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Commit Date  
[r25927] by bugman

Updated the frame order auto-analysis to call the new frame_order.simulate user function.

Although not implemented yet, this allows the user function to create the simulation PDB file in the
future.

2014-09-19 16:29:51 Tree
[r25926] by bugman

Spun out part of the frame_order.pdb_model user function into the new frame_order.simulate.

The new user function arguments required for properly creating the pseudo-Brownian dynamics
simulation would have made the frame_order.pdb_model user function too complicated. Therefore this
part has been spun out into the new frame_order.simulate user function. The frame_order.simulate
frontend fully describes the algorithm that will be used to simulate the dynamic content of the PCS
and RDC data, and warns that not all modes of motion are visible and present.

2014-09-19 16:26:26 Tree
[r25925] by bugman

Decreased the accuracy of a check in the Relax_disp.test_estimate_r2eff_err_auto system test.

This is to allow the test to pass on my Windows 7 VM.

2014-09-19 15:38:48 Tree
[r25924] by bugman

Changed the missing package/module/software table in the test suite.

This is to allow all names to fit and to update the column titles for software packages.

2014-09-19 15:24:51 Tree
[r25923] by tlinnet

Implemented correlation plot of minimisation values.

Task #7826 (https://gna.org/task/index.php?7826): Write an python class for the repeated analysis of dispersion data.

2014-09-19 11:33:18 Tree
[r25922] by bugman

Improvements for the printout from the update_model() frame order function.

A list of updated parameters is now created and everything is printed on a single line at the end.
The printout is therefore much more compact.

2014-09-19 10:18:57 Tree
[r25921] by bugman

Change to the position averaging warning in the minimise_setup_atomic_pos() frame order function.

2014-09-19 10:08:36 Tree
[r25920] by bugman

Fix for the previous commit - a bracket was missing preventing relax from starting.

2014-09-19 10:06:32 Tree
[r25919] by bugman

Improvements for the frame order overfit_deselect() API method.

Three changes have been made: The print statements have been converted to RelaxWarnings; the spin
IDs or spin ID pairs are now stored in a list and one RelaxWarning for the missing PCS data and one
for the missing RDC data is now given; and the verbose flag is now used to determine if a
RelaxWarning will be given.

2014-09-19 10:04:28 Tree
[r25918] by bugman

The frame order minimise_setup_atomic_pos() function now accepts the verbosity argument.

This is used to silence the warnings in user functions such as frame_order.sobol_setup.

2014-09-19 09:55:07 Tree
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