RestrictToTerminiOperation.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/RestrictToTerminiOperation.fwd.hh
/// @brief  Restrict to packing only the residues at either or both termini
/// @author Arpit Tandon
/// @author Matthew O'Meara (mattjomeara@gmail.com)

// Unit Headers
#include <protocols/toolbox/task_operations/RestrictToTerminiOperation.hh>
#include <protocols/toolbox/task_operations/RestrictToTerminiOperationCreator.hh>
#include <protocols/rosetta_scripts/util.hh>

// Project Headers
#include <core/pack/task/operation/ResLvlTaskOperations.hh>
#include <core/pack/task/operation/OperateOnCertainResidues.hh>
#include <core/pose/Pose.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/types.hh>
#include <basic/Tracer.hh>
#include <core/conformation/Conformation.hh>

// Utility Headers

#include <utility/exit.hh>
#include <utility/vector0.hh>
#include <utility/vector1.hh>
#include <utility/tag/Tag.hh>


using basic::Error;
using basic::Warning;
static basic::Tracer TR( "protocols.toolbox.TaskOperations.RestrictToTerminiOperation" );

namespace protocols {
namespace toolbox {
namespace task_operations {

using utility::vector1;
using core::Size;
using core::pack::task::operation::TaskOperationOP;
using core::pose::Pose;
using core::pack::task::PackerTask;
using core::pack::task::operation::RestrictToRepackingRLT;

////////////////// Creator ////////////////
TaskOperationOP
RestrictToTerminiOperationCreator::create_task_operation() const {
  return new RestrictToTerminiOperation;
}
///////////////// End Creator ////////////


RestrictToTerminiOperation::RestrictToTerminiOperation() :
  chain_(1),
  repack_n_terminus_(true),
  repack_c_terminus_(true)
{}

RestrictToTerminiOperation::RestrictToTerminiOperation(
  Size const chain,
  bool const repack_n_terminus,
  bool const repack_c_terminus) :
  chain_(chain),
  repack_n_terminus_(repack_n_terminus),
  repack_c_terminus_(repack_c_terminus)
{}

RestrictToTerminiOperation::RestrictToTerminiOperation(
  RestrictToTerminiOperation const & src) :
  chain_(src.chain_),
  repack_n_terminus_(src.repack_n_terminus_),
  repack_c_terminus_(src.repack_c_terminus_)
{}


RestrictToTerminiOperation::~RestrictToTerminiOperation() {}

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

///@brief restrict to pack only the N and/or C-termini
void
RestrictToTerminiOperation::apply(
  Pose const & pose,
  PackerTask & task
) const {

  if( chain_ > pose.conformation().num_chains()){
    utility_exit_with_message(
      "The pose does not contain the chain you have specified.");
  }

  vector1<bool> repack_residues(pose.total_residue(), false);

  // N-terminus
  if(repack_n_terminus_){
    Size const n_terminus(pose.conformation().chain_begin(chain_));
    repack_residues[n_terminus] = true;
  }

  // C-terminus
  if(repack_c_terminus_){
    Size const c_terminus(pose.conformation().chain_end(chain_));
    repack_residues[c_terminus] = true;
  }

  for(Size i = 1; i <= repack_residues.size(); ++i){
    if(repack_residues[i]){
      task.nonconst_residue_task(i).restrict_to_repacking();
    } else {
      task.nonconst_residue_task(i).prevent_repacking();
    }
  }
}


void
RestrictToTerminiOperation::parse_tag( TagPtr tag )
{
  chain_ = tag->getOption<Size>("chain", 1);
  repack_n_terminus_ = tag->getOption<bool>("repack_n_terminus", true);
  repack_c_terminus_ = tag->getOption<bool>("repack_c_terminus", true);

}

} //namespace
} //namespace
} //namespace