URL:
<http://gna.org/bugs/?21954>
Summary: Order of spectrum.error_analysis is important.
Project: relax
Submitted by: tlinnet
Submitted on: Tue 22 Apr 2014 04:57:11 PM UTC
Category: relax's source code
Specific analysis category: Relaxation dispersion
Priority: 5 - Normal
Severity: 3 - Normal
Status: None
Assigned to: tlinnet
Originator Name:
Originator Email:
Open/Closed: Open
Release: Repository: trunk
Discussion Lock: Any
Operating System: All systems
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Details:
This bug has been discussed here:
http://thread.gmane.org/gmane.science.nmr.relax.devel/5302
The order of the spectrum.error_analysis(subset
is important.
It should not be like this.
If I set:
********************************************
relax> spectrum.replicated(spectrum_ids=['Z_A1', 'Z_A15'])
relax> spectrum.replicated(spectrum_ids=['Z_B1', 'Z_B18'])
relax> spectrum.error_analysis(subset=['Z_A0', 'Z_A1', 'Z_A2', 'Z_A3',
'Z_A4', 'Z_A5', 'Z_A6', 'Z_A7', 'Z_A8', 'Z_A9', 'Z_A10', 'Z_A11',
'Z_A12', 'Z_A13', 'Z_A14', 'Z_A15', 'Z_A16'])
Intensity measure: Peak heights.
Replicated spectra: Yes.
All spectra replicated: No.
Replicated spectra: ['Z_A1', 'Z_A15']
Standard deviation: 1900.52054868
Variance averaging over all spectra.
Standard deviation for all spins: 1900.5205486798784
relax> spectrum.error_analysis(subset=['Z_B0', 'Z_B1', 'Z_B2', 'Z_B3',
'Z_B4', 'Z_B5', 'Z_B6', 'Z_B7', 'Z_B8', 'Z_B9', 'Z_B10', 'Z_B11',
'Z_B12', 'Z_B13', 'Z_B14', 'Z_B15', 'Z_B16', 'Z_B17', 'Z_B18'])
Intensity measure: Peak heights.
Replicated spectra: Yes.
All spectra replicated: No.
Replicated spectra: ['Z_B1', 'Z_B18']
Standard deviation: 5629.56857527
Variance averaging over all spectra.
Standard deviation for all spins: 2562.7669744222535
*************************
relax> spectrum.replicated(spectrum_ids=['Z_A1', 'Z_A15'])
relax> spectrum.replicated(spectrum_ids=['Z_B1', 'Z_B18'])
relax> spectrum.error_analysis(subset=['Z_B0', 'Z_B1', 'Z_B2', 'Z_B3',
'Z_B4', 'Z_B5', 'Z_B6', 'Z_B7', 'Z_B8', 'Z_B9', 'Z_B10', 'Z_B11',
'Z_B12', 'Z_B13', 'Z_B14', 'Z_B15', 'Z_B16', 'Z_B17', 'Z_B18'])
Intensity measure: Peak heights.
Replicated spectra: Yes.
All spectra replicated: No.
Replicated spectra: ['Z_B1', 'Z_B18']
Standard deviation: 5629.56857527
Variance averaging over all spectra.
Standard deviation for all spins: 5629.5685752716654
relax> spectrum.error_analysis(subset=['Z_A0', 'Z_A1', 'Z_A2', 'Z_A3',
'Z_A4', 'Z_A5', 'Z_A6', 'Z_A7', 'Z_A8', 'Z_A9', 'Z_A10', 'Z_A11',
'Z_A12', 'Z_A13', 'Z_A14', 'Z_A15', 'Z_A16'])
Intensity measure: Peak heights.
Replicated spectra: Yes.
All spectra replicated: No.
Replicated spectra: ['Z_A1', 'Z_A15']
Standard deviation: 1900.52054868
Variance averaging over all spectra.
Standard deviation for all spins: 5386.8126508475143
*************************
The difference is:
Standard deviation for all spins: 2562.7669744222535
or
Standard deviation for all spins: 5386.8126508475143
_______________________________________________________
Reply to this item at:
<http://gna.org/bugs/?21954>
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[bug #21954] Order of spectrum.error_analysis is important.