relax SVN archive

Merged revisions 25206 via svnmerge from
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r25206 | bugman | 2014-08-22 12:08:09 +0200 (Fri, 22 Aug 2014) | 9 lines

Fix for bug #22502 (https://gna.org/bugs/?22502).

This is the problem whereby the geometric prolate diffusion representation does not align with axis
in PDB, as reported by Martin Ballaschk (https://gna.org/users/mab).

This problem was not the main prolate tensor axis, but that the geometric object needed to be
rotated 90 degrees about the z-axis to bring the object and axis into the same frame.
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Fix for bug #22502 (https://gna.org/bugs/?22502).

This is the problem whereby the geometric prolate diffusion representation does not align with axis
in PDB, as reported by Martin Ballaschk (https://gna.org/users/mab).

This problem was not the main prolate tensor axis, but that the geometric object needed to be
rotated 90 degrees about the z-axis to bring the object and axis into the same frame.

Merged revisions 25204 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r25204 | bugman | 2014-08-22 11:55:21 +0200 (Fri, 22 Aug 2014) | 12 lines

Added an optimisation script for the test_suite/shared_data/diffusion_tensor/ellipsoid relaxation data.

This is to help catch bug #22502 (https://gna.org/bugs/?22502), the geometric prolate diffusion
representation does not align with axis in PDB, as reported by Martin Ballaschk
(https://gna.org/users/mab).

The PDB files of the optimised tensor demonstrate exactly the same problem as seen in the files
attached to the bug report. The oblate and spherical diffusion tensor representations match that of
the ellipsoid. But the prolate axis and tensor orientation are both different from the ellipsoid
as well as themselves.
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Added an optimisation script for the test_suite/shared_data/diffusion_tensor/ellipsoid relaxation data.

This is to help catch bug #22502 (https://gna.org/bugs/?22502), the geometric prolate diffusion
representation does not align with axis in PDB, as reported by Martin Ballaschk
(https://gna.org/users/mab).

The PDB files of the optimised tensor demonstrate exactly the same problem as seen in the files
attached to the bug report. The oblate and spherical diffusion tensor representations match that of
the ellipsoid. But the prolate axis and tensor orientation are both different from the ellipsoid
as well as themselves.

Merged revisions 25202 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r25202 | bugman | 2014-08-22 11:28:35 +0200 (Fri, 22 Aug 2014) | 7 lines

Another fix for bug #22505 (https://gna.org/bugs/?22505).

This is the failure of the structure.create_diff_tensor_pdb user function when no structural data is
present. Now the cdp.structure data structure is checked, when present, if it contains any data
using its own empty() method.
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Another fix for bug #22505 (https://gna.org/bugs/?22505).

This is the failure of the structure.create_diff_tensor_pdb user function when no structural data is
present. Now the cdp.structure data structure is checked, when present, if it contains any data
using its own empty() method.

Merged revisions 25200 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r25200 | bugman | 2014-08-22 11:24:38 +0200 (Fri, 22 Aug 2014) | 6 lines

Created the Structure.test_create_diff_tensor_pdb2 system test.

This is to catch another situation leading to bug #22505 (https://gna.org/bugs/?22505), the failure
of the structure.create_diff_tensor_pdb user function when no structural data is present.
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Created the Structure.test_create_diff_tensor_pdb2 system test.

This is to catch another situation leading to bug #22505 (https://gna.org/bugs/?22505), the failure
of the structure.create_diff_tensor_pdb user function when no structural data is present.

Merged revisions 25197 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r25197 | bugman | 2014-08-22 11:20:33 +0200 (Fri, 22 Aug 2014) | 7 lines

Fix for bug #22505 (https://gna.org/bugs/?22505).

This is the failure of the structure.create_diff_tensor_pdb user function when no structural data is
present. The solution was simple - the CoM of the representation is set to the origin when no
structural data is present, and the check for the presence of data removed.
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Merged revisions 25195 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r25195 | bugman | 2014-08-22 11:11:57 +0200 (Fri, 22 Aug 2014) | 6 lines

Created the Structure.test_create_diff_tensor_pdb system test.

This is to show the failure of the structure.create_diff_tensor_pdb user function when no structural
data is present.
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