relax SVN archive

Another fix for the NOE analysis for when replicated spectra have been collected.

Variance averaging rather than error averaging is now used for the peak intensity errors. This is
important if the errors for each replicated spectra are different - a case which is rarely
encountered as the replicates are almost always used to determine one error for all the replicates.

Better support for replicated spectra in the NOE analysis.

The saturated and reference peak intensity and error are now properly averaged. Previously
averaging was not used as the number of replicates N are cancelled in the ratios used for the NOE
and error calculation. However this fails when the number of replicates for the saturated spectrum
does not match the number of replicates for the reference spectrum. Now any data combination is
possible.

Merged revisions 22088 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r22088 | bugman | 2014-01-31 10:42:52 +0100 (Fri, 31 Jan 2014) | 10 lines

Fix for bug #21562, the failure of the NOE analysis when spectra are replicated.

This bug (https://gna.org/bugs/?21562) was reported by Dhanas Muthu (https://gna.org/users/dhanas).

The problem was that the NOE overfit_deselect() method was deselecting all spins which do not have
exactly 2 intensity values. This is incompatible with replicated spectra as the number will be
greater than two. The check has been modified to deselect spins only when the number of intensity
values are zero or one (i.e. < 2 rather than != 2).
........

Fix for bug #21562, the failure of the NOE analysis when spectra are replicated.

This bug (https://gna.org/bugs/?21562) was reported by Dhanas Muthu (https://gna.org/users/dhanas).

The problem was that the NOE overfit_deselect() method was deselecting all spins which do not have
exactly 2 intensity values. This is incompatible with replicated spectra as the number will be
greater than two. The check has been modified to deselect spins only when the number of intensity
values are zero or one (i.e. < 2 rather than != 2).

Merged revisions 22084 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r22084 | bugman | 2014-01-31 10:36:52 +0100 (Fri, 31 Jan 2014) | 3 lines

Copyright update.
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Merged revisions 22083 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r22083 | bugman | 2014-01-31 10:36:17 +0100 (Fri, 31 Jan 2014) | 10 lines

Created the Noe.test_bug_21562_noe_replicate_fail system test.

This is to catch bug #21562 (https://gna.org/bugs/?21562), reported by Dhanas Muthu
(https://gna.org/users/dhanas). This is the failure of the NOE analysis when spectra are
replicated.

This uses the truncated data taken from the files attached to the bug report. The NOE output file
is checked to see if the contents are correct.
........

Merged revisions 22082 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r22082 | bugman | 2014-01-31 09:52:52 +0100 (Fri, 31 Jan 2014) | 3 lines

Shifted the NOE system test script into the new 'noe' directory.
........

Copyright update.

Created the Noe.test_bug_21562_noe_replicate_fail system test.

This is to catch bug #21562 (https://gna.org/bugs/?21562), reported by Dhanas Muthu
(https://gna.org/users/dhanas). This is the failure of the NOE analysis when spectra are
replicated.

This uses the truncated data taken from the files attached to the bug report. The NOE output file
is checked to see if the contents are correct.

Shifted the NOE system test script into the new 'noe' directory.