relax SVN archive

Expanded the CaM rotor test data frame_order.py optimisation script.

The optimisation is now implemented as in the auto-analysis, with an iterative increase in accuracy
of the quasi-random numerical integration together with an decrease of the function tolerance cutoff
for optimisation. The accuracy of the initial chi-squared calculation is now much higher. And the
accuracy of the initial grid search and the Monte Carlo simulations is now much lower.

The results of the new optimisation are included.

Constraints are now implemented in the frame order grid search.

This is useful for the pseudo-elliptic models as the cone theta_x < theta_y constraint halves the
optimisation space.

Removed a terrible hack for handling the frame order analysis without constraints.

This is no longer needed as the log-barrier method is now used to constrain the optimisation, so
that the torsion angle can no longer be negative.

Merged revisions 23637-23639 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r23637 | bugman | 2014-06-04 16:56:17 +0200 (Wed, 04 Jun 2014) | 9 lines

Expanded and improved the docstring for the relax_disp.r20_from_min_r2eff user function.

This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/5957.

The documentation now covers a number of the uses for this user function. The text has also been
lightly edited. To fit all the text into the GUI user function window, the size of the dialog and
the text high settings have been changed.
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r23638 | bugman | 2014-06-04 18:05:35 +0200 (Wed, 04 Jun 2014) | 12 lines

Large improvements for the detection of cross-compilation on Mac OS X systems.

The tests for different architecture support now follows the ideas discussed in the post
http://thread.gmane.org/gmane.science.nmr.relax.devel/5785/focus=5820.

In summary, for each architecture a simple C file is created, compiled with 'gcc -arch xyz', and the
resultant binary file tested. To support 64-bit compilation on 32-bit systems, all previously
successful architectures are also included in the gcc command.

The change allows the 'ppc64' architecture to be reintroduced.
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r23639 | bugman | 2014-06-04 18:21:30 +0200 (Wed, 04 Jun 2014) | 5 lines

Fixed the docstring for the det_arch() method of the sconstruct script.

This is for the true cross-compilation detection on Mac OS X.
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Fixed the docstring for the det_arch() method of the sconstruct script.

This is for the true cross-compilation detection on Mac OS X.

Large improvements for the detection of cross-compilation on Mac OS X systems.

The tests for different architecture support now follows the ideas discussed in the post
http://thread.gmane.org/gmane.science.nmr.relax.devel/5785/focus=5820.

In summary, for each architecture a simple C file is created, compiled with 'gcc -arch xyz', and the
resultant binary file tested. To support 64-bit compilation on 32-bit systems, all previously
successful architectures are also included in the gcc command.

The change allows the 'ppc64' architecture to be reintroduced.

Expanded and improved the docstring for the relax_disp.r20_from_min_r2eff user function.

This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/5957.

The documentation now covers a number of the uses for this user function. The text has also been
lightly edited. To fit all the text into the GUI user function window, the size of the dialog and
the text high settings have been changed.

Merged revisions 23631 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r23631 | bugman | 2014-06-04 10:33:20 +0200 (Wed, 04 Jun 2014) | 3 lines

Removal of the docstring text wrapping in the lib.io module.
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Fix for the frame order visualisation script created by the auto-analysis.

The call to pymol.frame_order is now correct for the current version of this user function.

Optimisation constraints are no longer turned off in the frame order auto-analysis.

Constraints are now supported by all frame order models, or automatically turned off for those which
do not have parameter constraints.