# Copyright (C) 2002, Thomas Hamelryck (thamelry@binf.ku.dk) # This code is part of the Biopython distribution and governed by its # license. Please see the LICENSE file that should have been included # as part of this package. """Selection of atoms, residues, etc.""" from Bio.PDB.Entity import Entity from Bio.PDB.PDBExceptions import PDBException entity_levels=["A", "R", "C", "M", "S"] def uniqueify(items): """Return a list of the unique items in the given iterable. Order is NOT preserved. """ return list(set(items)) def get_unique_parents(entity_list): """Translate a list of entities to a list of their (unique) parents.""" parents = [entity.get_parent() for entity in entity_list] return uniqueify(parents) def unfold_entities(entity_list, target_level): """ Unfold a list of entities to a list of entities of another level. E.g.: list of atoms -> list of residues list of modules -> list of atoms list of residues -> list of chains o entity_list - list of entities or a single entity o target_level - char (A, R, C, M, S) """ if not target_level in entity_levels: raise PDBException("%s: Not an entity level." % target_level) if isinstance(entity_list, Entity): # single entity entity_list=[entity_list] # level of entity list level=entity_list[0].get_level() for entity in entity_list: if not (entity.get_level()==level): raise PDBException("Entity list is not homogeneous.") target_index=entity_levels.index(target_level) level_index=entity_levels.index(level) if level_index==target_index: # already right level return entity_list if level_index>target_index: # we're going down, e.g. S->A for i in range(target_index, level_index): new_entity_list=[] for entity in entity_list: new_entity_list=new_entity_list+entity.get_list() entity_list=new_entity_list else: # we're going up, e.g. A->S for i in range(level_index, target_index): new_entity_list=[] for entity in entity_list: parent=entity.get_parent() new_entity_list.append(parent) # find unique parents entity_list=uniqueify(new_entity_list) return entity_list