relax SVN archive

svn+ssh://bugman@.../svn/relax/branches/absolute_rdc

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r16851 | bugman | 2012-06-11 20:13:41 +0200 (Mon, 11 Jun 2012) | 5 lines

Added the 'absolute' keyword arg to the rdc.read user function definition.

This will be used to mark RDCs as being unsigned.
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r16856 | bugman | 2012-06-11 20:21:58 +0200 (Mon, 11 Jun 2012) | 3 lines

Created an initial system (and GUI) test for the absolute RDC concept.
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r16857 | bugman | 2012-06-11 20:23:02 +0200 (Mon, 11 Jun 2012) | 3 lines

Added the script for the system test of the last commit (r16856).
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r17187 | bugman | 2012-07-04 11:18:32 +0200 (Wed, 04 Jul 2012) | 5 lines

The rdc.read user function backend now accepts the 'absolute' argument.

This is used to signal that the RDCs are signless absolute values.
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r17188 | bugman | 2012-07-04 11:19:23 +0200 (Wed, 04 Jul 2012) | 3 lines

Created an absolute value version of the synthetic CaM RDC file for the test suite.
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r17189 | bugman | 2012-07-04 11:34:20 +0200 (Wed, 04 Jul 2012) | 3 lines

Whitespace fix.
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r17190 | bugman | 2012-07-04 11:34:43 +0200 (Wed, 04 Jul 2012) | 3 lines

Converted the N-state model absolute_rdcs.py system test script to the interatomic data design.
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r17191 | bugman | 2012-07-04 11:56:28 +0200 (Wed, 04 Jul 2012) | 3 lines

The rdc.read user function backend is now storing the absolute value flag in interatom.absolute_rdc.
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r17192 | bugman | 2012-07-04 11:58:44 +0200 (Wed, 04 Jul 2012) | 6 lines

Added support for the absolute or signless RDCs to the N-state model.

This simply propagates the absolute flags into the maths_fns.rdc module functions whereby the
absolute RDC values and gradients can be returned.
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r17193 | bugman | 2012-07-04 12:04:51 +0200 (Wed, 04 Jul 2012) | 9 lines

Fix for the absolute_rdcs.py system test script.

The signed and signless data are now loaded using the same alignment ID. A single RDC has been
removed from the test_suite/shared_data/align_data/CaM/synth_rdc_abs RDC file which is negative in
the corresponding synth_rdc file. The signed RDCs are first loaded followed by the signless RDCs
which overwrite the original RDCs - all except for the single negative value with the absolute flag
turned off. The single negative RDC allows the tensor negative and positive lobes to be defined.
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r17195 | bugman | 2012-07-04 12:24:44 +0200 (Wed, 04 Jul 2012) | 5 lines

Bug fix for the N_state_model _target_fn_setup() method for the absolute_rdc data structure.

This needs to be initialised to None for any analysis which doesn't include RDC data.
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r17196 | bugman | 2012-07-04 12:27:21 +0200 (Wed, 04 Jul 2012) | 6 lines

Bug fix for the N-state model _minimise_setup_rdcs() method for when the RDC data is incomplete.

The set up of the absolute RDC flag data structure can no handle the absence of the flag for certain
interatomic data containers or alignments.
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