NativeEvaluatorCreator.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/simple_filters/NativeEvaluatorCreator.hh
/// @brief  Header for NativeEvaluatorCreator
/// @author Matthew O'Meara

// Unit Headers
#include <protocols/simple_filters/NativeEvaluatorCreator.hh>

// Package Headers
#include <protocols/evaluation/EvaluatorCreator.hh>

// Package Headers
#include <protocols/evaluation/PoseEvaluator.fwd.hh>
#include <protocols/evaluation/PoseEvaluator.hh>
#include <protocols/simple_filters/RmsdEvaluator.hh>
#include <protocols/simple_filters/ScoreEvaluator.hh>
#include <protocols/loops/Loop.hh>
#include <protocols/loops/Loops.hh>
#include <protocols/loops/LoopsFileIO.hh>

#include <core/chemical/ResidueType.hh>

#include <core/io/silent/silent.fwd.hh>
#include <core/pose/Pose.hh>

#include <core/scoring/ScoreFunction.hh>

// ObjexxFCL Headers
#include <ObjexxFCL/string.functions.hh>

// Utility headers
#include <utility/pointer/ReferenceCount.hh>
#include <utility/vector1.hh>
#include <utility/file/FileName.hh>

#include <basic/options/option.hh>
#include <basic/Tracer.hh>

// due to template function
#include <core/io/silent/SilentStruct.hh>

// option key includes
#include <basic/options/option_macros.hh>
#include <basic/options/keys/evaluation.OptionKeys.gen.hh>
#include <basic/options/keys/abinitio.OptionKeys.gen.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>

#include <core/import_pose/import_pose.hh>
#include <utility/vector0.hh>

#ifdef WIN32
  #include <core/scoring/constraints/Constraint.hh>
#endif

#include <utility/exit.hh>
#include <fstream>

static basic::Tracer tr("protocols.evalution.NativeEvaluatorCreator");

namespace protocols {
namespace simple_filters {

NativeEvaluatorCreator::~NativeEvaluatorCreator() {}

void NativeEvaluatorCreator::register_options() {
  using namespace basic::options;
  if ( options_registered_ ) return;
  options_registered_ = true;

  OPT( in::file::native );
  OPT( in::file::native_exclude_res );
  OPT( evaluation::gdtmm );
  OPT( abinitio::rmsd_residues );

}

void NativeEvaluatorCreator::add_evaluators( evaluation::MetaPoseEvaluator & eval ) const {
  using namespace core;
  using namespace basic::options;
  using namespace basic::options::OptionKeys;

  core::pose::PoseOP native_pose = NULL;
  if ( option[ in::file::native ].user() ) {
    native_pose = new core::pose::Pose;
    core::import_pose::pose_from_pdb( *native_pose, option[ in::file::native ]() );
  }


  // set rmsd native
  if ( native_pose && option[ in::file::native ].user() ) {
    if ( option[ in::file::native_exclude_res ].user() ) {
      eval.add_evaluation( new SelectRmsdEvaluator(
        native_pose,
        core::scoring::invert_exclude_residues(
        native_pose->total_residue(), option[ in::file::native_exclude_res ]()), "" )
      );
      if ( option[ OptionKeys::evaluation::gdtmm ]() ) {
        eval.add_evaluation( new SelectGdtEvaluator(
          native_pose,
          core::scoring::invert_exclude_residues( native_pose->total_residue(),
          option[ in::file::native_exclude_res ]()), "" )
        );
      }
    } else if ( option[ OptionKeys::abinitio::rmsd_residues ].user() ){
      core::Size start = option[ OptionKeys::abinitio::rmsd_residues ]()[ 1 ];
      Size end = option[ OptionKeys::abinitio::rmsd_residues ]()[ 2 ];
      eval.add_evaluation( new RmsdEvaluator( native_pose, start, end,  "", option[ OptionKeys::abinitio::bGDT ]() ) );
    } else {
      eval.add_evaluation( new SelectRmsdEvaluator( native_pose, "" ) );
      if ( option[ OptionKeys::evaluation::gdtmm ]() ) eval.add_evaluation( new SelectGdtEvaluator( native_pose, "" ) );
      eval.add_evaluation( new SelectMaxsubEvaluator( native_pose, "" ) );
    }
  } // if ( native_pose_ )
  
  if ( option[ OptionKeys::evaluation::rmsd_select ].user() ) {
    utility::vector1< utility::file::FileName > const& rmsd_core( option[ OptionKeys::evaluation::rmsd_select ]() );
    if ( !option[ in::file::native ].user() ) utility_exit_with_message( "need to specify in:file:native together with rmsd_select " );
    
    for ( Size ct = 1; ct <= rmsd_core.size(); ct ++ ) {
      std::ifstream is( rmsd_core[ ct ].name().c_str() );
      
      if (!is.good()) {
        utility_exit_with_message( "[ERROR] Error opening RBSeg file '" + rmsd_core[ ct ].name() + "'" );
      }
      
      loops::PoseNumberedLoopFileReader reader;
      reader.hijack_loop_reading_code_set_loop_line_begin_token( "RIGID" );
      loops::SerializedLoopList loops = reader.read_pose_numbered_loops_file( is, rmsd_core[ ct ].name(), false /*no strict checking */ );

      loops::Loops core( loops );
      utility::vector1< Size> selection;
      core.get_residues( selection );
      if ( native_pose ) eval.add_evaluation( new simple_filters::SelectRmsdEvaluator( native_pose, selection, rmsd_core[ ct ].base() ) );
      if ( option[ OptionKeys::evaluation::score_with_rmsd ]() ) {
        eval.add_evaluation( new simple_filters::TruncatedScoreEvaluator( rmsd_core[ ct ].base(), selection ) );
      }
    }
  }


}

std::string NativeEvaluatorCreator::type_name() const {
  return "NativeEvaluatorCreator";
}

} //namespace
} //namespace