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SVN archive Commit Log


Commit Date  
[r14882] by bugman

Fix for the frame_order.cone_pdb user function.

The create_cone_pdb was referencing a non-existent variable!

2011-10-21 09:12:39 Tree
[r14881] by bugman

Fix for the set up of Monte Carlo data for fixed alignment tensors in the N-state model.

The _minimise_setup_fixed_tensors() method has been fixed to return the actual tensor rather than
simulation for the fixed tensors, as there is no simulation tensor in that case.

2011-10-18 13:46:27 Tree
[r14880] by bugman

The N-state model Monte Carlo simulations can now handle fixed alignment tensors.

2011-10-18 09:09:31 Tree
[r14879] by bugman

Created the alignment tensor module return_tensor() function for returning tensors.

This takes fixed tensors into account, skipping them if the skip_fixed flag is set.

2011-10-18 08:47:58 Tree
[r14878] by bugman

Created the alignment tensor module num_tensors() method for counting tensors.

This excludes fixed tensors by default.

2011-10-18 08:39:11 Tree
[r14877] by bugman

The rdc and pcs display and write user functions now output mol, res, and spin name and num cols.

Instead of the spin ID column, these user functions now output the molecule name, residue name,
residue number, spin name and spin number columns. This is better to read back into relax as info
such as the spin number can be ignored to allow different PDB files to be used.

2011-10-18 07:13:22 Tree
[r14876] by bugman

Bug fix for the relax_io.read_spin_data() function for spin IDs.

Spin IDs can now be handled if they are the first column in the data file!

2011-10-18 06:51:59 Tree
[r14875] by bugman

Created a system test with RDC data for loading RDCs from a file with spin ID strings at the start.

2011-10-17 16:31:38 Tree
[r14874] by bugman

Updated the RDC and PCS display and write user function backends for the new bc flag.

This allows access to the back-calculated rather than measured data.

2011-10-17 12:09:51 Tree
[r14873] by bugman

Added the bc flag to the RDC and PCS display and write user function front-ends.

This This will allow the back-calculated data to be displayed or written rather than the measured
values.

2011-10-17 11:59:57 Tree
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