Rotate.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_Rotate_hh
#define INCLUDED_protocols_ligand_docking_Rotate_hh

// Unit Headers
#include <protocols/rigid/RigidBodyMover.fwd.hh>
#include <protocols/ligand_docking/DistributionMap.hh>
#include <protocols/moves/Mover.hh>

//// Scripter Headers
#include <utility/tag/Tag.fwd.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <protocols/filters/Filter.fwd.hh>

//// Scoring grid headers
// AUTO-REMOVED #include <protocols/qsar/scoring_grid/GridManager.fwd.hh>

//// Project Headers
#include <core/kinematics/Jump.hh>
// AUTO-REMOVED #include <core/pose/Pose.hh>
#include <core/grid/CartGrid.fwd.hh>

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



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

namespace protocols {
namespace ligand_docking {

struct Rotate_info{ // including default values
  std::string chain;
  core::Size chain_id;// looking this up from chain is slow so we store it
  core::Size jump_id; // looking this up from chain is slow so we store it
  Distribution distribution;
  core::Size degrees;
  core::Size cycles;
  utility::vector1<core::Size> tag_along_chains; // must be one residue per chain, eg water, metal
  utility::vector1<core::Size> tag_along_jumps;
  utility::vector1<core::Size> tag_along_residues;
};

struct Ligand_info{
  core::conformation::ResidueCOPs residues; // multiple per main ligand
  core::conformation::ResidueCOPs tag_along_residues; // one per tag_along_chain
  int atr;
  int rep;
  core::kinematics::Jump jump;
  Ligand_info();
  Ligand_info(core::conformation::ResidueCOPs const residues, int atr, int rep);
  Ligand_info(core::conformation::ResidueCOPs const residues, std::pair<int,int> scores, core::kinematics::Jump jump);
  bool operator<(Ligand_info const ligand_info) const;
  bool operator<(std::pair<int,int> const scores) const;
  core::conformation::ResidueCOPs const & get_residues() const;
};

class Rotate: public protocols::moves::Mover
{
public:
  Rotate();
  Rotate(Rotate_info rotate_info);
  virtual ~Rotate();
  Rotate(Rotate const & that);

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

  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:
  void rotate_ligand(
      utility::pointer::owning_ptr<core::grid::CartGrid<int> >  const & grid,
      core::pose::Pose & pose
  );

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

  ///@brief  These should have repulsive and attractive scores under the threshold
  utility::vector1< Ligand_info> create_random_rotations(
      utility::pointer::owning_ptr<core::grid::CartGrid<int> > const & grid,
      protocols::rigid::RigidBodyMoverOP const mover,
      core::pose::Pose & pose,
      core::Size chain_begin
  )const;

//  utility::vector1<Ligand_info> create_random_rotations(
//      protocols::rigid::RigidBodyMoverOP const ,
//      core::Size const begin,
//      core::pose::Pose & pose) const;

  Ligand_info create_random_rotation(
      utility::pointer::owning_ptr<core::grid::CartGrid<int> > const & grid,
      protocols::rigid::RigidBodyMoverOP const mover,
      core::Vector const center,
      core::Size const begin,
      core::Size const end,
      core::pose::Pose & local_pose
  ) const;
/*
  Ligand_info create_random_rotation(
      protocols::rigid::RigidBodyMoverOP const mover,
      core::Vector const center,
      core::Size const begin,
      core::Size const end,
      core::pose::Pose & local_pose) const;
*/
  Rotate_info rotate_info_;
}; // class Rotate

/// Convenience Functions for use with Rotate

bool check_score(
    Ligand_info const ligand,
    core::Size const heavy_atom_number
);

bool check_RMSD(
    Ligand_info const ligand,
    core::Size const heavy_atom_number,
    utility::vector1< Ligand_info> const & ligands
);

void apply_rotate(
    protocols::rigid::RigidBodyMoverOP mover,
    core::pose::Pose & pose,
    core::Vector const & center,
    core::Size jump_id,
    utility::vector1<core::Size> tag_along_chains
);

void add_ligand_conditionally(
    Ligand_info const & ligand_info,
    utility::vector1< Ligand_info> & ligands,
    core::Size const heavy_atom_number
);

} //namespace ligand_docking
} //namespace protocols

#endif