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SVN archive Commit Log


Commit Date  
[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
eliminated parameters are:
'r' - replaced by dipole_pair.set_dist or dipole_pair.read_dist,
'xh_vect' - replaced by dipole_pair.unit_vectors,
'heteronuc_type' - replaced by spin.isotope,
'proton_type' - replaced by spin.isotope,
'attached_proton' - replaced by dipole_pair.define.

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
'proton_type' parameters.

2012-06-19 08:54:07 Tree
[r16944] by bugman

Added the nuclear symbol as a wizard graphic.

2012-06-19 08:49:24 Tree
[r16943] by bugman

Added a set of icons for nuclear or isotope related usage.

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Deletion of the structure.vectors user function as it has been superseded by dipole_pair.unit_vectors.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
internally.

2012-06-19 08:03:29 Tree
[r16941] by bugman

Implemented the dipole_pair.unit_vectors user function backend.

This code originates from the generic_fns.structure.main.vectors() function (the structure.vectors
user function backend). The dipole_pair.unit_vectors user function is designed to replace
structure.vectors.

2012-06-18 18:34:12 Tree
[r16940] by bugman

Fixed the call to dipole_pair.unit_vectors in the dauvergne_protocol.py system test script.

2012-06-18 16:21:06 Tree
[r16939] by bugman

Refinement of the dipole_pair user function definitions.

2012-06-18 16:19:51 Tree
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