PseudocontactShiftEnergyController.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 PseudocontactShiftEnergyController.hh
 ///
 /// @authorsv Christophe Schmitz & Oliver Lange
 ///
 /// @last_modified June 2009
 ////////////////////////////////////////////////

#ifndef INCLUDED_protocols_topology_broker_PseudocontactShiftEnergyController_hh
#define INCLUDED_protocols_topology_broker_PseudocontactShiftEnergyController_hh

// Unit Headers
#include <protocols/topology_broker/PseudocontactShiftEnergyController.fwd.hh>

// Package Headers
#include <protocols/topology_broker/TopologyClaimer.hh>
#include <protocols/topology_broker/DofClaim.fwd.hh>
// AUTO-REMOVED #include <core/scoring/constraints/ConstraintSet.hh>

// Project Headers
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <protocols/moves/MoverContainer.fwd.hh>


// ObjexxFCL Headers

// Utility headers
#include <utility/pointer/ReferenceCount.hh>

#include <utility/vector1.hh>


//// C++ headers

namespace protocols {
namespace topology_broker {

class PseudocontactShiftEnergyController : public TopologyClaimer {

  typedef TopologyClaimer Parent;
public:
                  PseudocontactShiftEnergyController(); //for factory

  virtual TopologyClaimerOP clone() const {
    return new PseudocontactShiftEnergyController( *this );
  }

  ///@brief type() is specifying the output name of the TopologyClaimer
  virtual std::string type() const {
    return _static_type_name();
  }

  static std::string _static_type_name() {
    return "PseudocontactShiftEnergyController";
  }

  virtual bool read_tag( std::string tag, std::istream & );

  virtual void set_defaults(); //eg before reading starts.


  virtual void add_mover(
    moves::RandomMover& /* random_mover */,
    core::pose::Pose const& /*pose*/,
    abinitio::StageID /*stageID*/, /* abinitio sampler stage */
    core::scoring::ScoreFunction const& /*scorefxn*/,
    core::Real /* progress */ /* progress within stage */
  );

  virtual void init_after_reading();

private:
  void
  control_grid_param();

  core::Real grid_edge_stage1_;
  core::Real grid_edge_stage2_;
  core::Real grid_edge_stage3_;
  core::Real grid_edge_stage4_;

  core::Real grid_step_stage1_;
  core::Real grid_step_stage2_;
  core::Real grid_step_stage3_;
  core::Real grid_step_stage4_;

  core::Real grid_small_cutoff_stage1_;
  core::Real grid_small_cutoff_stage2_;
  core::Real grid_small_cutoff_stage3_;
  core::Real grid_small_cutoff_stage4_;

  core::Real grid_large_cutoff_stage1_;
  core::Real grid_large_cutoff_stage2_;
  core::Real grid_large_cutoff_stage3_;
  core::Real grid_large_cutoff_stage4_;

  core::Real grid_cone_angle_cutoff_stage1_;
  core::Real grid_cone_angle_cutoff_stage2_;
  core::Real grid_cone_angle_cutoff_stage3_;
  core::Real grid_cone_angle_cutoff_stage4_;

  std::string grid_atom_name_1_stage1_;
  std::string grid_atom_name_1_stage2_;
  std::string grid_atom_name_1_stage3_;
  std::string grid_atom_name_1_stage4_;

  std::string grid_atom_name_2_stage1_;
  std::string grid_atom_name_2_stage2_;
  std::string grid_atom_name_2_stage3_;
  std::string grid_atom_name_2_stage4_;

  core::SSize grid_residue_num_1_stage1_;
  core::SSize grid_residue_num_1_stage2_;
  core::SSize grid_residue_num_1_stage3_;
  core::SSize grid_residue_num_1_stage4_;

  core::SSize grid_residue_num_2_stage1_;
  core::SSize grid_residue_num_2_stage2_;
  core::SSize grid_residue_num_2_stage3_;
  core::SSize grid_residue_num_2_stage4_;

  core::Real grid_k_vector_stage1_;
  core::Real grid_k_vector_stage2_;
  core::Real grid_k_vector_stage3_;
  core::Real grid_k_vector_stage4_;

  bool minimize_best_tensor_stage1_;
  bool minimize_best_tensor_stage2_;
  bool minimize_best_tensor_stage3_;
  bool minimize_best_tensor_stage4_;

  core::Real pcs_weight_stage1_;
  core::Real pcs_weight_stage2_;
  core::Real pcs_weight_stage3_;
  core::Real pcs_weight_stage4_;

  utility::vector1<std::string> filenames_;
  utility::vector1<core::Real> individual_weights_;

}; //class PseudocontactShiftEnergyController

}
}

#endif