structure-factor/examples/basic_usage.py at main · cbcaporusso/structure-factor · GitHub

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"""Run every structure-factor estimator on a small in-memory point set."""

from __future__ import annotations

import numpy as np

from structure_factor import StructureFactorConfig, compute_structure_factor


def main() -> None:
    positions = np.array(
        [
            [0.5, 0.5],
            [0.75, 1.25],
            [1.0, 1.5],
            [1.5, 1.0],
            [2.5, 2.5],
            [3.0, 3.5],
            [3.5, 3.0],
            [5.0, 5.0],
            [5.5, 6.0],
            [6.0, 5.5],
            [7.0, 7.0],
        ],
        dtype=np.float64,
    )
    box_size = (8.0, 8.0)
    configurations = [
        ("particle", StructureFactorConfig(box_size, method="particle")),
        ("binary", StructureFactorConfig(box_size, method="binary")),
        ("density", StructureFactorConfig(box_size, method="density")),
        ("occupancy", StructureFactorConfig(box_size, method="occupancy")),
        (
            "kernel/gaussian",
            StructureFactorConfig(box_size, method="kernel", kernel="gaussian"),
        ),
        (
            "kernel/top-hat",
            StructureFactorConfig(box_size, method="kernel", kernel="top-hat"),
        ),
        (
            "kernel/disk",
            StructureFactorConfig(box_size, method="kernel", kernel="disk"),
        ),
    ]

    for label, config in configurations:
        result = compute_structure_factor(positions, config)
        radial_bins = 0 if result.radial_wave_numbers is None else result.radial_wave_numbers.size
        print(f"{label:16s} shape={result.spectrum.shape!s:10s} radial_bins={radial_bins}")


if __name__ == "__main__":
    main()