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
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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.
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[bug #20198] Relaxation data back-calculation from model-free parameters fails.