DownstreamRMSEvaluator.cc

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/// @file   protocols/match/output/DownstreamRMSEvaluator.cc
/// @brief
/// @author Alex Zanghellini (zanghell@u.washington.edu)
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com), porting to mini

// Unit headers
#include <protocols/match/output/DownstreamRMSEvaluator.hh>

// Package headers
#include <protocols/match/output/MatchEvaluator.hh>
#include <protocols/match/downstream/DownstreamBuilder.hh>

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

#include <core/id/AtomID.hh>
#include <protocols/match/Hit.hh>
#include <utility/vector1.hh>


namespace protocols {
namespace match {
namespace output {


DownstreamRMSEvaluator::DownstreamRMSEvaluator() {}

DownstreamRMSEvaluator::~DownstreamRMSEvaluator() {}

void
DownstreamRMSEvaluator::set_downstream_pose( core::pose::PoseCOP dspose )
{
  dspose_ = dspose;

  /// TEMP!
  /// Compare all heavy atoms on all residues
  Size count_atoms = 0;
  for ( Size ii = 1; ii <= dspose_->total_residue(); ++ii ) {
    count_atoms += dspose_->residue(ii).nheavyatoms();
  }

  atoms_to_compare_.resize( count_atoms );
  count_atoms = 1;
  for ( Size ii = 1; ii <= dspose_->total_residue(); ++ii ) {
    for ( Size jj = 1; jj <= dspose_->residue(ii).nheavyatoms(); ++jj ) {
      atoms_to_compare_[ count_atoms ] = core::id::AtomID( jj, ii );
      ++count_atoms;
    }
  }
}

void
DownstreamRMSEvaluator::set_n_geometric_constraints( Size setting )
{
  n_geometric_constraints_ = setting;
  ds_builders_.resize( n_geometric_constraints_ );
}

/// @details upstream-only downstream algorithms are handled by having null-pointing
/// downstream builder pointers.  The score() method checks that the ds_builder is not
/// null;
void
DownstreamRMSEvaluator::set_downstream_builder(
  Size which_geom_cst,
  downstream::DownstreamBuilderCOP ds_builder
)
{
  ds_builders_[ which_geom_cst ] = ds_builder;

}

DownstreamRMSEvaluator::Real
DownstreamRMSEvaluator::score( match const & m ) const
{
  utility::vector1< utility::vector1< Vector > > ds_coords( n_geometric_constraints_ );
  for ( Size ii = 1; ii <= n_geometric_constraints_; ++ii ) {
    ds_coords[ ii ].resize( atoms_to_compare_.size() );
  }

  for ( Size ii = 1; ii <= n_geometric_constraints_; ++ii ) {
    if ( ds_builders_[ ii ] ) {
      ds_builders_[ ii ]->coordinates_from_hit( m[ ii ], atoms_to_compare_, ds_coords[ ii ] );
    }
  }

  Real rms_sum = 0.0;
  for ( Size ii = 1; ii <= n_geometric_constraints_; ++ii ) {
    if ( ! ds_builders_[ ii ] ) continue;
    for ( Size jj = ii+1; jj <= n_geometric_constraints_; ++jj ) {
      if ( ! ds_builders_[ jj ] ) continue;

      Real iijj_rms = 0.0;
      Size num_atoms_to_compare=atoms_to_compare_.size();
            for ( Size kk = 1; kk <= num_atoms_to_compare; ++kk ) {
        iijj_rms += ds_coords[ ii ][ kk ].distance_squared( ds_coords[ jj ][ kk ] );
      }
      rms_sum += std::sqrt( iijj_rms/num_atoms_to_compare );
    }
  }
  return rms_sum;
}

DownstreamRMSEvaluator::Real
DownstreamRMSEvaluator::score( match_dspos1 const & ) const
{
  utility_exit_with_message( "DownstreamRMSEvaluator is not able to evaluate a single-downstream-position match" );
  return 0.0;
}

}
}
}