Author: bugman Date: Mon Nov 30 17:40:19 2015 New Revision: 28134 URL: http://svn.gna.org/viewcvs/relax?rev=28134&view=rev Log: Modified the behaviour of the bmrb.write user function backend for a model-free analysis.
This is in the bmrb_write() method of the model-free analysis API. Deselected spins are now skipped and a check has been added to be sure that spin data has been assembled. Modified: trunk/specific_analyses/model_free/api.py Modified: trunk/specific_analyses/model_free/api.py URL: http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/model_free/api.py?rev=28134&r1=28133&r2=28134&view=diff ============================================================================== --- trunk/specific_analyses/model_free/api.py (original) +++ trunk/specific_analyses/model_free/api.py Mon Nov 30 17:40:19 2015 @@ -232,7 +232,7 @@ model_list = [] # Store the spin specific data in lists for later use. - for spin, mol_name, res_num, res_name, spin_id in spin_loop(full_info=True, return_id=True): + for spin, mol_name, res_num, res_name, spin_id in spin_loop(full_info=True, skip_desel=True, return_id=True): # Skip the protons. if spin.name == 'H' or (hasattr(spin, 'element') and spin.element == 'H'): warn(RelaxWarning("Skipping the proton spin '%s'." % spin_id)) @@ -340,6 +340,10 @@ # Model-free model. model_list.append(to_bmrb_model(spin.model)) + + # Check that spin data is present. + if not len(model_list): + raise RelaxError("No model-free data could be found for any of the currently selected spins.") # Convert the molecule names into the entity IDs. entity_ids = zeros(len(mol_name_list), int32) _______________________________________________ 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