SAXS.Simulator

SAXS.Simulator#

# This module contains the SAXS simulator class.

class SaxsInfo(electron_density, ft_image, detector_info)#

Bases: object

Class to represent the SAXS information.

Initialize the SAXS information.

Parameters:

  • electron_density (np.ndarray) – The electron density information.

  • ft_image (np.ndarray) – The Fourier transform image.

  • detector_info (np.ndarray) – The detector information.

get_curve()#

Get the SAXS scattering curve from the detector information.

compute_saxs(rho, q=None, dmax=None, use_denss=False, debug=True)#

Compute SAXS data from a given electron density map.

Parameters:

  • rho (np.ndarray) – The 3D electron density map.

  • q (np.ndarray, optional) – The q values at which to compute the SAXS intensity. If None, a default range will be used.

  • dmax (float, optional) – The maximum dimension of the particle in Angstroms. If None, it will be estimated from the electron density map.

  • use_denss (bool, optional) – If True, use DENSS-like approach for computation.

  • debug (bool, optional) – If True, enable debug mode with additional output.

Returns:

An instance of the SaxsInfo class containing the computed SAXS data.

Return type:

SaxsInfo

draw_saxs(saxs_info)#

Draw a shape in the electron density space.

Parameters:

shape_condition (np.ndarray) – A boolean array representing the shape to be drawn.

Returns:

fig – The figure containing the drawn shape.

Return type:

matplotlib.figure.Figure

Contents