relax SVN archive

Merged revisions 18136 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r18136 | bugman | 2012-12-14 10:14:37 +0100 (Fri, 14 Dec 2012) | 3 lines

Bug fix for the RelaxNoAlignError error class - the printout statement was broken.
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Bug fix for the RelaxNoAlignError error class - the printout statement was broken.

Fix for the N_state_model.test_paramag_align_fit system test for the frame order testing branch.

The align_tensor.init user function is slightly different in this branch.

Merged revisions 18126-18133 via svnmerge from
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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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.

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.

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.

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.

Removed quotation marks from the molecule name in the PCS files of the synthetic alignment test data.

Changed the molecule name to remove a space.

This is for the synthetic paramagnetic data in the test suite.