Commit | Date | |
---|---|---|
[r16951]
by
bugman
Started to convert the model-free analysis code to the new interatomic data container design. |
2012-06-19 09:49:07 | Tree |
[r16950]
by
bugman
Expanded the return_interatom() function to handle a single spin ID. This function now returns a list of matching interatomic data containers. |
2012-06-19 09:38:32 | Tree |
[r16949]
by
bugman
Modified the check_args() method of the dauvergne_protocol model-free auto-analysis for the new data. The heteronuc_type and proton_type are now in the spin's isotope variable, and the bond length 'r' |
2012-06-19 09:24:39 | Tree |
[r16948]
by
bugman
Expanded the RelaxNoValueError to handle one or two spin IDs as arguments. This is to better identify which spins or interatomic data containers are deficient. |
2012-06-19 09:22:16 | Tree |
[r16947]
by
bugman
Changed the dauvergne_protocol.py system test script value.set calls with spin.isotope. The nuclear isotope is now defined via spin.isotope. |
2012-06-19 09:10:47 | Tree |
[r16946]
by
bugman
Eliminated a number of the specific API parameters relating to dipole-dipole interactions. These are now provided by the spin.isotope user function and the dipole_pair user functions. The |
2012-06-19 09:01:47 | Tree |
[r16945]
by
bugman
Created the spin.isotope user function. This is designed to be a permanent replacement for the specific analysis API 'heteronuc_type' and |
2012-06-19 08:54:07 | Tree |
2012-06-19 08:49:24 | Tree | |
2012-06-19 08:48:23 | Tree | |
[r16942]
by
bugman
Deletion of the structure.vectors user function as it has been superseded by dipole_pair.unit_vectors. Only the user function definition has deleted - the backend code will remain so that it can be used |
2012-06-19 08:03:29 | Tree |