ABEGOEval.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/fragment/picking_old/vall/eval/ABEGOEval.cc
/// @brief  scores a fragment based on abego identity
/// @author Nobuyasu Koga ( nobuyasu@uw.edu )

// unit headers
#include <core/fragment/picking_old/vall/eval/ABEGOEval.hh>
#include <core/util/ABEGOManager.hh>

// project headers
#include <basic/Tracer.hh>

// Utility headers
#include <utility/exit.hh>

// numeric headers
#include <numeric/random/random.hh>

#include <core/fragment/picking_old/concepts/Extent.hh>
#include <utility/vector1.hh>



namespace core {
namespace fragment {
namespace picking_old {
namespace vall {
namespace eval {


// static initialization
static numeric::random::RandomGenerator RG( 131572 ); // magic number, don't change

static basic::Tracer TR( "core.fragment.picking_old.vall.eval.ABEGOEval" );


/// @brief default constructor
ABEGOEval::ABEGOEval() :
  Super(),
  penalty_( 1.0 ),
  randomize_( true )
{
  abego_.clear();
  am_ = new ABEGOManager;
}


/// @brief full values constructor
/// @param abego abego string to match against
ABEGOEval::ABEGOEval(
  utility::vector1< String > const & abego,
  Real const penalty,
  bool const randomize
) :
  Super(),
  abego_( abego ),
  penalty_( penalty ),
  randomize_( randomize )
{
  am_ = new ABEGOManager;
}


/// @brief default copy constructor
ABEGOEval::ABEGOEval( ABEGOEval const & rval ) :
  Super( rval ),
  abego_( rval.abego_ ),
  penalty_( rval.penalty_ ),
  randomize_( rval.randomize_ ),
  am_( rval.am_ )
{}


/// @brief default destructor
ABEGOEval::~ABEGOEval() {}


/// @brief copy assignment
ABEGOEval & ABEGOEval::operator =( ABEGOEval const & rval ) {
  if ( this != &rval ) {
    Super::operator =( rval );
    abego_ = rval.abego_;
    penalty_ = rval.penalty_;
    randomize_ = rval.randomize_;
    am_ = rval.am_;
  }
  return *this;
}


/// @brief clone this object
VallFragmentEvalOP ABEGOEval::clone() const {
  return new ABEGOEval( *this );
}


/// @brief for a fragment extent, evaluate and store results in a VallFragmentScore
/// @return true, so score is always stored during VallLibrarian::catalog()
bool ABEGOEval::eval_impl(
  Extent const & extent,
  VallFragmentScore & fs
)
{
  // no runtime_asserts here, will slow down Librarian operation
  assert( extent.distance() == abego_.size() );

  Size pos = 0;
  for ( VallResidueConstIterator i = extent.begin; i != extent.end; ++i, ++pos ) {
    String::size_type index = abego_[ pos+1 ].find( "X" );
    if( index == String::npos ) {
      bool flag( false );
      for( Size ii=0; ii<abego_[ pos+1 ].length(); ++ii ) {
        if ( am_->check_rama( abego_[ pos+1 ].at( ii ), i->phi(), i->psi(), i->omega() ) ){
          flag = true;
          break;
        }
      }
      if( !flag ) fs.score += penalty_;
    }
  } // foreach residue in extent

  // finalize scores
  if ( randomize_ ) {
    fs.score += ( RG.uniform() * 0.001 );
  }

  return true;
}


/// @brief operation to be perform before catalog() starts
void ABEGOEval::pre_catalog_op( VallLibrary const & ) {

  std::ostringstream abego;
  for( Size ii=1; ii<=abego_.size(); ++ii ) {
    Size length = abego_[ ii ].length();
    if( length > 1 ) {
      std::ostringstream multi;
      multi << "[";
      for( Size jj=0; jj<abego_[ ii ].length(); ++jj ) {
        multi << abego_[ ii ].at( jj );
      }
      multi << "]";
      abego << multi.str();
    } else {
      abego << abego_[ ii ].at( 0 );
    }
  }
  TR << "abego = " << abego.str() << std::endl;
}


} // namespace eval
} // namespace vall
} // namespace picking_old
} // namespace fragment
} // namespace core