relax SVN archive

svn+ssh://bugman@.../svn/relax/trunk

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r18126 | bugman | 2012-12-12 15:54:59 +0100 (Wed, 12 Dec 2012) | 5 lines

Created some synthetic paramagnetically aligned RDC and PCS data to the test suite.

This will be used in later system tests.
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r18127 | bugman | 2012-12-12 16:51:29 +0100 (Wed, 12 Dec 2012) | 3 lines

NH bond length fix for the synthetic data committed at r18126.
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r18128 | bugman | 2012-12-12 16:59:42 +0100 (Wed, 12 Dec 2012) | 5 lines

Changed the molecule name to remove a space.

This is for the synthetic paramagnetic data in the test suite.
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r18129 | bugman | 2012-12-12 17:02:13 +0100 (Wed, 12 Dec 2012) | 3 lines

Removed quotation marks from the molecule name in the PCS files of the synthetic alignment test data.
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r18130 | bugman | 2012-12-13 15:52:23 +0100 (Thu, 13 Dec 2012) | 6 lines

Bug fix for the N-state model with PCSs and the temperature or spectrometer frequency are not set.

Previously the missing value was set to 0 K or 1e-10 Hz, but this was causing optimisation to fail.
Now a RelaxError is produced if the value is missing and optimisation is attempted.
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r18131 | bugman | 2012-12-13 15:53:40 +0100 (Thu, 13 Dec 2012) | 5 lines

Fixes for the PCS values of the paramagnetic alignment test suite data.

The data generation script output and results file have been added to the repository as well.
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r18132 | bugman | 2012-12-13 17:29:39 +0100 (Thu, 13 Dec 2012) | 6 lines

Fixes for the calculation of RDC and PCS Q factors for when fixed alignment tensors are present.

If a tensor is fixed, then there will be no back-calculated data. Therefore instead of returning
from the function, a continue statement is used to skip just that alignment.
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r18133 | bugman | 2012-12-13 17:47:10 +0100 (Thu, 13 Dec 2012) | 7 lines

Created the N_state_model.test_paramag_align_fit system test to check the paramagnetic data.

This test check the alignment tensor optimisation of the RDC and PCS data in
test_suite/shared_data/align_data/paramagnetic/, loading both alignment data sets but only
optimising one tensor.
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