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)¶