ShakeStructureMover.hh

Go to the documentation of this file.

// -*- 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
/// @brief
/// @author Liz Kellogg

#ifndef INCLUDED_protocols_simple_moves_ShakeStructureMover_HH
#define INCLUDED_protocols_simple_moves_ShakeStructureMover_HH

#include <protocols/simple_moves/ShakeStructureMover.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
// AUTO-REMOVED #include <core/scoring/ScoreFunctionFactory.hh>

// C++ headers
// AUTO-REMOVED #include <cstdlib>

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

//protocols
#include <protocols/moves/Mover.hh>
#include <protocols/simple_moves/BackboneMover.fwd.hh>

#include <utility/vector1.hh>

namespace protocols {
namespace simple_moves {

  // no using in .hh files !
  // using namespace core;
  // using namespace scoring;

class ShakeStructureMover: public protocols::moves::Mover{
public:
  ShakeStructureMover();

  ShakeStructureMover(core::scoring::ScoreFunctionOP s);

  ShakeStructureMover(core::scoring::ScoreFunctionOP s,
    core::Real temperature);

  ShakeStructureMover(core::scoring::ScoreFunctionOP s,
    core::Real ens_diversity,
    core::Real ens_div_tolerance);

  virtual ~ShakeStructureMover();

  //setters
  void set_skip_low_temp_phase( bool truefalse);
  void set_mc_temperature(core::Real temp);
  void set_nrounds( int new_nrounds );
  void set_ramp_fa_rep(bool truefalse);
  void set_minimize_with_cst(bool truefalse);
  void set_scorefunction(core::scoring::ScoreFunction & s);
  void set_ensemble_diversity(core::Real ca_rmsd);
  void set_rmsd_target_tolerance(core::Real tol);
  void set_sc_min(bool truefalse);

  //accessors
  core::Real get_mc_temperature();
  bool get_ramp_fa_rep();
  bool get_minimize_with_cst();
  core::scoring::ScoreFunctionOP get_scorefunction();
  core::Real get_ensemble_diversity();
  core::Real get_rmsd_target_tolerance();
  bool get_sc_min();
  //
  core::Real get_harmonic_ca_cst_std_dev();
  core::Real get_ensemble_ca_rmsd();
  bool get_skip_low_temp_phase();
  bool get_min_cst();
  bool get_testing_phase();
  bool get_scorefunction_initialized();
  core::scoring::ScoreFunctionOP get_min_scorefunction();
  core::Size get_nrounds();
  //run-time

  void apply(core::pose::Pose & p);
  virtual std::string get_name() const;

protected:
  // for derived classes
  void set_testing_phase( bool truefalse );
  void set_mc_temp( core::Real temperature );
  void set_is_properly_initialized( bool truefalse );
  void set_min_scorefunction( core::scoring::ScoreFunctionOP scfxn );

private:
  core::Real mc_temp;
  bool ramp_fa_rep;
  bool min_cst;
  core::scoring::ScoreFunctionOP scorefxn;
  core::Real ensemble_ca_rmsd;
  core::Real ensemble_ca_rmsd_tolerance;
  bool is_properly_initialized;
  core::Real harmonic_ca_cst_std_dev;
  bool scorefunction_initialized;
  bool sc_min_only;
  int nrounds;
  double cst_weight;
  bool skip_low_temp_phase;
  core::scoring::ScoreFunctionOP min_scorefxn; //to avoid having to reinitialize
  //every time we minimize
  bool testing_phase;

protected:
    core::scoring::ScoreFunction
    reduce_fa_rep(float fraction_fa_rep, core::scoring::ScoreFunction & s);

  virtual void
    setup_for_run(core::pose::Pose & p);

  virtual void
    minimize_with_constraints(core::pose::Pose & p,
    core::scoring::ScoreFunction & s);

  virtual void
    setup_ca_constraints(core::pose::Pose & pose,
    core::scoring::ScoreFunction & s,
    float const CA_cutoff,
    float const cst_tol);

  virtual void
    run_mc(core::pose::Pose & p, core::scoring::ScoreFunction & s,
    core::Real temperature);

  core::Real
    set_temp_based_on_ens_diversity(core::pose::Pose & p,
    core::scoring::ScoreFunction & s);

  void
  setup_movers(
    protocols::simple_moves::SmallMoverOP gsmall,
    protocols::simple_moves::ShearMoverOP gshear,
    core::Real small_H_angle_max, core::Real small_E_angle_max, core::Real small_L_angle_max,
    core::Real shear_H_angle_max, core::Real shear_E_angle_max, core::Real shear_L_angle_max);

  void
    create_ensemble(core::pose::Pose & p,
    core::scoring::ScoreFunction & s);

};

} //protocols
} //simple_moves

#endif //INCLUDED_protocols_simple_moves_ShakeStructureMover_HH