AddorRemoveCsts.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.
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// (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/enzdes/movers/AddorRemoveCsts.hh
/// @author Florian Richter (floric@u.washington.edu)

#ifndef INCLUDED_protocols_enzdes_AddorRemoveCsts_hh
#define INCLUDED_protocols_enzdes_AddorRemoveCsts_hh

#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <utility/tag/Tag.fwd.hh>
#include <protocols/filters/Filter.fwd.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <protocols/toolbox/match_enzdes_util/EnzConstraintIO.fwd.hh>

#include <utility/vector1.hh>



namespace protocols {
namespace enzdes {

enum CstAction {
  VOID = 1,
  ADD_NEW,
  ADD_PREGENERATED,
  REMOVE
};


/// @brief A simple wrapper to get the functionality in EnzConstraintIO
/// into mover format
class AddOrRemoveMatchCsts : public protocols::moves::Mover {

public:  //Constructor / Destructor

  AddOrRemoveMatchCsts();

  AddOrRemoveMatchCsts( AddOrRemoveMatchCsts const & other );

  ~AddOrRemoveMatchCsts();

public:

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

  protocols::moves::MoverOP fresh_instance() const;

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

  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 & );
  
  virtual void parse_def( utility::lua::LuaObject const & def,
          utility::lua::LuaObject const & score_fxns,
          utility::lua::LuaObject const & tasks,
          protocols::moves::MoverCacheSP cache );

  // @brief Set the name of the constraint file. Overwrites the file name that might be read in during parse_my_tag.
  void cstfile( std::string const & setting );

  static
  toolbox::match_enzdes_util::EnzConstraintIOCOP
  get_const_EnzConstraintIO_for_cstfile( std::string cstfile = "" );

  void set_cst_action(CstAction action){ cst_action_=action; }
  void set_accept_blocks_missing_header( bool setting ){ accept_blocks_missing_header_ = setting; }
  void set_keep_covalent( bool setting ){ keep_covalent_ = setting; }


protected:

  toolbox::match_enzdes_util::EnzConstraintIOOP
  get_EnzConstraintIO_for_cstfile(
    std::string const cstfile
  );

private:

  /// Save the contents of the constraint files that are read in for reuse.
  static std::map< std::string, toolbox::match_enzdes_util::EnzConstraintIOOP > cstfile_map_;

  std::string option_cstfile_; // Read from options system if no user-defined constraint file is given.
  std::string cstfile_; // May be set either by the parser or programmatically.
  CstAction cst_action_;
  bool keep_covalent_, accept_blocks_missing_header_, fail_on_constraints_missing_;

  ///atm this scorefunction is only used if the user specifes a covalent ambiguous constraint
  ///in which case the ambiguity is resolved at the time of newly adding the constraints, and the
  ///covalent connection established according to the then best constraints.
  core::scoring::ScoreFunctionOP sfxn_;
};

} // enzdes
} // protocols


#endif /*INCLUDED_protocols_enzdes_AddorRemoveCsts_HH*/