PackRotamersMoverLazy.cc

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/// @file
/// @brief
/// @author Hetu Kamisetty

// Unit headers
#include <protocols/simple_moves/PackRotamersMoverLazy.hh>
#include <protocols/simple_moves/PackRotamersMover.hh>
#include <protocols/simple_moves/PackRotamersMoverLazyCreator.hh>

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

// AUTO-REMOVED #include <core/pack/interaction_graph/InteractionGraphBase.hh>
// AUTO-REMOVED #include <core/pack/pack_rotamers.hh>
// AUTO-REMOVED #include <core/pack/rotamer_set/RotamerSets.hh>
#include <core/pack/task/PackerTask.hh>
// AUTO-REMOVED #include <core/pack/task/TaskFactory.hh>
// AUTO-REMOVED #include <core/pack/task/operation/TaskOperation.hh>
#include <core/pose/Pose.hh>
// AUTO-REMOVED #include <core/pose/PDBInfo.hh>
#include <core/scoring/ScoreFunction.hh>
// AUTO-REMOVED #include <core/scoring/ScoreFunctionFactory.hh>
// AUTO-REMOVED #include <basic/options/option.hh>
#include <basic/Tracer.hh>

// Utility Headers
#include <utility/exit.hh>
#include <utility/tag/Tag.hh>
// AUTO-REMOVED #include <utility/string_util.hh> // string_split

// option key includes
// AUTO-REMOVED #include <basic/options/keys/packing.OptionKeys.gen.hh>

#include <core/pack/task/operation/TaskOperation.fwd.hh>
#include <utility/vector0.hh>
#include <utility/vector1.hh>
#include <basic/options/keys/OptionKeys.hh>


namespace protocols {
namespace simple_moves {

using namespace core;
using namespace basic::options;
using namespace pack;
using namespace task;
using namespace operation;
using namespace scoring;

using basic::Warning;
using basic::t_warning;
static basic::Tracer TR("protocols.simple_moves.PackRotamersMoverLazy");

PackRotamersMoverLazy::PackRotamersMoverLazy(
    ScoreFunctionCOP scorefxn,
    PackerTaskCOP task,
    core::Size nloop
  ) : protocols::simple_moves::PackRotamersMover(scorefxn,task,nloop)
{}

PackRotamersMoverLazy::PackRotamersMoverLazy() : protocols::simple_moves::PackRotamersMover("PackRotamersMoverLazy")
{}

PackRotamersMoverLazy::~PackRotamersMoverLazy(){}

void
PackRotamersMoverLazy::parse_my_tag(
  TagPtr const tag,
  protocols::moves::DataMap & datamap,
  Filters_map const & filters,
  protocols::moves::Movers_map const & movers,
  Pose const & pose
)
{
  if ( tag->getName() != "PackRotamersMoverLazy" ) {
    TR(t_warning) << " received incompatible Tag " << tag << std::endl;
    assert(false);
    return;
  }
  if ( tag->hasOption("nloop") ) {
    nloop(tag->getOption<Size>("nloop",1));
    runtime_assert( nloop() > 0 );
  }
  parse_score_function( tag, datamap, filters, movers, pose );
  parse_task_operations( tag, datamap, filters, movers, pose );
}

/// PackRotamersMoverLazy


std::string
PackRotamersMoverLazyCreator::mover_name()
{
  return "PackRotamersMoverLazy";
}

void
PackRotamersMoverLazy::call_setup( Pose & pose)
{
  this->setup(pose);//to bypass the protected status of setup()
}
void
PackRotamersMoverLazy::apply_to_rotpack( Pose & pose , utility::vector0< int > rot_to_pack)
{
  //assume setup has been called once.

  core::PackerEnergy best_energy(0.);
  Pose best_pose;
  best_pose = pose;
  for ( Size run(1); run <= nloop(); ++run ) {
    // run SimAnnealer
    core::PackerEnergy packer_energy( this->run( pose, rot_to_pack) );
//    Real const score( scorefxn_( pose ) ); another option for deciding which is the 'best' result
    if ( run == 1 || packer_energy < best_energy ) {
      best_pose = pose;
      best_energy = packer_energy;
    }
  }
  if ( nloop() > 1 ) pose = best_pose;

  ScoreFunctionCOP scorefxn_ = score_function();
  (*scorefxn_)(pose);
}
/*
core::PackerEnergy PackRotamersMoverLazy::run_with_ig( Pose & pose, utility::vector0< int > rot_to_pack, InteractionGraphBaseOP ig) const
{
  return pack_rotamers_run( pose, task(), rotamer_sets(), ig, rot_to_pack );
}
*/

}//moves
}//protocols