polynomial.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:
//
// This file is part of the Rosetta software suite and is made available under license.
// The Rosetta software is developed by the contributing members of the Rosetta Commons consortium.
// (C) 199x-2009 Rosetta Commons participating institutions and developers.
// For more information, see http://www.rosettacommons.org/.

/// @file core/scoring/hbonds/polynomial.cc
/// @brief Classes for hydrogen bond polynomial evaluation functions
/// @author Matthew O'Meara (mattjomeara@gmail.com


// Unit Headers
#include <core/scoring/hbonds/polynomial.hh>

// Package headers
#include <core/scoring/hbonds/HBondTypeManager.hh>
#include <core/scoring/hbonds/types.hh>

// Project headers
#include <core/types.hh>

// Utility headers
#include <utility/vector1.hh>

// Numeric headers
#include <numeric/polynomial.hh>
#include <numeric/conversions.hh>

// ObjexxFCL headers
#include <ObjexxFCL/format.hh>

// C++ headers
#include <iostream>
#include <string>
#include <cmath>

namespace ObjexxFCL { namespace fmt { } } using namespace ObjexxFCL::fmt;

namespace core {
namespace scoring {
namespace hbonds {

using namespace std;
using namespace utility;

/// @brief ctor
Polynomial_1d::Polynomial_1d(
  string const & polynomial_name,
  HBGeoDimType const geometric_dimension,
  Real const xmin,
  Real const xmax,
  Real const min_val,
  Real const max_val,
  Real const root1,
  Real const root2,
  Size degree,
  vector1< Real > const & coefficients):
  numeric::Polynomial_1d(polynomial_name, xmin, xmax, min_val, max_val, root1, root2, degree, coefficients),
  geometric_dimension_(geometric_dimension)
{}

Polynomial_1d::Polynomial_1d(Polynomial_1d const & src):
  numeric::Polynomial_1d(src),
  geometric_dimension_(src.geometric_dimension_)
{}

HBGeoDimType
Polynomial_1d::geometric_dimension() const
{
  return geometric_dimension_;
}

ostream &
operator<< ( ostream & out, const Polynomial_1d & poly ){
  poly.show( out );
  return out;
}

void
Polynomial_1d::show( ostream & out ) const{
  out << name() << " "
  << "geometric dimension:" << HBondTypeManager::name_from_geo_dim_type(geometric_dimension()) << " "
  << "domain:(" << xmin() << "," << xmax() << ") "
  << "out_of_range_vals:(" << min_val() << "," << max_val() << ") "
  << "roots:[" << root1() << "," << root2() << "] "
  << "degree:" << degree() << " "
  << "y=";
  for(Size i=1; i <= degree(); ++i){
    if (i >1){
      if (coefficients()[i] > 0 ){
        out << "+";
      } else if (coefficients()[i] < 0 ){
        out << "-";
      } else{
        continue;
      }
    }
    out << std::abs(coefficients()[i]);
    if (degree()-i >1){
      out << "x^" << degree()-i;
    } else if (degree()-i == 1){
      out << "x";
    } else {}
  }
}

std::string
Polynomial_1d::show_values( ) const{

  using numeric::conversions::radians;

  Real energy, deriv;
  stringstream out;
  out << name();

  switch(geometric_dimension_){
  case(hbgd_NONE):
    out << " NONE ";
    break;
  case(hbgd_AHdist):
    out << " AHdist ";
    for ( Size i=120; i<= 300; i+=2 ){
      Real const AHdist( 0.01 * i );
      operator()(AHdist, energy, deriv);
      out << F(9, 3, energy) << " ";
    }
    break;
  case(hbgd_cosBAH):
    out << " cosBAH ";
    for ( Size i=60; i<= 180; i+=2 ) {
      Real const xH( cos( radians( 180.0 - i ) ) );
      operator()(xH, energy, deriv);
      out << F(9, 3, energy) << " ";
    }
    break;
  case(hbgd_cosAHD):
    //out << " cosAHD ";
    for ( Size i=60; i<= 180; i+=2 ) {
      Real const xD( cos( radians( 180.0 - i ) ) );
      operator()(xD, energy, deriv);
      out << F(9, 3, energy) << " ";
    }
    break;
  case(hbgd_AHD):
    //out << " AHD ";
    // I am not sure how this should be implemented; I added this case block to remove compiler warning:
    // "enum value hbgd_AHD not handled in switch statement"
    // ~Labonte
    break;
  case(hbgd_chi):
    // just a guess, needs checking !
    for ( Size i=0; i<=360; i+=6) {
      Real const chi( cos( radians( 180.0 - i ) ) );
      operator()(chi, energy, deriv);
      out << F(9, 3, energy) << " ";
    }
    break;
  }
  return out.str();
}

} // hbonds
} // scoring
} // core