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[r16973] by bugman

Modified the tylers_peptide.py model-free system test scripts for the unit vector calculation.

The structure.vectors user function has been replaced by dipole_pair.unit_vectors.

2012-06-19 18:18:06 Tree
[r16972] by bugman

Fix for the XML file loading of the interatomic data container structures.

The backwards compatibility hook of the previous commit creates interatomic data structures,
hence they must be recreated from the XML first.

2012-06-19 18:16:26 Tree
[r16971] by bugman

Added a backwards compatibility hook for converting old XML files to the interatomic data design.

This will convert the variable names, deleting the old, and create proton spins and interatomic data
containers populating them with the old spin parameters.

2012-06-19 18:15:04 Tree
[r16970] by bugman

Fixes for the dipolar_pair.define user function backend.

The return_interatom() function now returns a list!

2012-06-19 18:13:18 Tree
[r16969] by bugman

Updated the final_results_trunc_1.3_pre_py2.7.3_v2.bz2 results file for the interatomic data design.

2012-06-19 17:44:36 Tree
[r16968] by bugman

The import of old relax 1.2 results files is now operational under the interatomic data design.

2012-06-19 17:44:14 Tree
[r16967] by bugman

Basic docstring edit.

2012-06-19 17:43:18 Tree
[r16966] by bugman

Bug fix for the printing out of interatomic data containers.

The __repr__() method wasn't skipping all methods.

2012-06-19 16:54:29 Tree
[r16965] by bugman

Added a verbose flag to the generic_fns.dipole_pair.define() function.

2012-06-19 16:40:20 Tree
[r16964] by bugman

The Mf.test_dauvergne_protocol system test now passes with the new interatomic data container design!

This involves lots of changes to the model-free specific code, the dauvergne_protocol auto-analysis,
and modification of the checks in the system test for the additional proton spin containers.

2012-06-19 16:30:04 Tree
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