cctbx.symmetry_search module

class cctbx.symmetry_search.possible_symmetry(r, d, symmetry_agreement, status)

Bases: object

accepted = 0

change_origin(origin)

fmt3vec = '%.3f,%.3f,%.3f'

rejected = 2

set_components_of_global_origin(origin)

unsure = 1

class cctbx.symmetry_search.shift_refinement(f_obs, fc_in_p1, initial_shift)

Bases: object

compute_functional_and_gradients()

class cctbx.symmetry_search.structure_factor_symmetry(f_in_p1, **kwds)

Bases: object

Crystallographic symmetry of complex structure factors.

All attributes featuring crystallographic elements (origin, spacegroup, etc) are in a primitive unit cell.

centring_translation_peak_sites()

cross_correlation_cutoff_for_centring = 0.75

cross_correlation_peaks()

find_centring_translations()

find_space_group()

grid_resolution_factor = 0.4

phi_sym_acceptance_cutoff = 0.25

phi_sym_rejection_cutoff = 0.5

possible_point_group_generators()

symmetrised_structure_factors(x=None, delta=None)

class cctbx.symmetry_search.symmetrised_shifted_structure_factors(miller_set, f_c_in_p1, x, compute_gradient=False)

Bases: object

misfit(f_o_or_f_o_sq)