RestrictToCDRH3Loop.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
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file   protocols/toolbox/task_operations/RestrictToCDRH3Loop.cc
/// @brief
/// @author Brian D. Weitzner (brian.weitzner@gmail.com)

// Unit headers
#include <protocols/toolbox/task_operations/RestrictToCDRH3Loop.hh>
#include <protocols/toolbox/task_operations/RestrictToCDRH3LoopCreator.hh>
#include <core/pack/task/operation/TaskOperation.hh>

// Project headers
#include <core/pose/Pose.hh>
#include <core/pose/PDBInfo.hh>
#include <core/pack/task/operation/TaskOperations.hh>

// Utility headers
#include <utility/exit.hh>



namespace protocols {
namespace toolbox {
namespace task_operations {

using core::pose::Pose;
using core::pack::task::PackerTask;
using core::pack::task::operation::TaskOperationOP;
using utility::tag::TagPtr;


RestrictToCDRH3Loop::RestrictToCDRH3Loop() : parent() {}

RestrictToCDRH3Loop::RestrictToCDRH3Loop( RestrictToCDRH3Loop const & ) : parent() {}

RestrictToCDRH3Loop::~RestrictToCDRH3Loop() {}

TaskOperationOP RestrictToCDRH3Loop::clone() const
{
  return new RestrictToCDRH3Loop( *this );
}

void RestrictToCDRH3Loop::apply( Pose const & pose, PackerTask & task ) const
{
    

    core::pack::task::operation::PreventRepacking turn_off_packing;
    core::pack::task::operation::RestrictResidueToRepacking turn_on_packing;
    
    for ( Size residue_number = 1; residue_number <= pose.total_residue(); ++residue_number )
    {
        if ( residue_is_in_h3_loop( pose, residue_number ) )
        {
            turn_on_packing.include_residue( residue_number );
        }
        else
        {
            turn_off_packing.include_residue( residue_number );
        }
    }
    
    turn_off_packing.apply( pose, task );
  turn_on_packing.apply( pose, task );
}

bool RestrictToCDRH3Loop::residue_is_in_h3_loop( Pose const & pose, Size residue_number ) const
{
    Size const pose_numbered_h3_loop_start( pose.pdb_info()->pdb2pose( heavy_chain, pdb_numbered_h3_loop_start )  );
  Size const pose_numbered_h3_loop_end( pose.pdb_info()->pdb2pose( heavy_chain, pdb_numbered_h3_loop_end ) );
    
    return ( residue_number >= pose_numbered_h3_loop_start ) && ( residue_number <= pose_numbered_h3_loop_end );
}

TaskOperationOP RestrictToCDRH3LoopCreator::create_task_operation() const
{
  return new RestrictToCDRH3Loop;
}

} //namespace task_operations
} //namespace toolbox
} //namespace protocols