idealize_jd2.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.

/// @author Mike Tyka
/// @author Phil bradley
/// @author Christopher Miles (cmiles@uw.edu)
/// @brief
#include <protocols/idealize/IdealizeMover.hh>
#include <protocols/idealize/IdealizeMover.fwd.hh>
#include <protocols/simple_moves/symmetry/SetupForSymmetryMover.hh>
#include <protocols/moves/MoverContainer.hh>
#include <protocols/jd2/JobDistributor.hh>
#include <basic/options/option.hh>
#include <devel/init.hh>

// Utility
#include <basic/options/option_macros.hh>
#include <basic/options/keys/symmetry.OptionKeys.gen.hh>

// C++ headers
#include <iostream>

//#include <protocols/jobdist/Jobs.hh>
#include <utility/vector0.hh>
#include <utility/vector1.hh>

//Auto Headers
#include <utility/excn/EXCN_Base.hh>

OPT_KEY( Real, atom_pair_constraint_weight )
OPT_KEY( Real, coordinate_constraint_weight )
OPT_KEY( Boolean, fast )
OPT_KEY( Boolean, chainbreaks )
OPT_KEY( Boolean, cis_omega )

void register_options() {
  NEW_OPT( atom_pair_constraint_weight, "atompair constraint weight", 0.0 );
  NEW_OPT( coordinate_constraint_weight, "coordinate constraint weight", 0.0 );
  NEW_OPT( fast, "fast protocol", false );
  NEW_OPT( chainbreaks, "keep chainbreaks", false );
  NEW_OPT( cis_omega, "fix non-pro cis omegas", false );
}

int main( int argc, char * argv [] ) {
  try {
    using namespace protocols::idealize;
    using namespace protocols::jd2;
    using namespace protocols::moves;
    using namespace protocols::simple_moves::symmetry;
    using namespace basic::options;
    using namespace basic::options::OptionKeys;

    // initialization
    register_options();
    devel::init(argc, argv);

    // configure the idealize mover
    IdealizeMoverOP idealizer( new IdealizeMover() );

    if ( option[ coordinate_constraint_weight ].user() ) {
      idealizer->coordinate_constraint_weight( option[ coordinate_constraint_weight ]() ) ;
    }

    if ( option[ atom_pair_constraint_weight ].user() ) {
      idealizer->atom_pair_constraint_weight( option[ atom_pair_constraint_weight ]() );
    }
    idealizer->fast( option[ fast ]() );
    idealizer->chainbreaks( option[ chainbreaks ]() );
    idealizer->cis_omega( option[ cis_omega ]() );

    MoverOP mover (idealizer);

    // optionally set pose for symmetry
    if ( option[ OptionKeys::symmetry::symmetry_definition ].user() )  {
      SequenceMoverOP seqmov( new SequenceMover() );
      seqmov->add_mover( MoverOP( new SetupForSymmetryMover() ) );
      seqmov->add_mover( mover );
      mover = seqmov;
    }

    // start the job
    try {
      JobDistributor::get_instance()->go( mover );
    } catch ( utility::excn::EXCN_Base& excn ) {
      std::cerr << "Exception: " << std::endl;
      excn.show( std::cerr );
    }
  }
catch (utility::excn::EXCN_Base const & e ) {
  std::cout << "caught exception " << e.msg() << std::endl;
  return -1;
}
}