos);

  void revert_conformer(
    core::pose::Pose & pose,
    core::Size const & conformer_index,
    core::Size const & seqpos);

  void revert_jumps(
    core::pose::Pose & pose,
    utility::vector1<std::pair<core::SSize,core::kinematics::Jump> > const & jumps);

  void revert_move(
    core::pose::Pose & pose,
    MoveType const & move_type,
    core::Size const & conformer_index,
    core::Size const & seqpos,
    utility::vector1<std::pair<core::SSize,core::kinematics::Jump> > const & jumps);

private:
  //qsar::scoring_grid::GridManagerOP grid_manager_;
  Transform_info transform_info_;
  utility::vector1< core::conformation::ResidueOP >  ligand_conformers_;
  bool optimize_until_score_is_negative_;

};

}
}

#endif /* TRANSFORM_HH_ */