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SVN archive Commit Log


Commit Date  
[r17020] by bugman

Removed a hack from the generic_fns.relax_data.pack_data() function for the BMRB support.

This calls the generic_fns.bmrb.generate_sequence() function! As non-BMRB code paths access the
pack_data() function, this is a nasty hack which would have caused problems in the future.

2012-06-21 20:18:14 Tree
[r17019] by bugman

Removal of a hack from the generic_fns.bmrb.generate_sequence() function.

This hack was for naming unnamed spins. But this is not needed as the
generic_fns.mol_res_spin.create_spin() function already does this but with many more safety checks.

2012-06-21 20:05:06 Tree
[r17018] by bugman

Fix for reading of BMRB CSA saveframe data - spin IDs generated from the data now have molecule info.

This is problematic only in certain edge cases, for example a multi-molecule entry.

2012-06-21 19:49:43 Tree
[r17017] by bugman

The spin ID lookup table has been made private so that it is not included in the save files.

2012-06-21 08:36:48 Tree
[r17016] by bugman

Many fixes for the model-free system tests and related data.

Now all model-free tests pass under the new interatomic data design.

2012-06-21 08:22:21 Tree
[r17015] by bugman

The model-free data_init() method now sets boolean parameters to the default of False.

This excludes the selection flag which is set to True. The data_init() method no longer uses the
data_names() API method but the self.PARAMS.loop() method for returning the parameter names.

2012-06-21 08:20:37 Tree
[r17014] by bugman

Improvements for the reading of old 1.2 relax results files for the attached proton spin containers.

2012-06-21 08:18:44 Tree
[r17013] by bugman

Improvements and fixes for the generic_fns.relax_data.pack_data() function.

This affects all the relaxation data reading user functions.

2012-06-21 08:17:56 Tree
[r17012] by bugman

The structure.get_pos user function now prints out all data and fails if nothing was extracted.

This is to prevent the user from going too far without realising that something is wrong.

2012-06-21 08:13:22 Tree
[r17011] by bugman

Bug fix for the return_spin_from_selection() function for the 'multi' flag.

This function needs to handle the case of no spins matching the selection!

2012-06-21 08:11:13 Tree
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