EnzdesCacheableObserver.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 .hh file for enzdes cacheable observer
/// @brief
/// @author Florian Richter, floric@u.washington.edu

#ifndef INCLUDED_protocols_toolbox_match_enzdes_util_EnzdesCacheableObserver_hh
#define INCLUDED_protocols_toolbox_match_enzdes_util_EnzdesCacheableObserver_hh

//unit headers
#include <protocols/toolbox/match_enzdes_util/EnzdesCacheableObserver.fwd.hh>
#include <core/pose/datacache/CacheableObserver.hh>

//package headers
#include <protocols/toolbox/match_enzdes_util/EnzdesCstCache.fwd.hh>
#include <protocols/toolbox/match_enzdes_util/EnzdesSeqRecoveryCache.fwd.hh>
#include <protocols/toolbox/match_enzdes_util/EnzdesLoopsFile.fwd.hh>

//project headers
#include <core/conformation/Residue.fwd.hh>
#include <core/pack/task/PackerTask.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <core/conformation/signals/LengthEvent.fwd.hh>

//utility headers
#include <utility/signals/Link.hh>

#include <map>

#include <core/scoring/constraints/Constraint.fwd.hh>
#include <utility/vector1.hh>

#ifdef WIN32
  #include <core/scoring/constraints/Constraint.hh>
#endif


namespace protocols {
namespace toolbox {
namespace match_enzdes_util {


/// @brief convenience function to get a cacheable observer from a pose
EnzdesCacheableObserverOP
get_enzdes_observer(
  core::pose::Pose & pose );

EnzdesCacheableObserverCOP
get_enzdes_observer(
  core::pose::Pose const & pose );

class EnzdesCacheableObserver : public core::pose::datacache::CacheableObserver {

public: //typedefs

  //typedef utility::signals::Link Link;

public: //constructor/destructor/

  EnzdesCacheableObserver();

  EnzdesCacheableObserver( EnzdesCacheableObserver const & other );

  ~EnzdesCacheableObserver();

  virtual
  core::pose::datacache::CacheableObserverOP
  clone();

  virtual
  core::pose::datacache::CacheableObserverOP
  create();

public: //observer interface

  virtual
  bool is_attached() const;

protected: //observer interface

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

  virtual
  void detach_impl();

  void
  on_length_change( core::conformation::signals::LengthEvent const & event );

public: //enzdes specific stuff

  void
  set_cst_cache(
    toolbox::match_enzdes_util::EnzdesCstCacheOP cst_cache
  );

  toolbox::match_enzdes_util::EnzdesCstCacheOP
  cst_cache();

  toolbox::match_enzdes_util::EnzdesCstCacheCOP
  cst_cache() const;

  std::map< core::Size, utility::vector1< core::conformation::ResidueCOP > > const &
  lig_rigid_body_confs() const;

  void
  set_rigid_body_confs_for_lig(
    core::Size seqpos,
    utility::vector1< core::conformation::ResidueCOP > const & rg_confs
  );

  void
  erase_rigid_body_confs_for_lig(
    core::Size seqpos );

  void set_seq_recovery_cache( EnzdesSeqRecoveryCacheOP seq_recovery_cache);

  EnzdesSeqRecoveryCacheOP get_seq_recovery_cache();
  EnzdesSeqRecoveryCacheCOP get_seq_recovery_cache() const;

  void
  set_enzdes_loops_file(
    EnzdesLoopsFileCOP loopfile_in
  );

  EnzdesLoopsFileCOP
  enzdes_loops_file() const;

  void
  setup_favor_native_constraints(
    core::pose::Pose & pose,
    core::pack::task::PackerTaskCOP task,
    core::pose::Pose const & native_pose
  );

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


private:

  //enzdes constraint storage
  toolbox::match_enzdes_util::EnzdesCstCacheOP cst_cache_;
  //contains wt seq and keeps track of the designed residues
  EnzdesSeqRecoveryCacheOP seq_recovery_cache_;

  //favor native constraints
  core::scoring::constraints::ConstraintCOPs favor_native_constraints_;

  //evtl loops file
  EnzdesLoopsFileCOP enz_loops_file_;

  // storage for different rigid body conformations for ligands
  //e.g. from matching or docking
  std::map< core::Size, utility::vector1< core::conformation::ResidueCOP > > lig_rigid_body_confs_;

  utility::signals::Link length_event_link_;

};


} //match_enzdes_util
} //toolbox
} //protocols


#endif