relax SVN archive

Merged revisions 11053-11059,11070-11071 via svnmerge from
svn+ssh://michaelbieri@.../svn/relax/1.3

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r11053 | bugman | 2010-03-29 20:50:39 +1100 (Mon, 29 Mar 2010) | 5 lines

Modified the spheroid diffusion tensor data generation so that Z is the symmetry axis.

This will allow direct mapping of Euler angles to spherical angles!
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r11054 | bugman | 2010-03-29 23:46:43 +1100 (Mon, 29 Mar 2010) | 3 lines

Fixes for the tests of the spheroid diffusion tensor.
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r11055 | bugman | 2010-03-30 02:24:46 +1100 (Tue, 30 Mar 2010) | 3 lines

The unit bond vectors are now normalised using the numpy.linalg.norm() function.
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r11056 | bugman | 2010-03-30 02:27:15 +1100 (Tue, 30 Mar 2010) | 5 lines

The simulation of PDB coordinate truncation now occurs after vector scaling by r.

This should now be a more accurate representation and allow relax to find these values exactly.
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r11057 | bugman | 2010-03-30 02:40:08 +1100 (Tue, 30 Mar 2010) | 3 lines

The spheroid diffusion tensor optimisation test now checks the values.
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r11058 | bugman | 2010-03-30 02:41:46 +1100 (Tue, 30 Mar 2010) | 3 lines

The ellipsoidal diff tensor relaxation data was not fully regenerated in r11056.
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r11059 | bugman | 2010-03-30 02:44:32 +1100 (Tue, 30 Mar 2010) | 6 lines

The ellipsoidal diff tensor check in check_ellipsoid() now functions better.

The diffusion elements are scaled down to the order of 1 so that the assertAlmostEqual() calls do
not fail with tiny machine precision differences.
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r11070 | bugman | 2010-04-12 23:25:06 +1000 (Mon, 12 Apr 2010) | 5 lines

Bug fix - 'local_mf_model' should have been called 'local_tm_model'.

This problem was identified by Michael (http://gna.org/task/?6847#comment44).
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r11071 | bugman | 2010-04-13 00:54:23 +1000 (Tue, 13 Apr 2010) | 8 lines

Correct repetitions spectra (again...)

This corresponds to the patch patch_load__correct_repetitions_spectra from Michael (in
http://gna.org/support/download.php?file_id=8921).

Repeated spectra are set correctly and unresolved file is read correctly.
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Correct repetitions spectra (again...)

This corresponds to the patch patch_load__correct_repetitions_spectra from Michael (in
http://gna.org/support/download.php?file_id=8921).

Repeated spectra are set correctly and unresolved file is read correctly.

Bug fix - 'local_mf_model' should have been called 'local_tm_model'.

This problem was identified by Michael (http://gna.org/task/?6847#comment44).

Corrected import of number of Monte Carlo simulations from relaxGUI settings.

Popup appears after pushing relaxGUI controller kill button to make sure users would like to kill current session.

The relaxGUI controller cancel button is replaced with a kill button.

As python does not allow to selectively kill running threads, a kill button in the relaxGUI controller was introduced, which kills the program.

The output filename also consists of the frequency.

Outputfiles after Rx curvefit will be saved such as: r1.600.out.

Name of the results file in Rx curvefitting is set.

Outputfiles will be named r1.out or r2.out.

More keywords for automatic Rx fit are introduced.

Keywords for results directory, pdb file and unresolved file are added.

Number of Monte Carlo simulations set in the settings dialog is assigned for relax_fit.py calculation.