StructuralSimilarityEvaluator.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
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/// @file protocols/simple_filters/StructuralSimilarityEvaluator.cc
/// @brief
/// @author James Thompson

#include <core/types.hh>
// AUTO-REMOVED #include <core/pose/util.hh>
#include <core/pose/Pose.hh>

#include <core/scoring/rms_util.hh>

#include <utility/vector1.hh>
#include <numeric/util.hh>

#include <protocols/simple_filters/StructuralSimilarityEvaluator.hh>

#include <string>

//Auto Headers
#include <core/conformation/Residue.hh>
namespace protocols  {
namespace simple_filters {

StructuralSimilarityEvaluator::StructuralSimilarityEvaluator(
  utility::vector1< core::pose::Pose > const & poses,
  std::string const & atom_name,
  std::string const & tag
) :
  evaluation::SingleValuePoseEvaluator< core::Real >(tag),
  atom_name_(atom_name),
  poses_(poses)
{}

StructuralSimilarityEvaluator::~StructuralSimilarityEvaluator() {}

void StructuralSimilarityEvaluator::apply(
  core::pose::Pose & pose,
  std::string /*tag*/,
  core::io::silent::SilentStruct & ss
) const {
  using core::Size;
  using core::Real;
  using core::pose::Pose;
  using utility::vector1;

  typedef vector1< Pose >::const_iterator iter;

  vector1< Real > gdtmms( poses_.size(), 0.0 );;
  for ( Size ii = 1; ii <= poses_.size(); ++ii ) {
    gdtmms[ii] = core::scoring::CA_gdtmm( pose, poses_[ii] );
  }

  Real const median_gdtmm( numeric::median( gdtmms ) );
  ss.add_energy( "median_sim", median_gdtmm );
}

} // simple_filter
} // protocols