RRProtocolPackRotamers.cc

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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
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/// @file src/protocols/rotamer_recovery/RRProtocolPackRotamers.cc
/// @author Matthew O'Meara (mattjomeara@gmail.com)

// Unit Headers
#include <protocols/rotamer_recovery/RRProtocolPackRotamers.hh>

// Project Headers
#include <protocols/rotamer_recovery/RRComparer.hh>
#include <protocols/rotamer_recovery/RRReporter.hh>

// Platform Headers
#include <basic/Tracer.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/pack/pack_rotamers.hh>
#include <core/pose/Pose.hh>
#include <core/scoring/ScoreFunctionFactory.hh>

// C++ Headers
#include <string>

//Auto Headers
#include <utility/vector1.hh>

using std::string;
using core::Size;
using core::pack::pack_rotamers;
using core::pose::Pose;
using core::scoring::ScoreFunction;
using core::scoring::getScoreFunction;
using core::pack::task::PackerTask;
using basic::Tracer;

namespace protocols {
namespace rotamer_recovery {

static Tracer TR("protocol.moves.RRProtocolPackRotamers");

RRProtocolPackRotamers::RRProtocolPackRotamers() {}

RRProtocolPackRotamers::RRProtocolPackRotamers( RRProtocolPackRotamers const & ) :
  RRProtocol()
{}

RRProtocolPackRotamers::~RRProtocolPackRotamers() {}

string
RRProtocolPackRotamers::get_name() const {
  return "RRProtocolPackRotamers";
}

string
RRProtocolPackRotamers::get_parameters() const {
  return "";
}


/// @details apply PackRotamers and measure rotamer recovery for each residue
void
RRProtocolPackRotamers::run(
  RRComparerOP comparer,
  RRReporterOP reporter,
  Pose const & pose,
  ScoreFunction const & score_function,
  PackerTask const & packer_task
) {
  // Assume score_function.setup_for_scoring(pose) has already been called.

  Pose working_pose = pose; // deep copy
  pack_rotamers(working_pose, score_function, &packer_task);

  for(Size ii = 1; ii <= pose.total_residue(); ++ii){
    if (!packer_task.pack_residue(ii)) continue;
    measure_rotamer_recovery(
      comparer, reporter,
      pose, working_pose,
      pose.residue(ii), working_pose.residue(ii) );
  }
}

} // rotamer_recovery
} // protocols