Jungfraujoch/rugnux/ModelGrid.h

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only

#pragma once

#include <cstddef>
#include <vector>

#include "gemmi/dencalc.hpp"   // DensityCalculator
#include "gemmi/grid.hpp"
#include "gemmi/it92.hpp"      // IT92 x-ray form factors
#include "gemmi/model.hpp"

// gemmi's gridding of a model - the density of DensityCalculator::put_model_density_on_grid() and the
// bulk-solvent mask of SolventMasker(AtomicRadiiSet::Refmac).put_mask_on_grid() - spread over
// `nthreads` threads of ParallelFor's pool. Every grid point receives the same operations in the same
// order as in gemmi's serial loops, so the grids are gemmi's, bit for bit, on any number of threads.

// The points gemmi's Grid::symmetrize() reduces the orbits of this grid's size and space group into
// (empty in P1). Both functions below take them, for a grid of the same size.
std::vector<size_t> OrbitLeaders(const gemmi::Grid<float> &grid, size_t nthreads);

// `dc` set up as for put_model_density_on_grid(): d_min, rate, blur, the grid's cell and group.
void PutModelDensityOnGrid(gemmi::DensityCalculator<gemmi::IT92<float>, float> &dc, const gemmi::Model &model,
                           const std::vector<size_t> &orbit_leaders, size_t nthreads);

// `grid` sized, with its cell and group set.
void PutMaskOnGrid(gemmi::Grid<float> &grid, const gemmi::Model &model, const std::vector<size_t> &orbit_leaders,
                   size_t nthreads);