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Commit Date  
[r27858] by bugman

Removed some accidentally committed debugging printouts.

2015-06-24 12:51:11 Tree
[r27857] by bugman

Added simulation support for the RDC and PCS Q factors in the N-state model analysis.

This is for both Monte Carlo and Bootstrap simulation. The simulation RDC and PCS values, as well
as the simulation back calculated values are now stored via the minimise_bc_data() function of
specific_analyses.n_state_model.optimisation in the respective spin or interatomic data containers.
The analysis specific API methods now send the sim_index value into minimise_bc_data(), as well as
the pipe_control.rdc.q_factors() and pipe_control.pcs.q_factors() functions.

2015-06-24 12:39:42 Tree
[r27856] by bugman

Added Monte Carlo and Bootstrap simulation support for the RDC and PCS Q factor calculations.

The pipe_control.rdc.q_factors() and pipe_control.pcs.q_factors() functions have been modified to
support Monte Carlo and Bootstrap simulations. The sim_index argument has been added to allow the Q
factor for the given simulation number to be calculated. All of the Q factor data structures in the
base data pipe now have *_sim equivalents for permanently storing the simulation values. For the
simulation values, all the warnings have been silenced.

2015-06-24 12:35:32 Tree
[r27855] by bugman

Added a missing call to monte_carlo.initial_values in the N_state_model.test_absolute_T system test.

This fixes the commit of r27854, showing that there is not a problem with the Monte Carlo simulations.

2015-06-23 16:26:18 Tree
[r27854] by bugman

Added Monte Carlo simulations to the N_state_model.test_absolute_T system test.

This is to demonstrate a failure of the simulations in certain N-state model setups.

2015-06-23 16:14:57 Tree
[r27853] by bugman

Added 'NMR dynamics' as a meta keyword for all of http://www.nmr-relax.com/ .

2015-06-18 10:42:35 Tree
[r27852] by tlinnet

Added sample data and analysis script, that will eventually show that there is not much differentce in the sample statistics used for comparing the output of two
very similar datasets.

This is a multiple comparison test with many t tests at once, where the familywise error is controlled by the Holm method.
Even if the values are very equal, and within the standard deviation, this procedure will reject up to 20% of the null hypothesis.

This is not deemed as a suitable method.

Bug #23644 /https://gna.org/bugs/?23644): monte_carlo.error_analysis() does not update the mean value/expectation value from simulations.

2015-06-15 21:12:52 Tree
[r27851] by bugman

Fixes for broken links to my PhD thesis.

2015-06-15 13:46:13 Tree
[r27850] by tlinnet

Fix committed, where an empty spin placeholder has the select flag set to False.

Bug #23642 (https://gna.org/bugs/index.php?23642): When deleting all spins for a residue, an empty placeholder is where select=True

2015-06-13 12:08:44 Tree
[r27849] by tlinnet

Added unittest that shows the trickers the bug.

Test added in test_delete_spin_all, and can be accessed with: relax -u _pipe_control.test_spin.

Bug #23642 (https://gna.org/bugs/index.php?23642): When deleting all spins for a residue, an empty placeholder is where select=True

2015-06-13 12:00:39 Tree
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