SOGFunc_Impl.hh

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// vi: set ts=2 noet:
//
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/// @file src/core/scoring/constraints/SOGFunc_Impl.hh
/// @brief Definition for functions used in definition of constraints.
/// @author James Thompson

#ifndef INCLUDED_core_scoring_constraints_SOGFunc_Impl_hh
#define INCLUDED_core_scoring_constraints_SOGFunc_Impl_hh

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

// C++ Headers
// AUTO-REMOVED #include <ostream>

#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace constraints {

/// @brief Derived class of class Func representing a SOG distribution with a user-specified
/// mean and standard deviation.
class SOGFunc_Impl : public utility::pointer::ReferenceCount {
public:

  /*!
   * Constuctor for SOGFunc_Impl. Arguments to the constructor are:
   * - mean: parameter representing the mean of this function.
   * - sd: parameter representing the standard deviation of this function.
   */

  SOGFunc_Impl(
    const utility::vector1< core::Real >& means,
    const utility::vector1< core::Real >& sdevs,
    const utility::vector1< core::Real >& weights
  ) :
    means_  ( means   ),
    sdevs_  ( sdevs   ),
    weights_( weights )
  {
    upper_bound(10);
  }

  SOGFunc_Impl() {
    means_.push_back  ( 0.0 );
    sdevs_.push_back  ( 1.0 );
    weights_.push_back( 1.0 );
    upper_bound(10);
  }
  virtual ~SOGFunc_Impl();

  /// @brief Returns the value of this SOGFunc_Impl evaluated at distance x.
  Real func( Real const x ) const;
  Real prob_sum_of_gaussians( Real const x ) const;

  /// @brief Returns the value of the first derivative of this SOGFunc_Impl at distance x.
  Real dfunc( Real const x ) const;

  void check_bounds( Real const x, Real const val ) const;
  void renormalize_weights();

  /// @brief show the definitio of this SOGFunc_Impl to the specified output stream.
  void show_definition( std::ostream & out ) const;

  /// @brief Initializes this SOGFunc_Impl from the given istream.
  /// @detailed The parameters are:
  /*!
   * Initializes this SOGFunc_Impl from the given istream. An example
   * of the type of string from which the istream should be constructed is:
   * "SOGFUNC 2 19.396 7.643 0.4 17.312 2.4 0.6". The interpretation is to
   * create initialize this SOGFunc_Impl object with the following parameters:
   * - one Gaussian function with mean 19.396 and sd 7.643, weighted with a
   * weight of 0.4
   * - another Gaussian function with mean of 17.312 and sd 2.4, with a weight
   * of 0.6.
   * Weights need not add up to 1, but many times they will.
   */
  void read_data( std::istream & in );

  void clear_(); // remove private data associated with this SOGFunc_Impl
  core::Real get_alt_score_( Real const x ) const;

  void upper_bound( const Real r );
  Real upper_bound() const;
  Real upper_bound_score() const;

  void smooth_to_zero( bool const setting );
  bool smooth_to_zero() const;

  void set_defaults();

  core::Real sog_cst_param() const;
  void sog_cst_param( core::Real const param );

private:
  utility::vector1< core::Real > means_;
  utility::vector1< core::Real > sdevs_;
  utility::vector1< core::Real > weights_;

  core::Real upper_bound_;
  core::Real score_upper_;

  core::Real sog_cst_param_;

  bool smooth_;
};

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

#endif