SasaCalculator.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.

/// @file   core/pose/metrics/SasaCalculator.cc
/// @brief  SasaCalculator class
/// @author John Karanicolas

// Unit headers
#include <core/pose/metrics/simple_calculators/SasaCalculator.hh>
// AUTO-REMOVED #include <core/pose/Pose.hh>

// Utility headers
#include <basic/Tracer.hh>
#include <utility/exit.hh>
#include <utility/stream_util.hh>
#include <utility/string_util.hh>
#include <basic/MetricValue.hh>
#include <core/scoring/sasa.hh>

#include <cassert>

#include <utility/vector1.hh>


using namespace core;
using namespace core::pose;
using namespace core::pose::metrics;

namespace core{
namespace pose {
namespace metrics {
namespace simple_calculators {

void SasaCalculator::lookup( std::string const & key, basic::MetricValueBase * valptr ) const {

  if ( key == "total_sasa" ) {
    basic::check_cast( valptr, &total_sasa_, "total_sasa expects to return a Real" );
    (static_cast<basic::MetricValue<Real> *>(valptr))->set( total_sasa_ );

  } else if ( key == "atom_sasa" ) {
    basic::check_cast( valptr, &atom_sasa_, "atom_sasa expects to return a id::AtomID_Map< Real >" );
    (static_cast<basic::MetricValue<id::AtomID_Map< Real > > *>(valptr))->set( atom_sasa_ );

  } else if ( key == "residue_sasa" ) {
    basic::check_cast( valptr, &residue_sasa_, "residue_sasa expects to return a utility::vector1< Real >" );
    (static_cast<basic::MetricValue<utility::vector1< Real > > *>(valptr))->set( residue_sasa_ );

  } else {
    basic::Error() << "This Calculator cannot compute metric " << key << std::endl;
    utility_exit();
  }

}


std::string SasaCalculator::print( std::string const & key ) const {

  if ( key == "total_sasa" ) {
    return utility::to_string( total_sasa_ );
  } else if ( key == "atom_sasa" ) {
    basic::Error() << "id::AtomID_Map< Real > has no output operator, for metric " << key << std::endl;
    utility_exit();
  } else if ( key == "residue_sasa" ) {
    return utility::to_string( residue_sasa_ );
  }

  basic::Error() << "This Calculator cannot compute metric " << key << std::endl;
  utility_exit();
  return "";

}


void SasaCalculator::recompute( Pose const & this_pose ) {
    total_sasa_ = core::scoring::calc_per_atom_sasa( this_pose, atom_sasa_, residue_sasa_, probe_radius_);
}


} // simple_calculators
} // metrics
} // pose
} // core