backrub.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 backrub.cc
/// @brief run backrub Monte Carlo
/// @author Colin A. Smith (colin.smith@mpibpc.mpg.de)
/// @detailed
/// Currently a work in progress. The goal is to match the features of rosetta++ -backrub_mc


#include <devel/init.hh>


// Protocols Headers
#include <protocols/jd2/JobDistributor.hh>
#include <protocols/backrub/BackrubProtocol.hh>
#include <protocols/canonical_sampling/PDBTrajectoryRecorder.hh>
#include <protocols/viewer/viewers.hh>

// Core Headers
#include <core/kinematics/MoveMap.hh>
#include <core/pose/Pose.hh>
#include <core/types.hh>


// Utility Headers
#include <utility/vector1.hh>
#include <utility/excn/Exceptions.hh>

// Numeric Headers
#include <numeric/random/random.hh>

// Platform Headers
#include <platform/types.hh>

// option key includes
#include <basic/Tracer.hh>
#include <basic/options/option.hh>
#include <basic/options/option_macros.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/keys/constraints.OptionKeys.gen.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/backrub.OptionKeys.gen.hh>
#include <basic/options/keys/packing.OptionKeys.gen.hh>

void *
my_main( void* );

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

    OPT(in::path::database);
    OPT(in::file::s);
    OPT(in::file::l);
    OPT(in::file::movemap);
    OPT(in::ignore_unrecognized_res);
    OPT(out::nstruct);
    OPT(packing::resfile);
    OPT(constraints::cst_fa_weight);
    OPT(constraints::cst_fa_file);
    OPT(backrub::pivot_residues);
    OPT(backrub::pivot_atoms);
    OPT(backrub::min_atoms);
    OPT(backrub::max_atoms);
    OPT(backrub::ntrials);
    OPT(backrub::sc_prob);
    OPT(backrub::sm_prob);
    OPT(backrub::sc_prob_uniform);
    OPT(backrub::sc_prob_withinrot);
    OPT(backrub::mc_kt);
    OPT(backrub::mm_bend_weight);
    OPT(backrub::initial_pack);
    OPT(backrub::minimize_movemap);
    OPT(backrub::trajectory);
    OPT(backrub::trajectory_gz);
    OPT(backrub::trajectory_stride);

    // initialize Rosetta
    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;
  }

  return 0;
}


void *
my_main( void* )
{

  protocols::backrub::BackrubProtocolOP backrub_protocol( new protocols::backrub::BackrubProtocol() );
  protocols::jd2::JobDistributor::get_instance()->go( backrub_protocol );

  // write parameters for any sets of branching atoms for which there were not optimization coefficients
  backrub_protocol->write_database();
  return 0;
}