cctbx.development.random_structure module

cctbx.development.random_structure.have_suitable_hetero_distance(existing_sites, sym_equiv_sites_of_other_site, min_hetero_distance)

cctbx.development.random_structure.random_elements(size, choices=['O', 'Mg', 'Si', 'Ca'])

cctbx.development.random_structure.random_modify_adp_and_adp_flags(scatterers, random_u_iso_scale=0.3, random_u_iso_min=0.0, parameter_name=None, neg_u_aniso=(-1.0, -1.0, -1.0, -1.0, -1.0, -1.0), neg_u_iso=-9999.99)

cctbx.development.random_structure.random_modify_adp_and_adp_flags_2(scatterers, use_u_iso, use_u_aniso, allow_mix, random_u_iso_scale=0.3, random_u_iso_min=0.0, parameter_name=None)

cctbx.development.random_structure.random_modify_site(special_position_settings, site, gauss_sigma, max_distance=0, vary_z_only=False, max_trials=100)

cctbx.development.random_structure.random_site(special_position_settings, existing_sites, min_hetero_distance=1.5, general_position_only=False, grid=None, t_centre_of_inversion=None, max_trials=100)

cctbx.development.random_structure.random_sites(special_position_settings, existing_sites, n_new, min_hetero_distance=1.5, general_positions_only=False, grid=None, t_centre_of_inversion=None, max_trials=100, max_back_track=100)

class cctbx.development.random_structure.wyckoff_pair_generator(space_group_info, unit_cell_volume=1000, min_distance_sym_equiv=1, min_cross_distance=1, scattering_type='const', max_trials_per_position=10)

Bases: object

loop()

class cctbx.development.random_structure.xray_structure(space_group_info=None, space_group_symbol=None, unit_cell=None, elements=None, sites_frac=None, n_scatterers=None, volume_per_atom=50.0, min_distance=1.5, min_distance_sym_equiv=None, general_positions_only=False, random_f_prime_d_min=0, random_f_prime_scale=0.6, random_f_double_prime=0, random_f_double_prime_scale=0.6, random_u_iso=False, random_u_iso_min=0, random_u_iso_scale=0.3, u_iso=0, use_u_iso=True, use_u_aniso=False, random_u_cart_scale=0.3, random_occupancy=False, random_occupancy_min=0.1)

Bases: structure

build_scatterers(elements, sites_frac=None, grid=None, t_centre_of_inversion=None)

random_modify_fdp(fdp, gauss_sigma)

random_modify_fp(fp, gauss_sigma)

random_modify_occupancy(occupancy, gauss_sigma)

random_modify_parameters(parameter_name, gauss_sigma=0.1, vary_z_only=False)

random_modify_site(site, gauss_sigma, max_distance=0, vary_z_only=False, max_trials=100)

random_modify_u_iso(u_iso, gauss_sigma)

random_modify_u_star(u_star, gauss_sigma, max_relative_difference=0.3333333333333333, max_trials=100)