dynamic package

Submodules

dynamic.angles module

dynamic.bloch module

dynamic.bulk_correction module

dynamic.calc module

dynamic.dataset module

dynamic.excitation_error module

dynamic.gradient_boosting_regressor module

dynamic.image module

class dynamic.image.Image(expt_file, expt_index, z, spots=None, a=None, b=None, c=None)[source]: Bases: object

dynamic.interpolate_angles module

dynamic.io module

dynamic.kinematic module

dynamic.misc module

dynamic.multislice module

dynamic.parsers module

dynamic.parsers.parse_shelx_output(ltx_file)[source]

dynamic.reciprocal_lattice module

dynamic.reciprocal_lattice.compute_kxyz(miller_list: list[tuple[int, int, int]], expt_file: str)[source]

Compute a sequence of positions in the reciprocal space from a sequence of Miller indices. The positions are computed in the crystal frame of reference (they do not depend on the goniometer orientation, or experiment setup).

Parameters:

miller_list (a list of Miller indices (3-int tuples or lists)) – A list of Miller indices for which to compute the positions in the reciprocal space.
expt_file (str or Path) – The DIALS expt file.

Returns:

kxyz_list – The order of positions is the same as the order of the input Miller indices.

Return type:

a list of positions in the reciprocal space (kx, ky, kz).

dynamic.refl module

dynamic.spots module

dynamic.spots_to_refl module

dynamic.wrappers module

dynamic.wrappers.run_shelxt(hkl_file: str, shelxt_path: str = 'shelxt')[source]

Run SHELXT on an .ins file and return the subprocess result.

Parameters:

hkl_file (str or Path) – Path to the input .hkl file.
shelxt_path (str) – Path to the SHELXT executable (default assumes it is on PATH).

Returns:

result – Contains stdout, stderr, return code, etc.

Return type:

subprocess.CompletedProcess