RemoveCsts.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/forge/constraints/RemoveCsts.cc
///
/// @brief
/// @author Tom Linsky (tlinsky@uw.edu), Nov 2012

// Unit header
#include <protocols/forge/constraints/RemoveCsts.hh>
#include <protocols/forge/constraints/RemoveCstsCreator.hh>

// Package headers
#include <core/pose/Pose.hh>
#include <protocols/forge/remodel/RemodelConstraintGenerator.hh>

// Project headers
#include <core/scoring/constraints/Constraint.hh>
#include <core/scoring/constraints/ConstraintSet.hh>
#include <protocols/rosetta_scripts/util.hh>

// utility headers
#include <basic/Tracer.hh>
#include <utility/tag/Tag.hh>
#include <utility/vector1.hh>


static basic::Tracer TR( "protocols.forge.constraints.RemoveCsts" );

namespace protocols{
namespace forge{
namespace constraints{

std::string
RemoveCstsCreator::keyname() const
{
  return RemoveCstsCreator::mover_name();
}

protocols::moves::MoverOP
RemoveCstsCreator::create_mover() const {
  return new RemoveCsts();
}

std::string
RemoveCstsCreator::mover_name()
{
  return "RemoveCsts";
}

/// @brief
RemoveCsts::RemoveCsts()
  : Mover(),
    generator_( NULL ),
    generator_id_( "" )
{}

RemoveCsts::RemoveCsts( RemoveCsts const & rval )
  : Mover( rval ),
    generator_( rval.generator_ ),
    generator_id_( rval.generator_id_ )
{}

/// @brief
  RemoveCsts::RemoveCsts( protocols::forge::remodel::RemodelConstraintGeneratorOP generator )
  : Mover()
{
  set_generator( generator );
}

/// @brief
RemoveCsts::~RemoveCsts() {}

void
RemoveCsts::parse_my_tag( TagPtr const tag,
                        protocols::moves::DataMap &,
                        protocols::filters::Filters_map const &,
                        protocols::moves::Movers_map const & movers,
                        core::pose::Pose const & )
{
  generator_id_ = tag->getOption< std::string >( "generator", generator_id_ );
  if ( generator_id_ == "" ) {
    utility_exit_with_message( "No Cst Generator was specified in the XML for RemoveCsts." );
  }
  protocols::moves::MoverOP mover = protocols::rosetta_scripts::parse_mover( generator_id_, movers );
  assert( utility::pointer::dynamic_pointer_cast< protocols::forge::remodel::RemodelConstraintGenerator >( mover ) );
  protocols::forge::remodel::RemodelConstraintGeneratorOP rcg;
  if ( (rcg = utility::pointer::static_pointer_cast< protocols::forge::remodel::RemodelConstraintGenerator >( mover )) ) {
    set_generator( rcg );
  } else {
    utility_exit_with_message( "Error parsing generator option to RemoveCsts: the specified mover " + generator_id_ + " is not a constraint generator." );
  }
  TR << "Cst generator =" << generator_->get_name() << " with name=" << generator_id_ << std::endl;
}

std::string
RemoveCsts::get_name() const
{
  return RemoveCstsCreator::mover_name();
}

protocols::moves::MoverOP
RemoveCsts::fresh_instance() const
{
  return new RemoveCsts();
}

protocols::moves::MoverOP
RemoveCsts::clone() const
{
  return new RemoveCsts( *this );
}

void
RemoveCsts::set_generator( protocols::forge::remodel::RemodelConstraintGeneratorOP generator )
{
  runtime_assert( generator );
  generator_ = generator;
}

/// @brief find the constraint set added by the generator and remove them
void
RemoveCsts::apply( core::pose::Pose & pose )
{
  runtime_assert( generator_ || ( generator_id_ != "" ) );
  // if the generator_id_ is set, look up constraints in the static map and remove them.
  if ( generator_id_ != "" ) {
    TR << "Before removing csts from " << generator_->get_name() << ", there were " << pose.constraint_set()->get_all_constraints().size() << " constraints in the pose." << std::endl;
    pose.remove_constraints( protocols::forge::remodel::RemodelConstraintGenerator::lookup_stored_constraints( generator_id_ ) );
    TR << "There are " << pose.constraint_set()->get_all_constraints().size() << " constraints remaining in the pose." << std::endl;
  } else {
    // otherwise, use the pointer
    TR << "Before removing csts from " << generator_->get_name() << ", there were " << pose.constraint_set()->get_all_constraints().size() << " constraints in the pose." << std::endl;
    generator_->remove_remodel_constraints_from_pose( pose );
    TR << "There are " << pose.constraint_set()->get_all_constraints().size() << " constraints remaining in the pose." << std::endl;
  }
}


} //namespace constraints
} //namespace forge
} //namespace protocols