Source code for daxs.utils.bragg

"""Bragg's law calculations."""

from __future__ import annotations

from typing import TYPE_CHECKING

import numpy as np
import numpy.typing as npt
from scipy.constants import Planck, elementary_charge, speed_of_light

if TYPE_CHECKING:
    from collections.abc import Iterable




def calculate_wavelength(
    angle: float | Iterable[float], d_spacing: float
) -> float | npt.NDArray[np.float64]:
    """Calculate the wavelength [Å] for a scattering angle [degrees] and d-spacing [Å].

    λ [Å] = 2 * d [Å] * sin(θ [rad])
    """
    angle = np.asarray(angle)
    return 2 * d_spacing * np.sin(np.radians(angle))





def calculate_energy(angle: float | Iterable[float], d_spacing: float):
    """Calculate the energy [keV] for a scattering angle [degrees] and d-spacing [Å].

    E [keV] = h [J s] * c [m s^-1] / e [C] / λ [Å] =  [eV m / Å] = 1e7 [keV]
    """
    wavelength = calculate_wavelength(angle, d_spacing)
    return 1e7 * Planck * speed_of_light / elementary_charge / wavelength





def calculate_scattering_angle(
    energy: float | Iterable[float], d_spacing: float
) -> float | npt.NDArray[np.float64]:
    """Calculate the angle [degrees] for a given energy [keV] and d-spacing [Å]."""
    energy = np.asarray(energy)
    wavelength = 1e7 * Planck * speed_of_light / elementary_charge / energy
    return np.degrees(np.arcsin(wavelength / (2 * d_spacing)))