core/observables/LBProfileObservable.hpp

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/*
 * Copyright (C) 2010-2022 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 "ProfileObservable.hpp"
 
#include "SanityChecksLB.hpp"
 
#include <utils/Vector.hpp>
 
#include <array>
#include <cassert>
#include <cmath>
#include <cstddef>
#include <stdexcept>
#include <vector>
 
namespace Observables {
 
class LBProfileObservable : public ProfileObservable {
public:
  LBProfileObservable(double sampling_delta_x, double sampling_delta_y,
                      double sampling_delta_z, double sampling_offset_x,
                      double sampling_offset_y, double sampling_offset_z,
                      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, bool allow_empty_bins = false)
      : ProfileObservable(n_x_bins, n_y_bins, n_z_bins, min_x, max_x, min_y,
                          max_y, min_z, max_z),
        sampling_delta{{sampling_delta_x, sampling_delta_y, sampling_delta_z}},
        sampling_offset{
            {sampling_offset_x, sampling_offset_y, sampling_offset_z}},
        allow_empty_bins(allow_empty_bins), lb_sanity_checks() {
    if (sampling_delta[0] <= 0.)
      throw std::domain_error("sampling_delta_x has to be > 0");
    if (sampling_delta[1] <= 0.)
      throw std::domain_error("sampling_delta_y has to be > 0");
    if (sampling_delta[2] <= 0.)
      throw std::domain_error("sampling_delta_z has to be > 0");
    if (sampling_offset[0] < 0.)
      throw std::domain_error("sampling_offset_x has to be >= 0");
    if (sampling_offset[1] < 0.)
      throw std::domain_error("sampling_offset_y has to be >= 0");
    if (sampling_offset[2] < 0.)
      throw std::domain_error("sampling_offset_z has to be >= 0");
  }
  std::array<double, 3> sampling_delta;
  std::array<double, 3> sampling_offset;
  bool allow_empty_bins;
 
protected:
  mutable SanityChecksLB lb_sanity_checks;
  mutable std::vector<Utils::Vector3d> sampling_positions;
 
public:
  void calculate_sampling_positions(auto const &box_geo, auto const &lb) const {
    assert(Utils::Vector3d(sampling_delta) > Utils::Vector3d::broadcast(0.));
    assert(Utils::Vector3d(sampling_offset) >= Utils::Vector3d::broadcast(0.));
 
    lb_sanity_checks = SanityChecksLB(box_geo, lb);
    sampling_positions.clear();
 
    auto const lb_position_checker = lb.make_lattice_position_checker(false);
    auto const lim = limits();
    const auto n_samples_x = static_cast<std::size_t>(
        std::rint((lim[0].second - lim[0].first) / sampling_delta[0]));
    const auto n_samples_y = static_cast<std::size_t>(
        std::rint((lim[1].second - lim[1].first) / sampling_delta[1]));
    const auto n_samples_z = static_cast<std::size_t>(
        std::rint((lim[2].second - lim[2].first) / sampling_delta[2]));
 
    for (std::size_t x = 0; x < n_samples_x; ++x) {
      for (std::size_t y = 0; y < n_samples_y; ++y) {
        for (std::size_t z = 0; z < n_samples_z; ++z) {
          Utils::Vector3d const pos = {
              {lim[0].first + sampling_offset[0] +
                   static_cast<double>(x) * sampling_delta[0],
               lim[1].first + sampling_offset[1] +
                   static_cast<double>(y) * sampling_delta[1],
               lim[2].first + sampling_offset[2] +
                   static_cast<double>(z) * sampling_delta[2]}};
          if (lb_position_checker(pos)) {
            sampling_positions.emplace_back(pos);
          }
        }
      }
    }
  }
};
 
} // namespace Observables