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SVN archive Commit Log


Commit Date  
[r11164] by bugman

Fix for the _update_model() method for handling missing RDC and PCS data.

The alignment tensor initialisation order was being mixed up!

2010-04-28 15:04:06 Tree
[r11163] by bugman

Huge bug fix for the 'population' N-state model.

The probabilities of each state was being set to that of the last state. This is fatal for this
model. Earlier code did not have this problem, but it is unknown when this bug was introduced.

2010-04-28 14:35:26 Tree
[r11162] by bugman

The weights of each state are now set to equal probability prior to the 'population' opt.

This is in the 'population' N-state model system test script.

2010-04-28 09:26:03 Tree
[r11161] by bugman

Added the pymol_macro method to the specific object API.

2010-04-27 18:11:41 Tree
[r11160] by bugman

Removed the calls to rdc.display() and pcs.display().

These were rightfully failing for the empty data lists, so should not be tested.

2010-04-27 16:57:55 Tree
[r11159] by bugman

Modified the RDC and PCS read() function to not add align_id to the cdp structures if no data is present.

2010-04-27 16:51:21 Tree
[r11158] by bugman

Created a system test for the 'population' N-state model with missing data.

This should thoroughly test out this model! First the 'fixed' model is optimised, and then the
'population' model optimised from that starting point. This is to keep the test fast.

2010-04-27 16:39:26 Tree
[r11157] by bugman

Implemented dfunc_tensor_opt() and d2func_tensor_opt() allowing all optimisation algorithms to be used.

The 'fixed' N-state model can now be optimised using Newton optimisation. On my machine, the
performance vs. Nelder-Mead simplex for ~20 states is a drop from ~1 hour to less than one minute!

2010-04-27 16:15:55 Tree
[r11156] by bugman

Forked the test_lactose_n_state() system test for both the 'population' and 'fixed' models.

The 2 new system tests are test_lactose_n_state_fixed() and test_lactose_n_state_population().

2010-04-27 16:03:40 Tree
[r11155] by bugman

Fixed the Q-factor calculating functions to handle missing RDC or PCS lists.

2010-04-27 15:59:14 Tree
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