DiffractionSimulation

class diffsims.sims.diffraction_simulation.DiffractionSimulation(coordinates, indices=None, intensities=None, calibration=None, offset=(0.0, 0.0), with_direct_beam=False)

Bases: object

Holds the result of a kinematic diffraction pattern simulation.

Parameters:

coordinatesarray_like, shape [n_points, 2]

The x-y coordinates of points in reciprocal space.

indicesarray_like, shape [n_points, 3]

The indices of the reciprocal lattice points that intersect the Ewald sphere.

intensitiesarray_like, shape [n_points, ]

The intensity of the reciprocal lattice points.

calibrationfloat or tuple of float, optional

The x- and y-scales of the pattern, with respect to the original reciprocal angstrom coordinates.

offsettuple of float, optional

The x-y offset of the pattern in reciprocal angstroms. Defaults to zero in each direction.

Attributes

DiffractionSimulation.calibrated_coordinates	ndarray : Coordinates converted into pixel space.
DiffractionSimulation.calibration	tuple of float : The x- and y-scales of the pattern, with respect to the original reciprocal angstrom coordinates.
DiffractionSimulation.coordinates	ndarray : The coordinates of all unmasked points.
DiffractionSimulation.direct_beam_mask	ndarray : If with_direct_beam is True, returns a True array for all points.
DiffractionSimulation.indices
DiffractionSimulation.intensities	ndarray : The intensities of all unmasked points.
DiffractionSimulation.size

Methods

DiffractionSimulation.deepcopy()
DiffractionSimulation.extend(other)	Add the diffraction spots from another DiffractionSimulation
DiffractionSimulation.get_as_mask(shape[, ...])	Return the diffraction pattern as a binary mask of type bool
DiffractionSimulation.get_diffraction_pattern([...])	Returns the diffraction data as a numpy array with two-dimensional Gaussians representing each diffracted peak.
DiffractionSimulation.plot([size_factor, ...])	A quick-plot function for a simulation of spots
DiffractionSimulation.rotate_shift_coordinates(angle)	Rotate, flip or shift patterns in-plane