relax SVN archive

Merged revisions 27159-27165 via svnmerge from
svn+ssh://tlinnet@.../svn/relax/trunk

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r27159 | tlinnet | 2015-01-14 14:45:17 +0100 (Wed, 14 Jan 2015) | 3 lines

Added save state for test of bug 23186.

Bug #23186 (https://gna.org/bugs/index.php?23186): Error calculation of individual parameter "dw" from Monte-Carlo, is based on first spin.
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r27160 | tlinnet | 2015-01-14 14:45:20 +0100 (Wed, 14 Jan 2015) | 3 lines

Added systemtest "Relax_disp.test_bug_23186_cluster_error_calc_dw", which shows the failure of monte carlo simulations error calculations.

Bug #23186 (https://gna.org/bugs/index.php?23186): Error calculation of individual parameter "dw" from Monte-Carlo, is based on first spin.
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r27161 | tlinnet | 2015-01-14 14:55:37 +0100 (Wed, 14 Jan 2015) | 3 lines

Added additional test for r2a parameter.

Bug #23186 (https://gna.org/bugs/index.php?23186): Error calculation of individual parameter "dw" from Monte-Carlo, is based on first spin.
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r27162 | tlinnet | 2015-01-14 15:20:02 +0100 (Wed, 14 Jan 2015) | 5 lines

Attempt to implement GUI test: --gui-tests General.test_bug_23187_residue_delete_gui

This will NOT catch the error.

bug #23187: (https://gna.org/bugs/index.php?23187): Deleting residue in GUI, and then open spin viewer crashes relax.
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r27163 | tlinnet | 2015-01-14 15:25:07 +0100 (Wed, 14 Jan 2015) | 3 lines

Added test for spin independet error of k_AB.

Bug #23186 (https://gna.org/bugs/index.php?23186): Error calculation of individual parameter "dw" from Monte-Carlo, is based on first spin.
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r27164 | bugman | 2015-01-14 15:35:01 +0100 (Wed, 14 Jan 2015) | 8 lines

Fix for the showing of the spin viewer window in the GUI tests.

The show_tree() method of the main GUI window class was not calling the custom
self.spin_viewer.Show() method, as required to set up the observer objects required to keep the spin
viewer window updated. The value of status.show_gui was blocking this. Instead the show argument
of this Show() method is being set to status.show_gui to allow the method to always be executed.
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r27165 | tlinnet | 2015-01-14 16:10:03 +0100 (Wed, 14 Jan 2015) | 3 lines

Fix in dispersion API, to set error value for clustered values.

Bug #23186 (https://gna.org/bugs/index.php?23186): Error calculation of individual parameter "dw" from Monte-Carlo, is based on first spin.
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Fix in dispersion API, to set error value for clustered values.

Bug #23186 (https://gna.org/bugs/index.php?23186): Error calculation of individual parameter "dw" from Monte-Carlo, is based on first spin.

Fix for the showing of the spin viewer window in the GUI tests.

The show_tree() method of the main GUI window class was not calling the custom
self.spin_viewer.Show() method, as required to set up the observer objects required to keep the spin
viewer window updated. The value of status.show_gui was blocking this. Instead the show argument
of this Show() method is being set to status.show_gui to allow the method to always be executed.

Added test for spin independet error of k_AB.

Bug #23186 (https://gna.org/bugs/index.php?23186): Error calculation of individual parameter "dw" from Monte-Carlo, is based on first spin.

Attempt to implement GUI test: --gui-tests General.test_bug_23187_residue_delete_gui

This will NOT catch the error.

bug #23187: (https://gna.org/bugs/index.php?23187): Deleting residue in GUI, and then open spin viewer crashes relax.

Added additional test for r2a parameter.

Bug #23186 (https://gna.org/bugs/index.php?23186): Error calculation of individual parameter "dw" from Monte-Carlo, is based on first spin.

Added systemtest "Relax_disp.test_bug_23186_cluster_error_calc_dw", which shows the failure of monte carlo simulations error calculations.

Bug #23186 (https://gna.org/bugs/index.php?23186): Error calculation of individual parameter "dw" from Monte-Carlo, is based on first spin.

Added save state for test of bug 23186.

Bug #23186 (https://gna.org/bugs/index.php?23186): Error calculation of individual parameter "dw" from Monte-Carlo, is based on first spin.

Merged revisions 27155 via svnmerge from
svn+ssh://tlinnet@.../svn/relax/trunk

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r27155 | tlinnet | 2015-01-07 20:25:09 +0100 (Wed, 07 Jan 2015) | 15 lines

Implemented ordinary_least_squares function the repeated auto-analysis.

Inspection of statistics books, shows that several authors does not recommend using regression through the origin (RTO).

From Joseph G. Eisenhauer: Regression through the Origin
- RTO residuals will usually have a nonzero mean, because forcing the regression line through the origin is generally inconsistent with the best fit.
- R Square measures (for RTO) the proportion of the variability in the dependent variable "about the origin" explained by regression.
This CANNOT be compared to R Square for models which include an intercept.

From "EXPERIMENTAL DESIGN AND DATA ANALYSIS FOR BIOLOGISTS", G. P. QUINN, MICHAEL J. KEOUGH
- minimum observed xi rarely extends to zero, and forcing our regression line through the origin not only involves extrapolating the regression line
outside our data range but also assuming the relationship is linear outside this range (Cade & Terrell 1997, Neter et al. 1996).
- We recommend that it is better to have a model that fits the observed data well than one that goes through the origin but provides a worse fit to the observed data.
- residuals from the no-intercept model no longer sum to zero.
- usual partition of SSTotal into SSRegression and SSResidual doesn’t work.
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Link fix for the http://www.nmr-relax.com/search.html webpage.

The link to the HTML version of the relax manual at http://www.nmr-relax.com/manual/ was incorrectly
spelt.