Jungfraujoch/image_analysis/structure_refinement/ModelDensityGPU.h

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

#pragma once

// The density of a model's atoms on a grid, on the GPU (CUDA builds only): gemmi's
// DensityCalculator::put_model_density_on_grid() without the symmetrize - ONE copy of the content. The
// rigid body (RigidBodyGPU.cu) and the model's structure factors (ModelStructureFactorsGPU.cu) both grid
// with it, and compose the crystal's symmetry in reciprocal space (SymmetryComposition, RigidBodyRefine.h).
//
// A gather, not a scatter: the grid is cut into bricks of BRICK^3 points, each brick is one block, and
// every point adds, in model order, each atom whose box holds it and whose radius reaches it. Nothing is
// summed with a floating-point atomic. The arithmetic is the CPU walk's (UseDensityBoxesByPlane and
// AtomDensity, ModelGrid.cpp; ModelDensityMetal.metal spells out the same), so the grid is
// PutModelDensityOnGrid()'s before its symmetrize, bit for bit, for the same atoms and centres -
// tests/ModelDensityGPUTest.cpp holds it to that.

#include <cstddef>
#include <vector>

#include <cuda_runtime.h>

#include "../indexing/CUDAMemHelpers.h"

// One atom's density on a grid, as PutModelDensityOnGrid() (ModelGrid.cpp) sets it up: gemmi's
// precalculated five-Gaussian sum and the radius it cuts the sum at.
struct ModelDensityAtom {
    float a[5];
    float b[5][6];      // isotropic: b[k][0] multiplies r^2; anisotropic: the matrix, u11 u22 u33 u12 u13 u23
    float occ;
    float radius;
    float max_r2;       // the radius squared, as PutModelDensityOnGrid() rounds it: float(radius^2) in double
    int aniso;
};

// The grid the density is put on, u fastest: index = u + nu * (v + nv * w).
struct ModelDensityGrid {
    int nu = 0, nv = 0, nw = 0;
    double orth[9] = {}, frac[9] = {};    // the cell's, row-major
};

class ModelDensityGPU {
public:
    // The bytes an instance of this capacity reserves on the device.
    static size_t DeviceBytes(size_t max_atoms, size_t max_pairs, size_t max_bricks);
    static size_t Bricks(int nu, int nv, int nw);
    // The most gather bricks the 2 d + 1 points of an atom's box can fall in along an axis of n points.
    static size_t AxisBrickBound(int d, int n);
    // gemmi's box around each atom (MakeAtomBox, ModelGrid.cpp): the points within ceil(radius / spacing)
    // of the nearest one along each axis, three per atom.
    static std::vector<int> Boxes(const ModelDensityGrid &grid, const std::vector<ModelDensityAtom> &atoms);
    // (brick, atom) pairs of the gather over at most.
    static size_t PairBound(const ModelDensityGrid &grid, const std::vector<ModelDensityAtom> &atoms);
    // Whether the gather reproduces gemmi's box walk on this grid: every atom's box narrower than the cell,
    // so that no point is reached by two images of one atom.
    static bool Supports(const ModelDensityGrid &grid, const std::vector<ModelDensityAtom> &atoms);

    ModelDensityGPU(cudaStream_t stream, size_t max_atoms, size_t max_pairs, size_t max_bricks);

    // The grid and the atoms' densities. Throws if they are over the capacity or if !Supports().
    void SetAtoms(const ModelDensityGrid &grid, const std::vector<ModelDensityAtom> &atoms);

    // The density into d_grid (nu * nv * nw floats, every point written). d_pos: each atom's centre in
    // grid units - its fractional position times the grid size, as the CPU's DensityBox holds it, not
    // wrapped into the cell - in the order SetAtoms() got them; w is not read. Waits on the stream once,
    // for the number of (brick, atom) pairs.
    void Compute(const float4 *d_pos, float *d_grid);

    // What the gather kernel needs of the grid.
    struct Geometry {
        int nu, nv, nw;
        // gemmi's orth_n, orth * diag(1/nu, 1/nv, 1/nw), upper triangular, in single precision
        float m00, m01, m02, m11, m12, m22;
    };

private:
    cudaStream_t stream;
    size_t max_atoms, max_pairs, max_bricks;
    Geometry geom{};
    int n_atoms = 0;

    CudaDevicePtr<ModelDensityAtom> atoms;
    CudaDevicePtr<int> box;
    CudaDevicePtr<int> overflow;          // an atom's box over MAX_BRICKS_PER_AXIS
    CudaDevicePtr<int> count, offset, key, value, key_sorted, value_sorted, brick_start, brick_end;
    CudaDevicePtr<char> cub_temp;
    size_t cub_bytes = 0;
};