RRReporterHuman.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 src/protocols/rotamer_recovery/RRReporterHuman.hh
/// @author Matthew O'Meara (mattjomeara@gmail.com)
///
///
///
///The rotamer recovery will be output to the screen. Output looks like:
/// # native_structure_tag1
/// # total = 30
///    resi_idx  nat_bb_bin      pct_bb    nat_rot1    pct_rot1    nat_rot2    pct_rot2    nat_rot3    pct_rot3    nat_rot4    pct_rot4
///           1           E      1.0000           1      1.0000           2      1.0000           1      1.0000         999      0.0000
///           2           B      1.0000           2      1.0000           1      1.0000         999      0.0000         999      0.0000
///    ...
///
/// # native_structure_tag2
/// # total = 30
///    resi_idx  nat_bb_bin      pct_bb    nat_rot1    pct_rot1    nat_rot2    pct_rot2    nat_rot3    pct_rot3    nat_rot4    pct_rot4
///           1           E      1.0000           1      1.0000           2      1.0000           1      1.0000         999      0.0000
///           2           B      1.0000           2      1.0000           1      1.0000         999      0.0000         999      0.0000
///    ...

/// Where the # total is how many proteins compared.
/// resi_idx = residue index
/// nat_bb_bin = dssp naming for bb
/// pct_bb = fraction matching backbone bins
/// nat_rot1 = chi 1
/// pct_rot1 = fraction matching chi bins
/// If 999 appears, that means that the amino acid does not have that chi angle
///



#ifndef INCLUDED_protocols_rotamer_recovery_RRReporterHuman_HH
#define INCLUDED_protocols_rotamer_recovery_RRReporterHuman_HH

// Unit Headers
#include <protocols/rotamer_recovery/RRReporterHuman.fwd.hh>
#include <protocols/rotamer_recovery/RRReporter.hh>

// Project Headers
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/pack/dunbrack/DunbrackRotamer.fwd.hh>
#include <core/conformation/Residue.fwd.hh>

// Utility headers
#include <utility/pointer/ReferenceCount.hh>
#include <utility/vector1.hh>

// C++ Headers
#include <map>

//Auto Headers
#include <string>



namespace protocols {
namespace rotamer_recovery {

class PerNativeRRReporterHuman : public utility::pointer::ReferenceCount {

public: // public constructors / destructors

  PerNativeRRReporterHuman();

  PerNativeRRReporterHuman(
    core::pose::Pose const & native_pose
  );

  virtual ~PerNativeRRReporterHuman();

  PerNativeRRReporterHuman( PerNativeRRReporterHuman const & src );

private: // private helper functions

  ///@brief return one character code for region of Ramachandran plot
  char
  torsion2big_bin(
    core::Real const phi,
    core::Real const psi,
    core::Real const omega);

public: // public interface

  void
  set_native(
    core::pose::Pose const & native_pose);

  void
  report_rotamer_recovery(
    core::pose::Pose const & /*decoy_pose*/,
    core::conformation::Residue const & res,
    core::Real score,
    bool recovered);

  bool
  initialized() const;

  void
  show(
    std::ostream & out,
    core::Size column_width = 12,
    core::Size precision = 4
  ) const;

private: // private member data

  bool initialized_;
  core::pose::PoseCOP native_pose_;
  utility::vector1< char > nat_bb_bins_;
  utility::vector1< core::pack::dunbrack::RotVector > nat_rots_;
  utility::vector1< core::pack::dunbrack::RotVector > nat_chis_;

  utility::vector1< utility::vector1< core::Real > > res_scores_;
  utility::vector1< utility::vector1< bool > > res_recovered_;

};


///@brief The reporting functionality for the rotamer recovery test in
///a human readable format.
class RRReporterHuman : public RRReporter {

public: // constructors destructors

  RRReporterHuman();

  RRReporterHuman( RRReporterHuman const & src );

  ~RRReporterHuman();

private: // private helper functions


  void
  write_header(
    std::ostream & out
  ) const;

public: // public interface

  void
  set_comparer_info(
    std::string const & comparer_name,
    std::string const & comparer_params);

  void
  set_protocol_info(
    std::string const & protocol_name,
    std::string const & protocol_params);

  virtual
  void
  reset_recovery();

  virtual
  void
  report_rotamer_recovery(
    core::pose::Pose const & pose1,
    core::pose::Pose const & pose2,
    core::conformation::Residue const & res1,
    core::conformation::Residue const & res2,
    core::Real score,
    bool recovered
  );

  virtual
  core::Real
  recovery_rate() const;

  virtual
  void
  show(std::ostream & out ) const;

  virtual
  void
  show() const;

private:

  std::string protocol_name_;
  std::string protocol_params_;
  std::string comparer_name_;
  std::string comparer_params_;
  core::Size column_width_;
  core::Size precision_;
  std::map< std::string, PerNativeRRReporterHuman > per_native_recovery_;
  core::Real residues_considered_;
  core::Size rotamers_recovered_;
  core::Real recovery_score_mean_;
  core::Real recovery_score_m2_;
};


} // namespace rotamer_recovery
} // namespace protocols


#endif // include guard