StartFrom.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   protocols/ligand_docking/StartFrom.hh
/// @brief  header of classes for resfile options
/// @author Gordon Lemmon

#ifndef INCLUDED_protocols_ligand_docking_StartFrom_hh
#define INCLUDED_protocols_ligand_docking_StartFrom_hh

#include <protocols/ligand_docking/StartFrom.fwd.hh>

#include <core/pose/Pose.fwd.hh>

#include <protocols/moves/Mover.hh>
#include <core/types.hh>
// AUTO-REMOVED #include <numeric/xyzVector.hh>
#include <utility/vector1.hh>

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

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

namespace protocols {
namespace ligand_docking {

class StartFrom: public protocols::moves::Mover
{
public:
  StartFrom();
  virtual ~StartFrom();
  StartFrom(StartFrom 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 coords(core::Vector const & coords,std::string const & pdb_tag);

  void chain(std::string const & chain);

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

  // Undefined, commenting out to make PyRosetta compile
  //StartFrom(core::pose::Pose & pose);

  void parse_startfrom_file(std::string filename);

private:
  std::string chain_;
  std::map< std::string, utility::vector1<core::Vector> > starting_points_;
  std::map<std::string,core::Vector > potential_starting_positions_;
};

void move_ligand_to_desired_centroid(
  core::Size const jump_id,
  core::Vector const desired_centroid,
  core::pose::Pose & pose
);

} //namespace ligand_docking
} //namespace protocols

#endif