PackingScore.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/packstat/PackingScore.cc
///
/// @brief
/// @author will sheffler


// Unit header or inline function header
#include <core/scoring/packstat/PackingScore.hh>
// AUTO-REMOVED #include <core/pose/Pose.hh>

#include <cmath>
#include <iostream>


namespace core {
namespace scoring {
namespace packstat {

using core::Real;
using utility::vector1;

// bool print = false;

std::ostream & operator<< ( std::ostream & out, PackingScoreResData const & dat ) {
  for( Size i =1; i <= dat.nrad(); ++i ) {
    for( Size j =1; j <= dat.npr(); ++j ) {
      out << dat.msa(i,j) << " ";
    }
    out << "     ";
  }
  return out;
}


Real PackingScore::score( PackingScoreResDataCOP dat ) const {
  assert( dat->npr() == npr() && dat->nrad() == nrad() );
  Real score = 0;
  for( Size i =1; i <= nrad(); ++i ) {
    for( Size j =1; j <= npr(); ++j ) {
      // std::cerr << "DAT " << i << " " << j << " " << dat->msa(i,j) << std::endl;
      score += ( dat->msa(i,j) - center(i,j) ) * weight(i,j);
    }
  }
  score -= rho();
  // if(print) std::cerr << " DV " << score;
  if( compprob() ) {
    score = 1.0 - (1.0 / (1.0 + exp( probA_ * score + probB_ ) ));
  } else {
    score = probA_ * score + probB_;
  }
  // if(print) std::cerr << " SC " << score << std::endl;
  return score;
}


Real PackingScore::score( utility::vector1<PackingScoreResDataCOP> dats ) const {
  Real sc = 0.0/*, psc = 0.0*/;
  for( Size di = 1; di <= dats.size(); ++di ) {
    for( Size i =1; i <= nrad(); ++i ) {
      for( Size j =1; j <= npr(); ++j ) {
        // std::cerr << i << " " << j << " DAT " << dats[di]->msa(i,j) << std::endl;
        sc += ( dats[di]->msa(i,j) - center(i,j) ) * weight(i,j);
      }
    }
    // if( di == 1 ) {
    //  std::cerr << "di " << di;
    //  print = true;
    // } else {
    //  print = false;
    // }
    //
    // psc += score( dats[di] );
    // std::cerr << "score: " << di << " " << score(dats[di]) << std::endl;
    // std::exit(-1);
  }
  sc = sc / dats.size();
  sc = sc - rho();
  // std::cout << "SCORE " << sc << std::endl;
  if( compprob() ) {
    sc = 1.0 - (1.0 / (1.0 + exp( probA_ * sc + probB_ ) ) );
  } else {
    sc = probA_ * sc + probB_;
  }
  // std::cerr << "avg: " << psc / (float)dats.size() << " " << sc << std::endl;
  return sc;
}


} // namespace packstat
} // namespace scoring
} // namespace core