TopOutFunc.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.
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/// @file src/core/scoring/constraints/TopOutFunc.hh
/// @brief Implementation of phenix "top-out" function
///   Similar to Geman-McClure: harmonic near 'x0_', flat past 'limit_'
/// @author Frank DiMaio


#include <core/scoring/constraints/TopOutFunc.hh>
#include <core/types.hh>
#include <utility/pointer/ReferenceCount.hh>

#include <cmath>
#include <sstream>

// C++ Headers
namespace core {
namespace scoring {
namespace constraints {

Real
TopOutFunc::func( Real const x ) const {
  Real xoff = x-x0_;
  Real top = weight_ * limit_ * limit_;
  Real score = top * (1.0 - exp(-weight_*xoff*xoff/top));
  return score;
}

Real
TopOutFunc::dfunc( Real const x ) const {
  Real xoff = x-x0_;
  Real top = weight_ * limit_ * limit_;
  Real grad = 2.0 * weight_ * xoff * exp(-(weight_*xoff*xoff)/top);
  return (grad);
}

void
TopOutFunc::read_data( std::istream& in ) {
  in >> weight_ >> x0_ >> limit_;
}

void
TopOutFunc::show_definition( std::ostream &out ) const {
  out << "TOPOUT " << weight_ << " " << x0_ << " " << limit_ << std::endl;
}

Size
TopOutFunc::show_violations( std::ostream& out, Real x, Size verbose_level, Real threshold) const {
  if (verbose_level > 100 ) {
    out << "TOPOUT " <<  func(x) << std::endl;
  }
  return Func::show_violations( out, x, verbose_level, threshold);
}

} // namespace constraints
} // namespace scoring
} // namespace core