Currently our selection logic uses label_seq_id and label_asym_id (the residue number and chain name). Our current method, e.g., sampleworks.eval.structure_utils.extract_selection_coordinates uses the .mask method that atomworks adds to AtomArray and AtomArrayStack. (See https://github.com/RosettaCommons/atomworks/blob/production/src/atomworks/biotite_patch.py#L63) By default biotite AtomArray/AtomArrayStack store label_seq_id as an attribute res_id. We want to be able to select additionally on the auth_seq_id and auth_asym_id, since these are more frequently what are reported in the literature.
This depends, of course, on those fields being available in our CIF inputs, outputs, and internal objects. See #214
Currently our selection logic uses
label_seq_idandlabel_asym_id(the residue number and chain name). Our current method, e.g., sampleworks.eval.structure_utils.extract_selection_coordinates uses the .mask method that atomworks adds to AtomArray and AtomArrayStack. (See https://github.com/RosettaCommons/atomworks/blob/production/src/atomworks/biotite_patch.py#L63) By default biotite AtomArray/AtomArrayStack storelabel_seq_idas an attributeres_id. We want to be able to select additionally on theauth_seq_idandauth_asym_id, since these are more frequently what are reported in the literature.This depends, of course, on those fields being available in our CIF inputs, outputs, and internal objects. See #214