UnfoldedStateEnergy.cc

Go to the documentation of this file.

// -*- 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/UnfoldedStateEnergy.cc
/// @brief  Unfolded state energy method implementation; energies based on eneriges of residues in fragments
/// @author Ron Jacak (ronj@email.unc.edu)

// Unit headers
#include <core/scoring/methods/UnfoldedStateEnergy.hh>
#include <core/scoring/methods/UnfoldedStateEnergyCreator.hh>

// Package headers
#include <core/scoring/methods/EnergyMethodOptions.hh>
#include <core/scoring/methods/ContextIndependentOneBodyEnergy.hh>
#include <core/scoring/EnergyMap.hh>
#include <core/scoring/UnfoldedStatePotential.hh>
#include <core/scoring/ScoringManager.hh>
#include <basic/Tracer.hh>

// Project headers
#include <core/conformation/Residue.hh>

#include <utility/vector1.hh>


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

namespace core {
namespace scoring {
namespace methods {


/// @details This must return a fresh instance of the UnfoldedStateEnergy class, never an instance already in use
methods::EnergyMethodOP
UnfoldedStateEnergyCreator::create_energy_method( methods::EnergyMethodOptions const & options ) const {

  if ( options.has_method_weights( unfolded ) ) {

    utility::vector1< Real > const & v = options.method_weights( unfolded );
    assert( v.size() == scoring::n_score_types );

    // convert the vector of Reals into an EnergyMap, because that's what the constructor for USE takes.
    // assumes that the vector of Reals coming in contains the weights for each of the score types in the
    // scoring namespace enumeration, and more importantly, in the same order.
    EnergyMap e;
    for ( Size ii=1; ii < scoring::n_score_types; ++ii ) {
      e[ (ScoreType) ii ] = v[ii];
    }

    return new UnfoldedStateEnergy( options.unfolded_energies_type(), e );
  }
  return new UnfoldedStateEnergy( options.unfolded_energies_type() );
}

ScoreTypes
UnfoldedStateEnergyCreator::score_types_for_method() const {
  ScoreTypes sts;
  sts.push_back( unfolded );
  return sts;
}


///
/// UnfoldedStateEnergy class methods
///

UnfoldedStateEnergy::UnfoldedStateEnergy( std::string const & type ) :
  parent( new UnfoldedStateEnergyCreator ),
  type_( type ),
  unf_state_potential_( ScoringManager::get_instance()->get_UnfoldedStatePotential( type ) ),
  score_type_weights_( unf_state_potential_.get_unfoled_potential_file_weights() )
{
  TR.Debug << "instantiating class with weights: " << score_type_weights_.show_nonzero() << std::endl;
}

UnfoldedStateEnergy::UnfoldedStateEnergy( std::string const & type, const EnergyMap & emap_in ):
  parent( new UnfoldedStateEnergyCreator ),
  type_( type ),
  unf_state_potential_( ScoringManager::get_instance()->get_UnfoldedStatePotential( type ) ),
  score_type_weights_( emap_in )
{
  TR.Debug << "instantiating class with weights: " << score_type_weights_.show_nonzero()  << std::endl;
}

UnfoldedStateEnergy::~UnfoldedStateEnergy() {}

EnergyMethodOP
UnfoldedStateEnergy::clone() const {
  return new UnfoldedStateEnergy( type_, score_type_weights_ );
}

void
UnfoldedStateEnergy::residue_energy(
  conformation::Residue const & rsd,
  pose::Pose const &,
  EnergyMap & emap
) const
{

  // the value this function returns depends on how this class was constructed. if a set of weights was
  // passed in when the class was constructed, then this function will return a non-zero value.
  // if no weights were passed in, the member variable energy map will be just zeros and the function
  // will return 0.0. that's what we want during the first phase of optE. once a weight set has been
  // established, this class will get recreated with that set of weights and the function will return
  // meaningful energies.

  EnergyMap unweighted_unfolded_energies;
  unf_state_potential_.raw_unfolded_state_energymap( rsd.type().name3(), unweighted_unfolded_energies );

  // don't forget to include the weight for the entire term. no, wait, that weight should get applied later
  // in the scoring process. this method should just return the unweighted unfolded state energy.
  emap[ unfolded ] += unweighted_unfolded_energies.dot( score_type_weights_ );

  return;
}

void
UnfoldedStateEnergy::indicate_required_context_graphs( utility::vector1< bool > & ) const {}
core::Size
UnfoldedStateEnergy::version() const
{
  return 1; // Initial versioning
}


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