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[r28138] by bugman

Fix for the Mf.test_bug_24131_missing_interaction system test.

This is part of bug #24131 (https://gna.org/bugs/?24131), the BMRB export failure with the
SpinContainer object having no s2 value. The problem was when assembling the diffusion tensor data.
The spin_loop() function was being called, as the diffusion tensor is reported for all residues.
Therefore the skip_desel=True has been added to match the model-free part.

2015-12-01 09:54:17 Tree
[r28137] by bugman

Added the Mf.test_bug_24131_missing_interaction system test to catch another problem.

This is part of bug #24131 (https://gna.org/bugs/?24131), the BMRB export failure with the
SpinContainer object having no s2 value. However the previous fix of skipping deselected spins
introduced a new problem of relax still searching for the interatomic interactions for that
deselected spin.

2015-12-01 09:51:54 Tree
[r28136] by bugman

Another fix for bug #24131 (https://gna.org/bugs/?24131).

This is the BMRB export failure when the SpinContainer object has no s2 attribute. Now no data is
stored in the BMRB file if a model-free model has not been set up for the spin. This allows the
test suite to pass.

2015-11-30 17:33:36 Tree
[r28135] by bugman

Modified the Mf.test_bug_24131_bmrb_deposition system test to check for the RelaxError.

The test results in a RelaxError, as the results file contains no selected spins.

2015-11-30 16:41:16 Tree
[r28134] by bugman

Modified the behaviour of the bmrb.write user function backend for a model-free analysis.

This is in the bmrb_write() method of the model-free analysis API. Deselected spins are now skipped
and a check has been added to be sure that spin data has been assembled.

2015-11-30 16:40:19 Tree
[r28133] by bugman

Created a system test for catching bug #24131.

This is the BMRB export failure when the SpinContainer object has no s2 attribute, as reported by
Martin Ballaschk at https://gna.org/bugs/?24131.

2015-11-30 15:26:53 Tree
[r28132] by tlinnet

Fix for small spin id error in tutorial script.

2015-11-28 23:10:39 Tree
[r28131] by tlinnet

Adding 2 tutorial scripts.

2015-11-28 23:05:43 Tree
[r28130] by tlinnet

Adding a tutorial script.

2015-11-28 22:56:54 Tree
[r28129] by tlinnet

Added spaces to install script for better printing.

2015-11-28 22:28:20 Tree
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