StubScoreFilter.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 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/StubScoreFilter.hh>
#include <protocols/protein_interface_design/filters/StubScoreFilterCreator.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 <core/chemical/AA.hh>
#include <numeric/xyzVector.hh>



#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreType.hh>
#include <protocols/protein_interface_design/movers/PlacementMinimizationMover.hh>
#include <protocols/protein_interface_design/movers/PlaceUtils.hh>

#include <core/kinematics/Jump.hh>
#include <core/scoring/constraints/Constraint.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.StubScoreFilter" );

///@brief default ctor
StubScoreFilter::StubScoreFilter() :
  parent( "StubScore" ),
  host_chain_( 2 ),
  cb_force_( 0.5 )
{}

bool
StubScoreFilter::apply(core::pose::Pose const & pose ) const
{
  core::Real const stub_score( compute( pose ) );
  if( stub_score >= -0.0001 ){
    TR<<"bb_cst evalutes to 0. Failing"<<std::endl;
    return false;
  }
  return true;
}

core::Real
StubScoreFilter::compute( core::pose::Pose const & in_pose ) const{
  if( !stub_sets_.size() ){
    TR.Error<<"Stubsets not set in StubScoreFilter. Have I been parsed correctly?"<<std::endl;
    runtime_assert( stub_sets_.size() );
  }
  core::scoring::ScoreFunctionCOP stub_scorefxn( protocols::protein_interface_design::movers::make_stub_scorefxn() );
  core::pose::Pose pose( in_pose );
  (*stub_scorefxn)(pose);//for constraints to be active
  protocols::hotspot_hashing::remove_hotspot_constraints_from_pose( pose );
  protocols::protein_interface_design::movers::PlacementMinimizationMover dummy_min;
  dummy_min.stub_sets( stub_sets_ );
  dummy_min.host_chain( host_chain_ );
  dummy_min.cb_force( cb_force_ );
  dummy_min.refresh_bbstub_constraints( pose );

  protocols::simple_filters::ScoreTypeFilter const stf( stub_scorefxn, core::scoring::backbone_stub_constraint, 1.0 );
  core::Real const stub_score( stf.compute( pose ) );
  return( stub_score );
}

core::Real
StubScoreFilter::report_sm( core::pose::Pose const & pose ) const
{
  return( compute( pose ) );
}

void
StubScoreFilter::report( std::ostream & out, core::pose::Pose const & pose ) const
{
  out<<"StubScoreFilter returns "<<compute( pose )<<std::endl;
}

void
StubScoreFilter::stub_sets( utility::vector1<  std::pair< protocols::hotspot_hashing::HotspotStubSetOP, std::pair< protocols::hotspot_hashing::HotspotStubOP, core::Size > > > const & stubsets ){
  stub_sets_ = stubsets;
}

void
StubScoreFilter::parse_my_tag( utility::tag::TagPtr const tag,
    protocols::moves::DataMap &data,
    protocols::filters::Filters_map const &,
    protocols::moves::Movers_map const &,
    core::pose::Pose const & pose )
{
  TR.Info << "StubScoreFilter"<<std::endl;
  host_chain_ = tag->getOption< core::Size >( "chain_to_design", 2 );
  cb_force_ = tag->getOption< core::Real >( "cb_force", 0.5 );
  runtime_assert( cb_force_ > -0.00001 );
  stub_sets_ = protocols::protein_interface_design::movers::parse_stub_sets( tag, pose, host_chain_, data );
  runtime_assert( stub_sets_.size() );
}

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

StubScoreFilter::~StubScoreFilter(){}


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

protocols::filters::FilterOP
StubScoreFilterCreator::create_filter() const { return new StubScoreFilter; }

std::string
StubScoreFilterCreator::keyname() const { return "StubScore"; }


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