score_functor/OpenCubicSpline.h

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/**
 *  \file IMP/score_functor/OpenCubicSpline.h
 *  \brief A Score on the distance between a pair of particles.
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 */

#ifndef IMPSCORE_FUNCTOR_OPEN_CUBIC_SPLINE_H
#define IMPSCORE_FUNCTOR_OPEN_CUBIC_SPLINE_H

#include <IMP/score_functor/score_functor_config.h>
#include "Score.h"
#include "internal/RawOpenCubicSpline.h"
IMPSCOREFUNCTOR_BEGIN_NAMESPACE

//! Open cubic spline function.
/** This function interpolates a set of evenly spaced values using a spline.
    The second derivative at the termini is set to zero. See
    core::ClosedCubicSpline for a periodic version.

    \see core::ClosedCubicSpline
 */
class OpenCubicSpline : public Score {
  double spacing_;
  double inverse_spacing_;
  internal::RawOpenCubicSpline spline_;
  double minrange_;
  double maxrange_;
  bool extend_;

 public:
  //! Constructor.
  /** \param[in] values   Score value at each spline point
      \param[in] minrange Feature value at first spline point
      \param[in] spacing  Distance (in feature space) between points
      \param[in] extend  If extend is true, the nearest value is used
      as the value for any feature outside of the range.
   */
  OpenCubicSpline(const Floats &values, Float minrange, Float spacing,
                  bool extend = false)
      : spacing_(spacing),
        inverse_spacing_(1.0 / spacing_),
        spline_(values, spacing_, inverse_spacing_),
        minrange_(minrange),
        maxrange_(minrange_ + spacing_ * (values.size() - 1)),
        extend_(extend) {
    IMP_USAGE_CHECK(spacing > 0,
                    "The spacing between values must be positive.");
    IMP_USAGE_CHECK(values.size() >= 1, "You must provide at least one value.");
  }
  // depend on get_is_trivially_zero
  template <unsigned int D>
  double get_score(Model *,
                   const Array<D, ParticleIndex> &,
                   double distance) const {
    // check for feature in range
    if (distance < minrange_ || distance > maxrange_) {
      if (extend_) {
        if (distance < minrange_)
          return spline_.get_first();
        else
          return spline_.get_last();
      } else {
        IMP_THROW("Value " << distance << " out of range [" << minrange_ << ", "
                  << maxrange_ << "] for open cubic spline", ValueException);
      }
    }
    return spline_.evaluate(distance - minrange_, spacing_, inverse_spacing_);
  }
  template <unsigned int D>
  DerivativePair get_score_and_derivative(
      Model *, const Array<D, ParticleIndex> &,
      double distance) const {
    // check for distance in range
    if (distance < minrange_ || distance > maxrange_) {
      if (extend_) {
        if (distance < minrange_)
          return std::make_pair(spline_.get_first(), 0.0);
        else
          return std::make_pair(spline_.get_last(), 0.0);
      } else {
        IMP_THROW("Value " << distance << " out of range [" << minrange_ << ", "
                  << maxrange_ << "] for open cubic spline", ValueException);
      }
    }
    return spline_.evaluate_with_derivative(distance - minrange_, spacing_,
                                            inverse_spacing_);
  }
  template <unsigned int D>
  double get_maximum_range(
      Model *, const Array<D, ParticleIndex> &) const {
    if (!extend_ || spline_.get_last() == 0)
      return maxrange_;
    else
      return std::numeric_limits<double>::max();
  }
  template <unsigned int D>
  bool get_is_trivially_zero(Model *,
                             const Array<D, ParticleIndex> &,
                             double squared_distance) const {
    if (!extend_ || spline_.get_last() == 0) {
      return squared_distance > algebra::get_squared(maxrange_);
    } else
      return false;
  }
};

IMPSCOREFUNCTOR_END_NAMESPACE

#endif /* IMPSCORE_FUNCTOR_OPEN_CUBIC_SPLINE_H */