Author: bugman
Date: Wed Sep 3 19:39:53 2014
New Revision: 25599
URL: http://svn.gna.org/viewcvs/relax?rev=25599&view=rev
Log:
Editing of the relax 3.3.0 'Features' section in the CHANGES file.
Modified:
tags/3.3.0/docs/CHANGES
Modified: tags/3.3.0/docs/CHANGES
URL:
http://svn.gna.org/viewcvs/relax/tags/3.3.0/docs/CHANGES?rev=25599&r1=25598&r2=25599&view=diff
==============================================================================
--- tags/3.3.0/docs/CHANGES (original)
+++ tags/3.3.0/docs/CHANGES Wed Sep 3 19:39:53 2014
@@ -5,8 +5,8 @@
Features:
* Huge speed ups for all of the relaxation dispersion models ranging
from 1.366x to 164.180x times faster. The speed ups for the clustered spin
analysis are far greater than for the single spin analysis.
* Implementation of a zooming grid search algorithm for optimisation
in all analyses. This includes the addition of the minimise.grid_zoom user
function to set the zoom level. The grid width will be divided by
2**zoom_level and centred at the current parameter values. If the new grid is
outside of the bounds of the original grid, the entire grid will be translated
so that it lies entirely within the original.
- * Increased the amount of user feedback for the minimise.grid_search
user function. Now a comment for each parameter is included in the printed
grid search setup table. This includes if the lower or upper bounds, or both,
have been supplied by the user and if a preset value has been used instead.
- * Better support for R1rho 2D graph plotting in the
relax_disp.plot_disp_curves user function as the X-axis can now be the nu1
value, the effective field omega_eff, or the rotating frame title angle. And
the plots are interpolation over the spin-lock offset.
+ * Increased the amount of user feedback for the minimise.grid_search
user function. Now a comment for each parameter is included in the printed
grid search setup table. This includes if the lower or upper bounds, or both,
have been supplied and if a preset value has been used instead.
+ * Improved support for R1rho 2D graph plotting in the
relax_disp.plot_disp_curves user function as the X-axis can now be the nu1
value, the effective field omega_eff, or the rotating frame title angle. And
the plots are interpolation over the spin-lock offset.
* Ability to optimise the R1 relaxation rate parameter in the
off-resonance relaxation dispersion models.
* Creation of the relax_disp.r1_fit user function for activating and
deactivating R1 fitting in the dispersion analysis.
* Better tab completion support in the prompt UI for Mac OS X users.
For some Python versions, the Mac supplied libedit library is used rather than
GNU readline. But this library uses a completely different language and hence
tab completion was non-functional on these systems. The library difference is
now detected and the correct language sent into libedit to activate tab
completion.
@@ -15,11 +15,11 @@
* Expanded model nesting capabilities in the relaxation dispersion
auto-analysis to speed up the protocol.
* The spin-lock offset is now included in the spectra list GUI element
for the relaxation dispersion analysis.
* Creation of the relax_disp.r2eff_estimate user function for the fast
estimation of R2eff/R1rho values and errors when full exponential curves have
been collected. This experiment feature uses linearisation to estimate the
R2eff and I0 parameters and the covariance matrix to estimate parameter errors.
- * Gradients and Hessians are implemented for the exponential
curve-fitting, hence all optimisation algorithms and constraint algorithms are
now available for this analysis type. Using Newton optimisation instead of
Nelder-Mead Simplex can save over an order of magnitude in computation time.
+ * Gradients and Hessians are implemented for the exponential
curve-fitting, hence all optimisation algorithms and constraint algorithms are
now available for this analysis type. Using Newton optimisation instead of
Nelder-Mead Simplex can save over an order of magnitude in computation time.
This is also available in the relaxation dispersion analysis.
* The minimisation statistics are now being reset for all analysis
types. The minimise.calculate, minimise.grid_search, and minimise.execute user
functions now all reset the minimisation statistics for either the model or the
Monte Carlo simulations prior to performing any optimisation. This is required
for both parallelised grid searches and repetitive optimisation schemes to
allow the result to overwrite an old result in all situations, as sometimes the
original chi-squared value is lower and the new result hence is rejected.
* Large expansion of the periodic table information in the relax
library to include all elements, the IUPAC 2011 standard atomic weights for all
elements, mass numbers and atomic masses for all stable isotopes, and
gyromagnetic ratios.
* Significant improvements to the structure centre of mass
calculations by using the new periodic table information - all elements are now
supported and exact masses are now used.
- * Added a button for the spectrum.error_analysis user function to the
spectra list GUI element. This is placed after the 'Add' and 'Delete' buttons
and is used in the NOE, R1 and R2 curve-fitting and relaxation dispersion
analyses.
+ * Added a button to the spectra list GUI element for the
spectrum.error_analysis user function. This is placed after the 'Add' and
'Delete' buttons and is used in the NOE, R1 and R2 curve-fitting and relaxation
dispersion analyses.
Changes:
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