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Commit Date  
[r21417] by bugman

Added proper pseudo-atom support for the RDCs in the N-state model analysis.

This involves a number of changes. The pseudo-atom specific functions ave_rdc_tensor_pseudoatom()
and ave_rdc_tensor_pseudoatom_dDij_dAmn() have been added to the lib.alignment.rdc module. These
simply average the values from the equivalent non-pseudo-atom functions. The return_rdc_data()
function in the specific_analyses.n_state_model.data module has been modified to assemble the RDC
constants and unit vectors for all members of the pseudo-atom and add these to the returned
structures, as well as a new list of flags specifying if the interatom pair contains pseudo-atoms.
The N-state model target function and gradient have been updated to send the pseudo-atom data to the
new lib.alignment.rdc module functions.

2013-11-13 13:05:03 Tree
[r21416] by bugman

Added the return_id argument to the pipe_control.mol_res_spin.pseudoatom_loop() function.

This will then yield both the spin container and spin ID string. This mimics the spin_loop()
function.

2013-11-13 10:12:12 Tree
[r21415] by bugman

Modifications for the pyrotartaric anhydride system test script.

The grid search now is much quicker, and the RDC correlation plots are now sent to DEVNULL.

2013-11-13 10:09:09 Tree
[r21414] by bugman

Added all of the pyrotartaric anhydride RDC generation scripts and files.

This is simply for reference and reproducibility.

2013-11-13 10:06:59 Tree
[r21413] by bugman

Created two new system tests based on the new pyrotarctic anhydride long range (1J, 2J & 3J) RDC data.

The first (N_state_model.test_pyrotartaric_anhydride_rdcs) optimises an alignment tensor using long
range signed RDC data. The second (N_state_model.test_pyrotartaric_anhydride_absT) optimises an
alignment tensor using long range absolute T (J+D) data. Both test long range data together with
methyl group pseudo-atom data.

2013-11-13 09:47:37 Tree
[r21412] by bugman

Renamed the propylene carbonate files to the correct name of pyrotartaric anhydride.

2013-11-13 09:04:28 Tree
[r21411] by bugman

Added a PDB file and RDC values (and absolute J+D and J) for propylene carbonate.

This will be used for testing of pseudo-atoms in the N-state model analysis.

2013-11-13 08:57:41 Tree
[r21410] by bugman

Created the pipe_control.mol_res_spin.pseudoatom_loop() function.

This is used to loop over the spin containers corresponding to a given pseudo-atom.

2013-11-12 18:54:20 Tree
[r21409] by bugman

Created the pipe_control.mol_res_spin.is_pseudoatom() function to simplify pseudo-atom handling.

2013-11-12 18:45:04 Tree
[r21408] by bugman

Shifted the RDC and PCS assembly methods from the main class to the data module for the N-state analysis.

2013-11-12 18:35:23 Tree
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