URL: <http://gna.org/bugs/?20198> Summary: Relaxation data back-calculation from model-free parameters fails. Project: relax Submitted by: bugman Submitted on: Tue 25 Sep 2012 10:20:27 AM GMT Category: None Severity: 3 - Normal Priority: 5 - Normal Status: None Privacy: Public Assigned to: bugman Originator Name: Originator Email: Open/Closed: Open Discussion Lock: Any Release: 2.1.1 Operating System: All systems _______________________________________________________ Details: This problem is demonstrated by running the script test_suite/shared_data/model_free/sphere/create_ri.py. The issue is at the relax_data.back_calc user function stage where all spins are deselected due to missing relaxation data! relax> relax_data.back_calc(ri_id='NOE_900', ri_type='NOE', frq=900000000.0) RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable. Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file. Over-fit spin deselection. RelaxWarning: The spin '#sphere_mol1:1@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#sphere_mol1:1@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#sphere_mol1:1@H' has been deselected because of missing relaxation data. RelaxWarning: The spin '#sphere_mol1:2@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#sphere_mol1:2@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#sphere_mol1:2@H' has been deselected because of missing relaxation data. RelaxWarning: The spin '#sphere_mol1:3@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#sphere_mol1:3@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#sphere_mol1:3@H' has been deselected because of missing relaxation data. RelaxWarning: The spin '#sphere_mol1:4@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#sphere_mol1:4@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#sphere_mol1:4@H' has been deselected because of missing relaxation data. RelaxWarning: The spin '#sphere_mol1:5@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#sphere_mol1:5@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#sphere_mol1:5@H' has been deselected because of missing relaxation data. RelaxWarning: The spin '#sphere_mol1:6@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#sphere_mol1:6@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#sphere_mol1:6@H' has been deselected because of missing relaxation data. RelaxWarning: The spin '#sphere_mol1:7@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#sphere_mol1:7@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#sphere_mol1:7@H' has been deselected because of missing relaxation data. RelaxWarning: The spin '#sphere_mol1:8@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#sphere_mol1:8@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#sphere_mol1:8@H' has been deselected because of missing relaxation data. RelaxWarning: The spin '#sphere_mol1:9@N' has been deselected because of missing relaxation data. RelaxWarning: The spin '#sphere_mol1:9@H' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#sphere_mol1:9@H' has been deselected because of missing relaxation data. RelaxWarning: The spin '#sphere_mol1:10@NE1' has been deselected because of missing relaxation data. RelaxWarning: The spin '#sphere_mol1:10@HE1' has been deselected because of an absence of relaxation mechanisms. RelaxWarning: The spin '#sphere_mol1:10@HE1' has been deselected because of missing relaxation data. relax> relax_data.back_calc(ri_id='R1_900', ri_type='R1', frq=900000000.0) RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable. Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file. relax> relax_data.back_calc(ri_id='R2_900', ri_type='R2', frq=900000000.0) RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable. Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file. relax> relax_data.back_calc(ri_id='NOE_500', ri_type='NOE', frq=500000000.0) RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable. Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file. relax> relax_data.back_calc(ri_id='R1_500', ri_type='R1', frq=500000000.0) RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable. Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file. relax> relax_data.back_calc(ri_id='R2_500', ri_type='R2', frq=500000000.0) RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable. Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file. _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?20198> _______________________________________________ Message sent via/by Gna! http://gna.org/