Author: bugman Date: Wed Nov 25 18:38:14 2015 New Revision: 28108 URL: http://svn.gna.org/viewcvs/relax?rev=28108&view=rev Log: Modified the assemble_structural_coordinates() method to return more information.
This is from the pipe_control.structure.main module. The 'lists' boolean argument is now accepted which will cause the function to additionally return the object ID list per molecule, the model number list per molecule, and the molecule name list per molecule. Modified: trunk/pipe_control/structure/main.py Modified: trunk/pipe_control/structure/main.py URL: http://svn.gna.org/viewcvs/relax/trunk/pipe_control/structure/main.py?rev=28108&r1=28107&r2=28108&view=diff ============================================================================== --- trunk/pipe_control/structure/main.py (original) +++ trunk/pipe_control/structure/main.py Wed Nov 25 18:38:14 2015 @@ -112,7 +112,7 @@ print("Created the empty model number %s." % model_num) -def assemble_structural_coordinates(pipes=None, models=None, molecules=None, atom_id=None): +def assemble_structural_coordinates(pipes=None, models=None, molecules=None, atom_id=None, lists=False): """Assemble the common atomic coordinates taking sequence alignments into account. @keyword pipes: The data pipes to assemble the coordinates from. @@ -123,6 +123,8 @@ @type molecules: None or list of lists of str @keyword atom_id: The molecule, residue, and atom identifier string. This matches the spin ID string format. @type atom_id: str or None + @keyword lists: A flag which if true will cause the object ID list per molecule, the model number list per molecule, and the molecule name list per molecule to also be returned. + @type lists: bool @return: The array of atomic coordinates (first dimension is the model and/or molecule, the second are the atoms, and the third are the coordinates); a list of unique IDs for each structural object, model, and molecule; the common list of molecule names; the common list of residue names; the common list of residue numbers; the common list of atom names; the common list of element names. @rtype: numpy rank-3 float64 array, list of str, list of str, list of str, list of int, list of str, list of str """ @@ -196,7 +198,10 @@ # Assemble and return the atomic coordinates and common atom information. coord, mol_name_common, res_name_common, res_num_common, atom_name_common, element_common = assemble_coord_array(atom_pos=atom_pos, mol_names=mol_names, res_names=res_names, res_nums=res_nums, atom_names=atom_names, elements=elements, sequences=one_letter_codes, skip=skip) - return coord, ids, mol_name_common, res_name_common, res_num_common, atom_name_common, element_common + if lists: + return coord, ids, object_id_list, model_list, molecule_list, mol_name_common, res_name_common, res_num_common, atom_name_common, element_common + else: + return coord, ids, mol_name_common, res_name_common, res_num_common, atom_name_common, element_common def assemble_structural_objects(pipes=None, models=None, molecules=None): _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-commits mailing list relax-commits@gna.org To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-commits