SecondaryStructureWeights.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/ScoringManager.hh
/// @brief  Scoring manager class header
/// @author Andrew Leaver-Fay (leaverfa@email.unc.edu)

#include <core/scoring/SecondaryStructureWeights.hh>

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

#include <utility/vector1.hh>


// utility headers

// ObjexxFCL headers

// C++ headers

namespace core {
namespace scoring {

static numeric::random::RandomGenerator ss_weights_RG(82645);

SecondaryStructureWeights::~SecondaryStructureWeights() {}

/// @brief initialize to default values, also load proper data bins from external files
void
SecondaryStructureWeights::initialize()
{
  // weights
  setup_parallel_antiparallel_weights();

  // additional settings
  set_ss_lowstrand( 0 );
  set_ss_cutoff( 6 );
  // set_ss_lowstrand( 1 );
  // set_ss_cutoff( 11 );

  set_localstrandpair_penalty( 0.0 );
  set_seq_sep_scale( 20.0 );
  set_max_strand_dist_cutoff( 12.0 );
  set_strand_dist_cutoff( 6.5 );
  set_stretch_strand_dist_cutoff( false );
  set_handedness_score_flag( false );
}


/// @details if not randomizing weights, all weights set to 1.0
void
SecondaryStructureWeights::setup_parallel_antiparallel_weights(
  bool const & randomize_weights
)
{
  if ( randomize_weights ) {
    // Choose whether to weight up parallel or antiparallel
    Real randomnumber = ss_weights_RG.uniform();
    Real randomweight = 10.0 * ss_weights_RG.uniform(); // Pretty drastic reweighting...
    if ( randomnumber < 0.5 ){
      set_parallel_weight( randomweight );
      set_antiparallel_weight( 1.0/randomweight );
    } else {
      set_parallel_weight( 1.0/randomweight );
      set_antiparallel_weight( randomweight );
    }
  } else { // default weights
    set_parallel_weight( 1.0 );
    set_antiparallel_weight( 1.0 );
  }
}


}
}