mmtbx.refinement.ensemble_refinement package

Submodules

mmtbx.refinement.ensemble_refinement.ensemble_utils module

mmtbx.refinement.ensemble_refinement.ensemble_utils.closest_to_mean(hierarchys, mean_hierarchy, ignore_hd=True, verbose=False)

mmtbx.refinement.ensemble_refinement.ensemble_utils.dist2(xyz1, xyz2)

mmtbx.refinement.ensemble_refinement.ensemble_utils.ensemble_mean_hierarchy(hierarchys, ignore_hd=True, verbose=False, out=None)

mmtbx.refinement.ensemble_refinement.ensemble_utils.get_centroid_hierarchy(hierarchys, ignore_hd=True, verbose=False)

mmtbx.refinement.ensemble_refinement.ensemble_utils.get_rmsf_B_factor_per_residue_per_atom(hierarchys, reference, ignore_hd=True, verbose=False)

mmtbx.refinement.ensemble_refinement.ensemble_utils.get_selected_hierarchys(hierarchys, ignore_hd=True)

mmtbx.refinement.ensemble_refinement.ensemble_utils.get_sites_carts(hierarchys, ignore_hd=True)

class mmtbx.refinement.ensemble_refinement.ensemble_utils.manager(ensemble_obj)

Bases: object

bin_generator_equal_range(array, number_of_bins=10)

bin_generator_equal_size(array, number_of_bins=8, return_bin_ave=False)

bivariate_histogram(bin_array, value_array, name, bin_list, bin_range_list, verbose=True, return_bin_ave=False)

ensemble_mean_geometry_stats(restraints_manager, xray_structure, ensemble_xray_structures, ignore_hd=True, verbose=False, out=None, return_pdb_string=False)

ensemble_reduction(rfree_tolerance=0.0025)

ensemble_rmsf_stats(ensemble_hierarchys, transfer_b_factors=True, ignore_hd=True, max_print=10, verbose=False, out=None)

kinetic_energy_stats()

print_atom_statisitics(selection_string='name CA', selection_bool_array=None, model=None)

write_centroid_hierarchy(filename, crystal_symmetry)

write_mean_hierarchy(filename, crystal_symmetry)

mmtbx.refinement.ensemble_refinement.ensemble_utils.selector(hierarchy, ignore_hd=True)

Module contents