InterchainPairEnergy.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/scoring/methods/InterchainPairEnergy.cc
/// @brief  Statistically derived rotamer pair potentials
/// @detailed For docking (or between chains) only those residues at the interface
///           and between the two interfaces need to be evaluated
/// @author Monica Berrondo


// Unit headers
#include <protocols/scoring/methods/InterchainPairEnergy.hh>
#include <protocols/scoring/methods/InterchainPairEnergyCreator.hh>

// Package headers
#include <protocols/scoring/InterchainPotential.hh>
// AUTO-REMOVED #include <core/scoring/EnergyGraph.hh>

// Project headers
#include <core/pose/Pose.hh>
// AUTO-REMOVED #include <core/conformation/Residue.hh>

#include <core/scoring/EnergyMap.hh>
#include <utility/vector1.hh>



// Utility headers



// C++

namespace protocols {
namespace scoring {
namespace methods {


/// @details This must return a fresh instance of the InterchainPairEnergy class,
/// never an instance already in use
core::scoring::methods::EnergyMethodOP
InterchainPairEnergyCreator::create_energy_method(
  core::scoring::methods::EnergyMethodOptions const &
) const {
  return new InterchainPairEnergy;
}

core::scoring::ScoreTypes
InterchainPairEnergyCreator::score_types_for_method() const {
  using namespace core::scoring;
  ScoreTypes sts;
  sts.push_back( interchain_pair );
  sts.push_back( interchain_vdw );
  return sts;
}


/// c-tor
InterchainPairEnergy::InterchainPairEnergy() :
  parent( new InterchainPairEnergyCreator ),
  potential_( InterchainPotential::get_instance() )
{}


/// clone
core::scoring::methods::EnergyMethodOP
InterchainPairEnergy::clone() const
{
  return new InterchainPairEnergy();
}

///
void
InterchainPairEnergy::setup_for_scoring( core::pose::Pose & pose, core::scoring::ScoreFunction const & ) const
{
  // compute interpolated number of neighbors at various distance cutoffs
  potential_->compute_centroid_environment( pose );
  potential_->compute_interface( pose );
  pose.update_residue_neighbors();
}

/////////////////////////////////////////////////////////////////////////////
// scoring
/////////////////////////////////////////////////////////////////////////////

//////////////////////////////////////////////////////////////////////////////////
/// @brief calculate the pair_score between chains
void
InterchainPairEnergy::residue_pair_energy(
  core::conformation::Residue const & rsd1,
  core::conformation::Residue const & rsd2,
  core::pose::Pose const & pose,
  core::scoring::ScoreFunction const &,
  core::scoring::EnergyMap & emap
) const
{
  using namespace core;
  using namespace core::scoring;
  Real pair_score ( 0.0 ), vdw_score ( 0.0 );

  /// this is probably really slow, interface should probably be kept track of in the interaction graph
  potential_->evaluate_pair_and_vdw_score( pose, rsd1, rsd2, pair_score, vdw_score );

  /// divide by two to account for double counting that will occur
  emap[ interchain_pair ] += pair_score;
  emap[ interchain_vdw ] += vdw_score;
}

// is there a better way to get the contact score??
void
InterchainPairEnergy::finalize_total_energy(
  core::pose::Pose & pose,
  core::scoring::ScoreFunction const &,
  core::scoring::EnergyMap &// emap
) const
{
  // sets calculated from the CenPairInfo to false
  potential_->finalize( pose );
}

/// @brief Energy distance cutoff
core::Distance
InterchainPairEnergy::atomic_interaction_cutoff() const
{
  return 6.0; /// now subtracted off 6.0 from cutoffs in centroid params files
//  return 0.0; /// since all the cutoffs for centroid mode are rolled into the cendist check
}
core::Size
InterchainPairEnergy::version() const
{
  return 1; // Initial versioning
}

}
}
}