RotamerBoltzCalculator.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 protocols/toolbox/PoseMetricCalculators/RotamerBoltzCalculator.hh
/// @brief Calculates Rotamer occupancy of each rotameric state in a given set of residues. 
/// @author Hetu Kamisetty



#ifndef INCLUDED_protocols_toolbox_pose_metric_calculators_RotamerBoltzCalculator_hh
#define INCLUDED_protocols_toolbox_pose_metric_calculators_RotamerBoltzCalculator_hh
#include <protocols/toolbox/pose_metric_calculators/RotamerBoltzCalculator.fwd.hh>
#include <protocols/moves/Mover.fwd.hh>
#include <protocols/simple_moves/MinMover.fwd.hh>
#include <core/pose/metrics/PoseMetricCalculatorBase.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
// AUTO-REMOVED #include <core/pack/task/TaskFactory.fwd.hh>
// AUTO-REMOVED #include <core/pack/task/PackerTask.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/conformation/Residue.fwd.hh>
#include <core/types.hh>
//#include <core/pack/rotamer_set/RotamerSet.hh>
#include <core/pack/rotamer_set/RotamerSet.fwd.hh>
#include <core/pack/rotamer_set/RotamerSets.fwd.hh>
// AUTO-REMOVED #include <core/pack/rotamer_set/RotamerSetFactory.fwd.hh>
#include <utility/vector0.fwd.hh>
// AUTO-REMOVED #include <utility/string_util.hh>

#include <core/pack/task/PackerTask.fwd.hh>
#include <utility/vector1.hh>

//Auto Headers
#include <protocols/simple_filters/ScoreTypeFilter.hh>




namespace protocols{
namespace toolbox {
namespace pose_metric_calculators {

class RotamerBoltzCalculator: public core::pose::metrics::StructureDependentCalculator{

public:

  RotamerBoltzCalculator(core::scoring::ScoreFunctionOP scorefxn, core::Real temp, core::Real repacking_radius=6.0);
  //computeBoltzWeight(utility::vector0<int> moltres_to_pack, utility::vector0<int> rotid_in_moltres, core::Real temp);//gives rotamer id into rotamerset for each position of interest. 
  //computeBoltzWeight(utility::vector0<int> rot_to_pack);//gives rot_to_pack where entry is rotameric id into rotamersets
  utility::vector1<core::Real> computeAllBoltz(core::pose::Pose& pose);
  core::Real computeBoltzWeight(core::pose::Pose& pose, core::Size resi);
  core::pose::metrics::PoseMetricCalculatorOP clone() const { return new RotamerBoltzCalculator(scorefxn(), temperature()); };

protected:
  virtual void lookup( std::string const & key, basic::MetricValueBase * valptr ) const;
  virtual std::string print( std::string const & key ) const;
  virtual void recompute( core::pose::Pose const & this_pose );
  core::Real computeBoltzWeight(core::pose::Pose& pose, core::Size resi, protocols::simple_moves::MinMoverOP min_mover, core::pack::task::PackerTaskOP task);

  core::scoring::ScoreFunctionOP scorefxn() const {return scorefxn_;};
  //core::kinematics::MoveMapOP mm();
  //protocols::simple_moves::MinMover min_mover();
  core::Real computeBoltzSum(core::Real init_score, utility::vector1<core::Real> scores);
  protocols::simple_moves::MinMoverOP init_minmover(core::pose::Pose& pose, core::Size resi, bool unbound, core::pack::task::PackerTaskOP  task);
  core::pack::task::PackerTaskOP init_task(core::pose::Pose& pose, core::Size resi);
  protocols::simple_filters::ScoreTypeFilter stf(){
    return stf_;
  }
  void temperature(core::Real temp){
    temperature_= temp;
  }
  void repacking_radius(core::Real rad) {
    repacking_radius_ = rad;
  }
  core::Real repacking_radius() const{
    return repacking_radius_;
  }
  core::Real temperature() const{
    return temperature_;
  }

private:
  //core::pose:: Pose & pose_;
  core::Real rb_jump(){
    return rb_jump_;
  }
  core::Real rb_jump_;
  core::Real repacking_radius_;
  //utility::vector0<int> init_rot_to_pack(core::pack::rotamer_set::RotamerSetsCOP rotamer_sets, core::Size rot_to_miss);
  utility::vector0<int> init_rot_to_pack(core::pack::rotamer_set::RotamerSetsCOP rotamer_sets, core::Size moltenres, core::Size rot_to_fix);
  core::scoring::ScoreFunctionOP scorefxn_;
  //core::kinematics::MoveMapOP mm_;
  //protocols::simple_moves::MinMover min_mover_;
  core::Real temperature_;
  protocols::simple_filters::ScoreTypeFilter const stf_;
  utility::vector1<core::Real>all_boltz_;
  core::pack::rotamer_set::RotamerSetOP rotset_;

};

} // namespace pose_metric_calculators
} // namespace toolbox
} // namespace protocols

#endif