SymMinMover.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:
//
// This file is part of the Rosetta software suite and is made available under license.
// The Rosetta software is developed by the contributing members of the Rosetta Commons consortium.
// (C) 199x-2009 Rosetta Commons participating institutions and developers.
// For more information, see http://www.rosettacommons.org/.

/// @file MinMover.cc
/// @brief
/// @author ashworth

// Unit headers
#include <protocols/simple_moves/symmetry/SymMinMoverCreator.hh>
#include <protocols/simple_moves/symmetry/SymMinMover.hh>

// Package headers

#include <core/kinematics/MoveMap.hh>
#include <core/optimization/symmetry/SymAtomTreeMinimizer.hh>
#include <core/optimization/CartesianMinimizer.hh>
#include <core/optimization/MinimizerOptions.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh> // getScoreFunction
#include <core/pose/Pose.fwd.hh>
#include <basic/prof.hh>

// AUTO-REMOVED #include <utility/string_util.hh>

#include <core/pose/symmetry/util.hh>
// AUTO-REMOVED #include <core/conformation/symmetry/util.hh>

// AUTO-REMOVED #include <protocols/moves/DataMap.hh>
// AUTO-REMOVED #include <protocols/rosetta_scripts/util.hh>
#include <utility/tag/Tag.hh>

#include <basic/Tracer.hh>

#include <utility/vector0.hh>
#include <utility/vector1.hh>

// APL TEMP
#include <core/conformation/symmetry/SymmetricConformation.hh>
#include <core/conformation/symmetry/SymmetryInfo.hh>
#include <core/pose/Pose.hh>

using basic::T;
using basic::Error;
using basic::Warning;

static basic::Tracer TR("protocols.simple_moves.symmetry.SymMinMover");


namespace protocols {
namespace simple_moves {
namespace symmetry {

using namespace core;
using namespace kinematics;
using namespace optimization;
using namespace scoring;

// creator
std::string
SymMinMoverCreator::keyname() const {
  return SymMinMoverCreator::mover_name();
}

protocols::moves::MoverOP
SymMinMoverCreator::create_mover() const {
  return new SymMinMover;
}

std::string
SymMinMoverCreator::mover_name() {
  return "SymMinMover";
}

//////////////////////////
// default constructor
// proper lightweight default constructor
SymMinMover::SymMinMover()
  : protocols::simple_moves::MinMover() {}

SymMinMover::SymMinMover( std::string const & name )
  : protocols::simple_moves::MinMover(name) {}

SymMinMover::~SymMinMover(){}

// constructor with arguments
SymMinMover::SymMinMover(
  MoveMapOP movemap_in,
  ScoreFunctionCOP scorefxn_in,
  std::string const & min_type_in,
  Real tolerance_in,
  bool use_nb_list_in,
  bool deriv_check_in /* = false */,
  bool deriv_check_verbose_in /* = false */
) :
  protocols::simple_moves::MinMover(
    movemap_in, scorefxn_in, min_type_in,
    tolerance_in, use_nb_list_in,
    deriv_check_in, deriv_check_verbose_in ) {}



void
SymMinMover::apply( pose::Pose & pose )
{
  // lazy default initialization
  core::kinematics::MoveMapOP symmetric_movemap;
  if ( ! movemap() ) symmetric_movemap =  new MoveMap;
  else symmetric_movemap = movemap()->clone();

  apply_dof_tasks_to_movemap(pose, *symmetric_movemap);

  core::pose::symmetry::make_symmetric_movemap( pose, *symmetric_movemap ); // we do this here since this is the first time we meet the symmetric pose

  //{ // scope APL debug:
  //  std::cout << "SymMinMover free DOFs" << std::endl;
  //  core::conformation::symmetry::SymmetricConformation const & symm_conf (
  //    dynamic_cast< core::conformation::symmetry::SymmetricConformation const & > ( pose.conformation()) );
  //  core::conformation::symmetry::SymmetryInfoCOP symm_info( symm_conf.Symmetry_Info() );
  //  for (int jump_nbr = 1; jump_nbr <= (int)pose.num_jump(); ++jump_nbr) {
  //    if ( symmetric_movemap->get_jump( jump_nbr ) ) {
  //      std::cout << "SymMinMover jump " << jump_nbr << " is free" << std::endl;
  //    }
  //  }
  //}


  if ( ! score_function() ) score_function( getScoreFunction() ); // get a default (INITIALIZED!) ScoreFunction

  PROF_START( basic::MINMOVER_APPLY );
  if (!cartesian( )) {
    //TR << "Before minimization" << std::endl;
    //score_function()->show( TR, pose );
    //TR << std::endl;
    core::optimization::symmetry::SymAtomTreeMinimizer minimizer;
    (*score_function())(pose);
    minimizer.run( pose, *symmetric_movemap, *score_function(), *min_options() );
    //TR << "After minimization" << std::endl;
    //score_function()->show( TR, pose );
    //TR << std::endl;
  } else {
    core::optimization::CartesianMinimizer minimizer;
    (*score_function())(pose);
    minimizer.run( pose, *symmetric_movemap, *score_function(), *min_options() );
  }
  PROF_STOP( basic::MINMOVER_APPLY );
}

std::string
SymMinMover::get_name() const {
  return SymMinMoverCreator::mover_name();
}

protocols::moves::MoverOP SymMinMover::clone() const { return new  SymMinMover( *this ); }
protocols::moves::MoverOP SymMinMover::fresh_instance() const { return new  SymMinMover; }

void SymMinMover::parse_my_tag(
  TagPtr const tag,
  protocols::moves::DataMap & data,
  Filters_map const & filters,
  protocols::moves::Movers_map const & movers,
  Pose const & pose )
{
  MinMover::parse_my_tag( tag, data, filters, movers, pose );

  // symm-specific options 
}


} // symmetry
} // moves
} // protocols