StubScoreLoopsFilter.cc

Go to the documentation of this file.

// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// vi: set ts=2 sw=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.

/// @author Sarel Fleishman (sarelf@uw.edu)
#include <protocols/protein_interface_design/filters/StubScoreLoopsFilter.hh>
#include <protocols/protein_interface_design/filters/StubScoreLoopsFilterCreator.hh>
#define foreach BOOST_FOREACH
#include <core/pose/Pose.hh>
#include <protocols/hotspot_hashing/HotspotStub.hh>
#include <protocols/hotspot_hashing/HotspotStubSet.hh>
#include <utility/tag/Tag.hh>
#include <protocols/filters/Filter.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/moves/DataMap.hh>
#include <basic/Tracer.hh>
#include <core/types.hh>

#include <protocols/protein_interface_design/movers/SetupHotspotConstraintsLoopsMover.hh>

#include <core/kinematics/Jump.hh>
#include <core/scoring/constraints/Constraint.hh>
#include <protocols/jobdist/Jobs.hh>
#include <utility/vector0.hh>
#include <utility/vector1.hh>

//Auto Headers
#include <protocols/simple_filters/ScoreTypeFilter.hh>



namespace protocols {
namespace protein_interface_design{
namespace filters {

static basic::Tracer tr( "protocols.protein_interface_design.filters.StubScoreLoopsFilter" );

///@brief default ctor
StubScoreLoopsFilter::StubScoreLoopsFilter() :
  cb_force_( 0.5 )
{
  set_score_type( core::scoring::backbone_stub_constraint );
}

StubScoreLoopsFilter::~StubScoreLoopsFilter() {}

void
StubScoreLoopsFilter::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 & pose )
{
  tr.Info << "StubScoreLoopsFilter"<<std::endl;
  cb_force_ = tag->getOption< core::Real >( "cb_force", 0.5 );
  runtime_assert( cb_force_ > 0.00001 );
  stub_set_ = new hotspot_hashing::HotspotStubSet;
  stub_set_->read_data( tag->getOption< std::string >("stubfile") );
  protein_interface_design::movers::SetupHotspotConstraintsLoopsMover hspmover( stub_set_ );
  resfile_ = tag->getOption< std::string >("resfile","NONE");
  if ( resfile_ != "NONE" ) hspmover.set_resfile( resfile_ );
  core::scoring::constraints::ConstraintCOPs constraints;
  core::Size ncst = hspmover.generate_csts( pose, constraints );
  set_constraints( constraints );
  tr.Info << "Filter with " << ncst << " hotspots in " << constraints.size() << " constraints." << std::endl;
}

protocols::filters::FilterOP
StubScoreLoopsFilter::fresh_instance() const{
  return new StubScoreLoopsFilter();
}


protocols::filters::FilterOP
StubScoreLoopsFilter::clone() const{
  return new StubScoreLoopsFilter( *this );
}

protocols::filters::FilterOP
StubScoreLoopsFilterCreator::create_filter() const { return new StubScoreLoopsFilter; }

std::string
StubScoreLoopsFilterCreator::keyname() const { return "StubScoreLoops"; }


} // filters
} // protein_interface_design
} // protocols