Hi Troels,
Could you rename spin.sos to spin.sse? This is the acronym used in
the field and by other software - the sum of squared errors
(https://en.wikipedia.org/wiki/Residual_sum_of_squares,
http://www.palmer.hs.columbia.edu/software/modelfree_manual.pdf). If
the individual SSE elements are divided by the experimental error
sigma_i, then this is the chi2 value. The SSE and chi2 statistics are
related, and are identical in the case of unit errors. Other
acronyms, much less used in the NMR field, are SSR or RSS. I don't
think I've ever encountered SOS before, outside of emergencies
(https://en.wikipedia.org/wiki/SOS).
Cheers,
Edward
On 16 January 2015 at 23:19, <tlinnet@xxxxxxxxxxxxx> wrote:
Author: tlinnet
Date: Fri Jan 16 23:19:50 2015
New Revision: 27203
URL: http://svn.gna.org/viewcvs/relax?rev=27203&view=rev
Log:
Implemented storing of sum of squares and the standard deviation of these
for relaxation dispersion, when doing a point calculation.
Task #7882 (https://gna.org/task/?7882): Implement Monte-Carlo simulation,
where errors are generated with width of standard deviation or residuals.
Modified:
trunk/specific_analyses/relax_disp/optimisation.py
Modified: trunk/specific_analyses/relax_disp/optimisation.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/optimisation.py?rev=27203&r1=27202&r2=27203&view=diff
==============================================================================
--- trunk/specific_analyses/relax_disp/optimisation.py (original)
+++ trunk/specific_analyses/relax_disp/optimisation.py Fri Jan 16
23:19:50 2015
@@ -119,7 +119,7 @@
@type spin_lock_nu1: list of lists of numpy rank-1 float arrays
@keyword relax_times_new: The interpolated experiment specific
fixed time period for relaxation (in seconds). The dimensions are {Ei,
Mi, Oi, Di, Ti}.
@type relax_times_new: rank-4 list of floats
- @keyword store_chi2: A flag which if True will cause the spin
specific chi-squared value to be stored in the spin container.
+ @keyword store_chi2: A flag which if True will cause the spin
specific chi-squared value to be stored in the spin container together
with the sum of squares of the residuals and the standard deviation of the
sum of squares of the residuals.
@type store_chi2: bool
@return: The back-calculated R2eff/R1rho value for
the given spin.
@rtype: numpy rank-1 float array
@@ -215,10 +215,15 @@
# Make a single function call. This will cause back calculation and
the data will be stored in the class instance.
chi2 = model.func(param_vector)
- # Store the chi-squared value.
+ # Get the sum of squares 'sos' of the residuals between the fitted
values and the measured values. Get the std deviation of these, std_sos.
+ sos, sos_std = model.get_sum_of_squares()
+
+ # Store the chi-squared value, sums of squares of residual and the
standard deviation of sums of squares of residual.
if store_chi2:
for spin in spins:
spin.chi2 = chi2
+ spin.sos = sos
+ spin.sos_std = sos_std
# Return the structure.
return model.get_back_calc()
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Re: r27203 - /trunk/specific_analyses/relax_disp/optimisation.py