relax SVN archive

Merged revisions 16957 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r16957 | bugman | 2012-06-19 14:55:38 +0200 (Tue, 19 Jun 2012) | 3 lines

The generate_spin_id() function now choses to use the spin name instead of number by default.
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The generate_spin_id() function now choses to use the spin name instead of number by default.

Fixes for the model-free support of the interatomic data container design.

Expanded the functionality of the generic_fns.interatomic module.

The copy() and exists_data() functions have been added to copy all interatomic data from one data
pipe to another and to check if interatomic data exists within a data pipe respectively. The
create_interatom() function now also accepts a 'pipe' argument so that non-current pipes can be
used.

Created the RelaxInteratomError and RelaxNoInteratomError classes for interatomic data errors.

The model-free analysis is now fully using the new interatomic data container design.

The interatomic data container now has the dipole_pair flag initialised to False.

Started to convert the model-free analysis code to the new interatomic data container design.

Expanded the return_interatom() function to handle a single spin ID.

This function now returns a list of matching interatomic data containers.

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.