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Relax 4.1.0

2 bytes added, 14:58, 20 February 2019
m
Link fix.
* Conversion of all return_spin() calls with interatom spin IDs to use the spin_hash argument instead. This should slightly speed up the spin lookups.
* Improved the formatting of the interatomic data container list to help with debugging. The data is now presented with the format_table() function of the lib.text.table module.
* Data container hash cross-reference recreation. This is used by the [http://www.nmr-relax.com/manual/model_selection.html model_selection], [http://www.nmr-relax.com/manual/pipe_copy.html pipe.copy], [http://www.nmr-relax.com/manual/result_readresults_read.html resultresults.read] and [http://www.nmr-relax.com/manual/state_read.html state.read] user functions. The cross referencing recreation is for both spin containers and interatomic data containers. The old pipe_control.mol_res_spin.metadata_update() and new pipe_control.interatomic.metadata_update() functions are called after the loading a results or state file, or a data pipe copy, so that the data structures properly cross-reference each other's hashes.
* Huge speed up of the interatomic data container handling. The pipe_control.interatomic.create_interatom(), return_interatom(), and return_interatom_list() functions now operate with the unique spin hashes rather than spin IDs. This avoids the expensive calls to the now deleted pipe_control.interatomic.id_match() function.
* Fixes for the copying of spin or interatomic data containers. The data_store.prototype methods Prototype.__clone__() and Prototype.__deepcopy__() will now regenerate the unique hash if a _generate_hash() function is present. This function has been added to SpinContainer and InteratomContainer.
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