SmoothFragmentMover.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.

/// @brief Cost computation for Gunn Moves
/// @author Oliver Lange

// Unit Headers
#include <protocols/simple_moves/SmoothFragmentMover.hh>

// Package Headers
// AUTO-REMOVED #include <protocols/simple_moves/ClassicAbinitio.hh>

// Project Headers
#include <core/fragment/FragSet.hh>
#include <core/fragment/Frame.hh>
#include <core/fragment/FrameList.hh>
// AUTO-REMOVED #include <core/pose/Pose.hh>
#include <core/kinematics/MoveMap.hh>
#include <core/types.hh>
#include <basic/prof.hh>

#include <protocols/moves/Mover.hh>
// AUTO-REMOVED #include <protocols/moves/MoverContainer.hh> // SequenceMover
// AUTO-REMOVED #include <protocols/moves/TrialMover.hh>

// ObjexxFCL Headers

// Utility headers
#include <utility/vector1.fwd.hh>
#include <utility/pointer/ReferenceCount.hh>
// AUTO-REMOVED #include <numeric/numeric.functions.hh>
#include <numeric/random/random.hh>

//// C++ headers
#include <cstdlib>
#include <string>

#include <utility/vector1.hh>


namespace protocols {
namespace simple_moves {

/// @details Auto-generated virtual destructor
FragmentCost::~FragmentCost() {}

static numeric::random::RandomGenerator RG(345);  // <- Magic number, do not change it!

using namespace core;

SmoothFragmentMover::SmoothFragmentMover(
  core::fragment::FragSetCOP fragset,
  FragmentCostOP cost ) :
  ClassicFragmentMover( fragset, "SmoothFragmentMover_"+cost->type() ),
  cost_( cost )
{}


SmoothFragmentMover::SmoothFragmentMover(
  core::fragment::FragSetCOP fragset,
  core::kinematics::MoveMapCOP movemap,
  FragmentCostOP cost ) :
  ClassicFragmentMover( fragset, movemap, "SmoothFragmentMover_"+cost->type() ),
  cost_( cost )
{}

SmoothFragmentMover::SmoothFragmentMover(
  core::fragment::FragSetCOP fragset,
  core::kinematics::MoveMapCOP movemap,
  FragmentCostOP cost,
  std::string move_type ) :
  ClassicFragmentMover( fragset, movemap, move_type+"_"+cost->type() ),
  cost_( cost )
{}

std::string
SmoothFragmentMover::get_name() const {
  return "SmoothFragmentMover";
}

SmoothFragmentMover::~SmoothFragmentMover() {}

bool
SmoothFragmentMover::choose_fragment(
  core::fragment::FrameList const& frames,
  core::pose::Pose const& pose,
  Size &frame_num,
  Size &frag_num
) const
{

  PROF_START( basic::TEST4 );

  //std::cout << "SmoothFragmentMover::choose_fragment" << std::endl;
  typedef std::pair< Size, Size > FragID;
  utility::vector1< FragID > goodfrag;
  goodfrag.reserve( frames.size()*200 );

  Real costmin = 1000;
  FragID minfrag ( 0 , 0 );

  for ( Size fnr = 1; fnr <= frames.size(); fnr++ ) {
    //compute scores
    ScoreList scores;
    fragment::Frame const& frame( *( frames[ fnr ] ) );
    cost_->score( frame, pose, scores );

    for ( Size j = 1; j <= frame.nr_frags(); ++j ) {
      Real s = scores[ j ];
      //std::cout << "SmoothFragmentMover::choose_fragment: " << j << " score: " << s << std::endl;
      if ( s < costmin ) {
        costmin = s;
        minfrag = FragID( fnr, j );
      }
      if ( s < cost_->cutoff() ) {
        goodfrag.push_back( FragID( fnr, j ) );
      }
    }
    //choose randomly one fragment of all those that are below cutoff
    //or choose the best fragment. Fail if the minimal cost is > 12.0
  }

  PROF_STOP( basic::TEST4 );

  if ( goodfrag.size()< 1 ) {
    if ( costmin > 12. ) return false;
    frame_num = minfrag.first;
    frag_num = minfrag.second;
  } else {
    FragID choice = goodfrag[ static_cast< int >( RG.uniform() * goodfrag.size() )+1 ];
    frame_num = choice.first;
    frag_num = choice.second;
  }
  return true;
}


bool
SmoothFragmentMover::use_ss_length_screen() const
{
  return true;
}


} // simple_moves
} // protocols