ConstraintScoreCutoffFilter.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/filters/ConstraintScoreCutoffFilter.cc
/// @brief
/// @detailed
///   Contains currently:
///
///
/// @author Oliver Lange

// Unit Headers
#include <protocols/simple_filters/ConstraintScoreCutoffFilter.hh>
#include <protocols/simple_filters/ConstraintScoreCutoffFilterCreator.hh>

// Package Headers
#include <core/scoring/constraints/ConstraintSet.hh>


// Project Headers
#include <core/chemical/ResidueType.hh>
#include <core/pose/Pose.hh>
#include <core/types.hh>
// AUTO-REMOVED #include <core/scoring/ScoreFunction.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/EnergyMap.hh>
#include <core/scoring/LREnergyContainer.hh>
#include <core/scoring/ScoreType.hh>
#include <core/scoring/ScoreFunction.hh>
#include <basic/Tracer.hh>

#include <protocols/jd2/util.hh>
#include <protocols/jd2/Job.hh>

// AUTO-REMOVED #include <protocols/moves/DataMap.hh>
// ObjexxFCL Headers
#include <ObjexxFCL/format.hh>

// Utility headers
#include <utility/tag/Tag.hh>

#include <utility/vector0.hh>
#include <utility/vector1.hh>

//Auto Headers
#include <core/scoring/EnergyGraph.hh>



//// C++ headers
static basic::Tracer tr("protocols.filters.ConstraintScoreCutoffFilter");

namespace protocols {
namespace simple_filters {


ConstraintScoreCutoffFilter::ConstraintScoreCutoffFilter() :
  parent("ConstraintScoreCutoffFilter"),
  cutoff_( 0.0 )
{}

ConstraintScoreCutoffFilter::ConstraintScoreCutoffFilter( core::Real cutoff_in ) :
  parent("ConstraintScoreCutoffFilter"),
  cutoff_(cutoff_in)
{}

void
ConstraintScoreCutoffFilter::set_score_type( core::scoring::ScoreType setting ) {
  score_type_ = setting;
}

void
ConstraintScoreCutoffFilter::set_constraints( core::scoring::constraints::ConstraintCOPs cst_in ) {
  constraints_ = cst_in;
}


bool
ConstraintScoreCutoffFilter::apply( core::pose::Pose const & pose ) const {
  core::Real cur_score = get_score( pose );
  jd2::JobOP job( jd2::get_current_job() );
  if ( job ) job->add_string_real_pair( get_user_defined_name(), cur_score );
  if ( cur_score <= cutoff() ) return true;
  return false;
} // apply_filter


core::Real
ConstraintScoreCutoffFilter::get_score( core::pose::Pose const & pose_in ) const {
  using namespace core::scoring;
  core::pose::Pose pose( pose_in );
  pose.constraint_set( NULL );
  pose.add_constraints( constraints_ );
  ScoreFunction scorefxn;
  scorefxn.set_weight( score_type_, 1.0 );
  return scorefxn( pose );
}

void
ConstraintScoreCutoffFilter::parse_my_tag( utility::tag::TagPtr const tag, protocols::moves::DataMap & , protocols::filters::Filters_map const &, protocols::moves::Movers_map const &, core::pose::Pose const &  ) {
  if (tag->hasOption("cutoff")) {
    cutoff_ = tag->getOption<core::Real>("cutoff", 10000.0 );
  }
  if (tag->hasOption("report_name") ) {
    set_user_defined_name( tag->getOption<std::string>("report_name") );
  } else {
    set_user_defined_name( "cst_cutoff_filter" );
  }
}

void
ConstraintScoreCutoffFilter::report( std::ostream & /*ostr*/, core::pose::Pose const & /*pose*/ ) const
{ }


filters::FilterOP
ConstraintScoreCutoffFilterCreator::create_filter() const { return new ConstraintScoreCutoffFilter; }

std::string
ConstraintScoreCutoffFilterCreator::keyname() const { return "ConstraintScoreCutoffFilter"; }



} // filters
} // protocols