util.cc

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// (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 core/scoring/methods/util.cc
///
/// @brief utility methods for scoring.
/// @author James Thompson

// Unit headers
#include <core/scoring/methods/util.hh>
#include <basic/options/option.hh>

#include <basic/Tracer.hh>
#include <core/types.hh>

#include <core/conformation/Residue.hh>
#include <core/id/AtomID.hh>

#include <utility/exit.hh>


// option key includes

#include <basic/options/keys/abinitio.OptionKeys.gen.hh>

#include <utility/vector1.hh>



namespace core {
namespace scoring {
namespace methods {

static basic::Tracer tr("core.scoring.methods");

core::Real get_residue_weight_by_ss(
  const char ss
) {

  using namespace basic::options;
  using namespace basic::options::OptionKeys;
  core::Real rsd_wt = 1.0;
  if ( ss == 'H' ) {
    rsd_wt = option[ abinitio::rsd_wt_helix  ]();
  } else if ( ss == 'E' ) {
    rsd_wt = option[ abinitio::rsd_wt_strand ]();
  } else if ( ss == 'L' ) {
    rsd_wt = option[ abinitio::rsd_wt_loop   ]();
  } else {
    tr.Error << "Error: don't recognize secondary structure character '" <<  ss << "' " << std::endl;
    rsd_wt = option[ abinitio::rsd_wt_loop   ]();
  }

  return rsd_wt;
} // get_residue_wt_by_ss

bool residues_interact(
  conformation::Residue const & rsd1,
  conformation::Residue const & rsd2,
  core::Real const interaction_cutoff
) {

  Real const rsd1_reach( rsd1.nbr_radius() ),
    rsd2_reach( rsd2.nbr_radius() );
  Distance const intxn_dist( rsd1_reach + rsd2_reach + interaction_cutoff );
  DistanceSquared const intxn_dist2( intxn_dist * intxn_dist );
  DistanceSquared const nbr_dist2(
    rsd1.xyz( rsd1.nbr_atom() ).distance_squared( rsd2.xyz( rsd2.nbr_atom() ) )
  );

  return ( nbr_dist2 < intxn_dist2 );
}

bool atoms_interact(
  conformation::Residue const & rsd1,
  conformation::Residue const & rsd2,
  core::id::AtomID const & id1,
  core::id::AtomID const & id2,
  core::Real const interaction_cutoff
) {
  assert( id1.rsd() == rsd1.seqpos() );
  assert( id2.rsd() == rsd2.seqpos() );

  Distance const dist(
    rsd1.xyz( id1.atomno() ).distance( rsd2.xyz( id2.atomno() ) )
  );

  return ( dist < interaction_cutoff );
}

} // namespace methods
} // namespace scoring
} // namespace core