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SVN archive Commit Log


Commit Date  
[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
[r21407] by bugman

The rdc.read user function will now skip all lines of the RDC file starting with '#'.

To include molecule identifiers at the start of the line will now require quotation marks.

2013-11-12 15:47:16 Tree
[r21406] by bugman

Updated some ShereKhan language details in the dispersion software comparison table of the manual.

2013-11-08 10:35:34 Tree
[r21405] by bugman

Added the TAP03 model to the dispersion chapter of the user manual.

2013-11-08 10:09:31 Tree
[r21404] by bugman

The Arrhenius analysis is also performed by cpmg_fit.

This is for the dispersion software comparison table in the manual.

2013-11-08 08:35:57 Tree
[r21403] by bugman

Updated the dispersion software comparison table for the optimisation in GUARDD.

I have added the 'MATLAB interior-point black magic' algorithm as MATLAB is not kind enough to
explain what algorithm it is really using.

2013-11-08 08:32:02 Tree
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