SmoothPolicy.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.
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// (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
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/// @file protocols/nonlocal/SmoothPolicy.cc
/// @author Christopher Miles (cmiles@uw.edu)

// Unit header
#include <protocols/nonlocal/SmoothPolicy.hh>

// C/C++ headers
#include <cmath>

// Utility headers
#include <numeric/random/WeightedReservoirSampler.hh>
#include <utility/minmax.hh>
#include <utility/vector1.hh>

// Project headers
#include <core/types.hh>
#include <core/fragment/FragSet.hh>
#include <core/fragment/Frame.hh>

//Auto Headers
namespace protocols {
namespace nonlocal {

typedef utility::vector1<core::Real> ScoreList;

/// @brief Convenience method for retrieving the single highest-weighted sample
core::Size make_selection(numeric::random::WeightedReservoirSampler<core::Size>* sampler) {
  assert(sampler);
  utility::vector1<core::Size> results;
  sampler->samples(&results);
  return results[1];
}

SmoothPolicy::SmoothPolicy(core::fragment::FragSetCOP fragments)
    : Policy(fragments) {}

core::Size SmoothPolicy::choose(const core::fragment::Frame& frame,
                                const core::pose::Pose& pose) {
  using core::Size;
  using numeric::random::WeightedReservoirSampler;
  assert(frame.nr_frags() > 0);

  ScoreList scores;
  scorer_.score(frame, pose, scores);

  WeightedReservoirSampler<Size> sampler(1);
  for (Size i = 1; i <= scores.size(); ++i) {
    double score = scores[i];
    double fitness = std::sqrt(scorer_.cutoff() - score);

    if (score < scorer_.cutoff()) {
      sampler.consider_sample(i, fitness);
    }
  }

  // If no candidates met the score threshold, return the best scoring fragment.
  // Otherwise, randomly choose among the candidates by score.
  if (sampler.num_considered() == 0) {
    return utility::argmin(scores);
  } else {
    return make_selection(&sampler);
  }
}

}  // namespace nonlocal
}  // namespace protocols