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SVN archive Commit Log


Commit Date  
[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'
is now the interatomic distance variable 'r'. All spin containers and interatomic data containers
are being checked.

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Deletion of the structure.vectors user function as it has been superseded by dipole_pair.unit_vectors.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