InterchainEnvEnergy.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   protocols/scoring/methods/InterchainEnvEnergy.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/InterchainEnvEnergy.hh>
#include <protocols/scoring/methods/InterchainEnvEnergyCreator.hh>

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

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


// Utility headers

#include <basic/Tracer.hh>

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

using basic::T;
using basic::Error;
using basic::Warning;

static basic::Tracer TR("protocols.scoring.methods.InterchainEnvEnergy");


// C++

namespace protocols {
namespace scoring {
namespace methods {


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

core::scoring::ScoreTypes
InterchainEnvEnergyCreator::score_types_for_method() const {
  using namespace core::scoring;
  ScoreTypes sts;
  sts.push_back( interchain_env );
  sts.push_back( interchain_contact );
  return sts;
}


/// c-tor
InterchainEnvEnergy::InterchainEnvEnergy() :
  parent( new InterchainEnvEnergyCreator ),
  potential_( InterchainPotential::get_instance() )
{}


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

///
void
InterchainEnvEnergy::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 env_score for residues at the interface
void
InterchainEnvEnergy::residue_energy(
  core::conformation::Residue const & rsd,
  core::pose::Pose const & pose,
  core::scoring::EnergyMap & emap
) const
{
  using namespace core::scoring;
  core::Real env_score ( 0.0 );
  potential_->evaluate_env_score( pose, rsd, env_score );

  emap[ interchain_env ] += env_score;
}

// is there a better way to get the contact score??
void
InterchainEnvEnergy::finalize_total_energy(
  core::pose::Pose & pose,
  core::scoring::ScoreFunction const &,
  core::scoring::EnergyMap & emap
) const
{
  using namespace core;
  using namespace core::scoring;
  Real contact_score ( 0.0 );
  //int interface_residues ( 0 );
  //interface_residues = potential_.interface_residues( pose );
  //TR.Debug << "residues at interface: " << interface_residues << std::endl;

  //contact_score = ( 20 - interface_residues ) * 0.5;
  //if ( interface_residues == 0 ) contact_score += 2.0;
  //if ( interface_residues == 1 ) contact_score += 1.0;
  //if ( interface_residues == 2 ) contact_score += 0.5;

  potential_->evaluate_contact_score( pose, contact_score );
  emap[ interchain_contact ] = contact_score;

  // sets calculated from the CenPairInfo to false
  potential_->finalize( pose );
}
core::Size
InterchainEnvEnergy::version() const
{
  return 1; // Initial versioning
}

}
}
}