relax SVN archive

Merged revisions 22115 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r22115 | bugman | 2014-02-04 15:29:24 +0100 (Tue, 04 Feb 2014) | 9 lines

Created the Noe.test_bug_21591_noe_calculation_fail system test.

This is to catch bug #21591 (https://gna.org/bugs/?21591) submitted by Martin Ballaschk
(https://gna.org/users/mab). This is the complete failure of the NOE analysis.

The peak lists attached to the bug report have been included in the test suite to create the system
test.
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Fix for the number precision in the Noe.test_bug_21591_noe_calculation_fail system test.

Fix for bug #21591 (https://gna.org/bugs/?21591), the complete failure of the NOE analysis.

This bug was reported by Martin Ballaschk (https://gna.org/users/mab).

The issue was introduced in the fix for bug #21562 (https://gna.org/bugs/?21562). The problem is
that the overfit_deselect() method was deselecting all spins with two data points or less rather
than one or less.

Improvements for the steady-state NOE analysis overfit_deselect() method.

The spin deselection which occurs at the start of the calc user function call, used to calculate the
NOE, is now clearer. Each deselection condition is now explained in detail and the text is now far
more informative.

In addition, the special condition of all spins being deselected is now caught. If this happens, a
RelaxError is raised to prevent the user from going forwards. This should remove confusion as to
why the output file is empty.

Created the Noe.test_bug_21591_noe_calculation_fail system test.

This is to catch bug #21591 (https://gna.org/bugs/?21591) submitted by Martin Ballaschk
(https://gna.org/users/mab). This is the complete failure of the NOE analysis.

The peak lists attached to the bug report have been included in the test suite to create the system
test.

Changed the precision of the deactivated Frame_order.test_cam_double_rotor_pcs system test.

This test will run with the command "relax -s Frame_order.test_cam_double_rotor_pcs" and, because of
the small angle of the test model, the chi-squared value differences for just the PCS were too small
for the previous precision of 1 decimal place.

Merged revisions 22097,22108 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r22097 | bugman | 2014-01-31 12:14:57 +0100 (Fri, 31 Jan 2014) | 6 lines

Backported the relax 3.1.4 CHANGES file addition to trunk.

The command used was:
svn merge -r22095:22096 svn+ssh://bugman@.../svn/relax/tags/3.1.4 .
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r22108 | bugman | 2014-02-03 11:39:51 +0100 (Mon, 03 Feb 2014) | 6 lines

Updated the interatom.unit_vectors user function description to add the text '3D structure'.

This is in response to the http://thread.gmane.org/gmane.science.nmr.relax.user/1547 relax-users
mailing list message and the change is to clarify the usage of the user function.
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Removal of unused imports from the lib.frame_order.double_rotor module.

Fix for the double rotor frame order model when only RDCs are used.

The target function was not being aliased when no PCS data was present.

Initial implementation of the lib.frame_order.double_rotor module.

This module implements the functions needed to solve the frame order analysis for the RDC (via the
frame order matrix) and PCS (numerically). The interfaces have been updated for the double rotor
but most of the code still implements the basic rotor model from which it derives.