USOGFunc.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
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/// @file core/scoring/constraints/USOGFunc.hh
/// @author Christopher Miles (cmiles@uw.edu)

#ifndef CORE_SCORING_CONSTRAINTS_USOGFUNC_HH_
#define CORE_SCORING_CONSTRAINTS_USOGFUNC_HH_

// Package headers
#include <core/scoring/constraints/USOGFunc.fwd.hh>
#include <core/scoring/constraints/Func.hh>

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

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

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

namespace core {
namespace scoring {
namespace constraints {

/// @brief Unnormalized, unbounded sum of Gaussians constraint
class USOGFunc : public Func {
 public:
  static const core::Real kDerivativeWindow;
  static const core::Real kMinGaussianScore;

  /// @brief Used in conjunction with read_data() to initialize a new instance
  USOGFunc() {};

  /// @brief Constructs a new instance from the specified lists of means,
  /// standard deviations, and weights. Assumes that all lists have equal
  /// length and weights sum to 1.
  USOGFunc(const utility::vector1<core::Real>& means,
           const utility::vector1<core::Real>& std_devs,
           const utility::vector1<core::Real>& weights);

  /// @brief No-op virtual destructor
  ~USOGFunc() {}

  FuncOP clone() const;

  /// @brief Returns a value representing this function evaluated at a given point
  core::Real func(const core::Real x) const;

  /// @brief Returns a value representing the derivative of this function evaluated at a given point
  core::Real dfunc(const core::Real x) const;

  /// @brief Initializes this function from the given input stream
  void read_data(std::istream& in);

  /// @brief Writes the definition of this function to the specific output stream
  void show_definition(std::ostream& out) const;

  /// @brief Returns the number of Gaussian components
  core::Size numGaussians() const;

private:
  /// @brief Resets all information associated with this instance
  void resetInstance();

  /// @brief Computes and returns the sum of Gaussians score.
  /// Responsible for ensuring that the resulting value will not
  /// cause domain errors when provided to log().
  core::Real gaussianScore(const core::Real x) const;

  utility::vector1<core::Real> means_;
  utility::vector1<core::Real> std_devs_;
  utility::vector1<core::Real> weights_;
};


/// @brief Reads and returns a single floating point value from the specified
/// input stream, aborting if either the failbit or badbit is flipped.
core::Real readValueOrDie(std::istream& in);

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

#endif  // CORE_SCORING_CONSTRAINTS_USOGFUNC_HH_