core/observables/ProfileObservable.hpp

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/*
 * Copyright (C) 2010-2026 The ESPResSo project
 *
 * This file is part of ESPResSo.
 *
 * ESPResSo is free software: you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation, either version 3 of the License, or
 * (at your option) any later version.
 *
 * ESPResSo is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with this program.  If not, see <http://www.gnu.org/licenses/>.
 */
 
#pragma once
 
#include "Observable.hpp"
 
#include <utils/math/make_lin_space.hpp>
 
#include <algorithm>
#include <array>
#include <cstddef>
#include <stdexcept>
#include <utility>
#include <vector>
 
namespace Observables {
 
/** Cartesian profile observable */
class ProfileObservable : virtual public Observable {
private:
  /** Range of the profile edges. */
  std::array<std::pair<double, double>, 3> m_limits;
  /** Number of bins for each coordinate. */
  std::array<std::size_t, 3> m_n_bins;
 
public:
  ProfileObservable(int n_x_bins, int n_y_bins, int n_z_bins, double min_x,
                    double max_x, double min_y, double max_y, double min_z,
                    double max_z)
      : m_limits{{std::make_pair(min_x, max_x), std::make_pair(min_y, max_y),
                  std::make_pair(min_z, max_z)}},
        m_n_bins{{static_cast<std::size_t>(n_x_bins),
                  static_cast<std::size_t>(n_y_bins),
                  static_cast<std::size_t>(n_z_bins)}} {
    if (max_x <= min_x)
      throw std::runtime_error("max_x has to be > min_x");
    if (max_y <= min_y)
      throw std::runtime_error("max_y has to be > min_y");
    if (max_z <= min_z)
      throw std::runtime_error("max_z has to be > min_z");
    if (n_x_bins <= 0)
      throw std::domain_error("n_x_bins has to be >= 1");
    if (n_y_bins <= 0)
      throw std::domain_error("n_y_bins has to be >= 1");
    if (n_z_bins <= 0)
      throw std::domain_error("n_z_bins has to be >= 1");
  }
 
  std::vector<std::size_t> shape() const override {
    return {m_n_bins[0], m_n_bins[1], m_n_bins[2]};
  }
 
  auto n_bins() const { return m_n_bins; }
 
  auto limits() const { return m_limits; }
 
  /** Calculate the bin edges for each dimension */
  std::array<std::vector<double>, 3> edges() const {
    std::array<std::vector<double>, 3> profile_edges = {
        {std::vector<double>(m_n_bins[0u] + 1u),
         std::vector<double>(m_n_bins[1u] + 1u),
         std::vector<double>(m_n_bins[2u] + 1u)}};
    for (auto i = 0u; i < 3u; ++i) {
      std::ranges::copy(Utils::make_lin_space(m_limits[i].first,
                                              m_limits[i].second,
                                              m_n_bins[i] + 1u),
                        profile_edges[i].begin());
    }
    return profile_edges;
  }
};
 
} // Namespace Observables