docking_protocol.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.

/// @ docking_protocol.cc
/// @ author James Thompson, Jeff Gray


// Rosetta headers
#include <protocols/docking/DockingProtocol.hh>
#include <protocols/jd2/JobDistributor.hh>
#include <protocols/jd2/util.hh>

#include <devel/init.hh>
#include <core/types.hh>

// Utility headers
#include <utility/vector1.hh>
#include <utility/excn/Exceptions.hh>
//#include <utility/tools/make_vector1.hh>

// option key includes
#include <basic/options/keys/docking.OptionKeys.gen.hh>
#include <basic/options/option.hh>

#include <protocols/viewer/viewers.hh>


// JQX added below two lines for forcing the code
// to use the constant seed in production mode
// Sergey believes that in production run,
// the -constant_seed is not working properly in Jump.cc file
// Please see the details in the Jump.cc file
//#include <devel/init.hh>     //JQX
//#include <numeric/random/random.hh> //JQX


///////////////////////////////////////////////////////////////
void*
my_main( void* )
{

  using namespace basic::options;
  using namespace protocols::docking;
  using namespace protocols::jd2;

  DockingProtocol::register_options();
  protocols::jd2::register_options();
  // initialize core

  // devel::init_random_generators(3,numeric::random::_RND_TestRun_, "mt19937"); //JQX from Sergery

  DockingProtocolOP dp( new DockingProtocol() );

  if ( option[ OptionKeys::docking::multibody ].user() ) {
    utility::vector1< core::Size > const movable_jumps(
      option[ OptionKeys::docking::multibody ]()
    );
    dp->set_movable_jumps( movable_jumps );
  }

  JobDistributor::get_instance()->go(dp);

  protocols::viewer::clear_conformation_viewers();
  exit( 0 ); // graceful exit with take down of graphics viewers.

  return NULL;
}


///////////////////////////////////////////////////////////////
int
main( int argc, char * argv [] )
{
  try {

    devel::init(argc, argv);
    protocols::viewer::viewer_main( my_main );

  } catch ( utility::excn::EXCN_Base const & e ) {
    std::cout << "caught exception " << e.msg() << std::endl;
    return -1;
  }

}