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SVN archive Commit Log


Commit Date  
[r27737] by bugman

Created the Rdc.test_rdc_copy_back_calc system test.

This will be used to implement the back_calc Boolean argument for the rdc.copy user function to
allow not only measured, but also back-calculated RDC values to be copied.

2015-03-03 12:51:18 Tree
[r27736] by bugman

Modified the rdc.copy user function to printout all copied RDC values and errors.

2015-03-03 12:43:44 Tree
[r27735] by bugman

Expanded the functionality of the rdc.copy user function.

The user function will now operate on two data pipes with different spin sequences. If the
interatomic data container is missing from the target data pipe, a warning is given. And if the
interatomic data container is not present in the source data pipe, nothing will be copied.

2015-03-02 17:22:18 Tree
[r27734] by bugman

Some more modifications for the Rdc.test_rdc_copy_different_spins system test.

One of the interatomic data containers does not have RDC data, as it is not present in the original
data pipe, hence this is checked for. And the printouts have more formatting.

2015-03-02 17:19:26 Tree
[r27733] by bugman

Big bug fix for the pipe_control.interatomic.interatomic_loop() function.

This was identified in the Rdc.test_rdc_copy_different_spins system test. The problem was that the
pipe argument was being ignored when looking up the spin containers. Hence if the pipe being worked
on was not the current data pipe, and the spin sequences were not identical, the function would
fail. This mainly affects the rdc.copy user function.

2015-03-02 17:13:09 Tree
[r27732] by bugman

Expansion of the Rdc.test_rdc_copy_different_spins system test.

The interatomic data containers are now defined via the interatom.define user function, which
requires the spin.element user function to set up the element information. A printout has also been
added to demonstrate a failure in the pipe_control.interatomic.interatomic_loop() function in
handling the correct data pipe.

2015-03-02 17:09:12 Tree
[r27731] by bugman

Another small fix for the new Rdc.test_rdc_copy_different_spins system test.

The rdc.copy user function requires the pipe_to argument to be supplied in this case.

2015-03-02 16:27:21 Tree
[r27730] by bugman

Some more fixes for the Rdc.test_rdc_copy_different_spins system test.

The residue.delete and not spin.delete user function is required to delete the sequence data.

2015-03-02 16:24:08 Tree
[r27729] by bugman

Copyright update.

2015-03-02 16:21:19 Tree
[r27728] by bugman

Added a printout to the sequence.attach_protons user function listing all the newly created spins.

2015-03-02 16:21:04 Tree
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