Hi Troels,
From memory, this was only done if the error analysis had not already
been performed by the user. This is just in case they have a
complicated case and have performed a custom analysis. Has this been
preserved? Or am I imagining something which should be in the
auto-analysis. No, it was this code:
# Check if intensity errors have already been calculated by the user.
precalc = True
for spin in spin_loop(skip_desel=True):
# No structure.
if not hasattr(spin, 'peak_intensity_err'):
precalc = False
break
# Determine if a spectrum ID is missing from the list.
for id in cdp.spectrum_ids:
if id not in spin.peak_intensity_err:
precalc = False
break
That prevented the error analysis from being performed. This has now
been shifted into the new spectrum.error_analysis_per_field user
function. I think this is a mistake, as this check only belongs to
the auto-analysis where we need to determine if the user has done this
themselves, i.e. this is just a fallback for the user not doing this
themselves. The change will have the nasty side effect of blocking a
user from reperforming the error analysis. This will be bad if a user
that makes a mistake - which often happens - and then tries to
correct that mistake as they will be permanently blocked from doing
so. I strongly suggest shifting this back to the auto-analysis.
Cheers,
Edward
On 5 December 2014 at 18:18, <tlinnet@xxxxxxxxxxxxx> wrote:
Author: tlinnet
Date: Fri Dec 5 18:18:56 2014
New Revision: 26968
URL: http://svn.gna.org/viewcvs/relax?rev=26968&view=rev
Log:
In the auto_analysis.relax_disp(), used the new userfunction
spectrum.error_analysis_per_field() to calculate the peak intensity errors.
Modified:
trunk/auto_analyses/relax_disp.py
Modified: trunk/auto_analyses/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/auto_analyses/relax_disp.py?rev=26968&r1=26967&r2=26968&view=diff
==============================================================================
--- trunk/auto_analyses/relax_disp.py (original)
+++ trunk/auto_analyses/relax_disp.py Fri Dec 5 18:18:56 2014
@@ -38,7 +38,6 @@
from lib.warnings import RelaxWarning
from pipe_control.mol_res_spin import return_spin, spin_loop
from pipe_control.pipes import has_pipe
-from pipe_control.spectrum import error_analysis_per_field
from prompt.interpreter import Interpreter
from specific_analyses.relax_disp.data import has_exponential_exp_type,
has_cpmg_exp_type, has_fixed_time_exp_type, has_r1rho_exp_type,
is_r1_optimised
from specific_analyses.relax_disp.data import INTERPOLATE_DISP,
INTERPOLATE_OFFSET, X_AXIS_DISP, X_AXIS_W_EFF, X_AXIS_THETA,
Y_AXIS_R2_R1RHO, Y_AXIS_R2_EFF
@@ -525,7 +524,7 @@
# Peak intensity error analysis.
if MODEL_R2EFF in self.models:
- error_analysis_per_field()
+ self.interpreter.spectrum.error_analysis_per_field()
# R1 parameter fitting.
if self.r1_fit:
_______________________________________________
relax (http://www.nmr-relax.com)
This is the relax-commits mailing list
relax-commits@xxxxxxx
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
Re: r26968 - /trunk/auto_analyses/relax_disp.py