relax SVN archive

Merged revisions 18053-18055 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r18053 | bugman | 2012-11-30 13:06:46 +0100 (Fri, 30 Nov 2012) | 3 lines

Modified the temperature user function - the value can be set twice if it is the same value.
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r18054 | bugman | 2012-11-30 13:09:13 +0100 (Fri, 30 Nov 2012) | 3 lines

Modified the frq.set user function - the value can be set twice if it is the same value.
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r18055 | bugman | 2012-11-30 14:00:58 +0100 (Fri, 30 Nov 2012) | 3 lines

The rdc.back_calc user function now handles absolute RDCs.
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The rdc.back_calc user function now handles absolute RDCs.

Modified the frq.set user function - the value can be set twice if it is the same value.

Modified the temperature user function - the value can be set twice if it is the same value.

Merged revisions 18043-18048 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r18043 | bugman | 2012-11-30 10:54:48 +0100 (Fri, 30 Nov 2012) | 5 lines

Created the N_state_model.test_absolute_rdc_menthol system test to demonstrate a pseudo-atom failure.

This is a test of the long range, absolute RDCs for menthol.
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r18044 | bugman | 2012-11-30 10:58:01 +0100 (Fri, 30 Nov 2012) | 7 lines

Bug fix for the use of pseudo-atoms for RDCs in the N-state model analysis.

If the second atom of the pair in the intermolecular data container holding the RDC data was a
pseudo-atom, then the N-state model optimisation setup would fail. Now both the first and second
atoms being pseudo-atoms is supported.
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r18045 | bugman | 2012-11-30 11:03:20 +0100 (Fri, 30 Nov 2012) | 3 lines

Fixes for the N_state_model.test_absolute_rdc_menthol system test checks to match the data.
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r18046 | bugman | 2012-11-30 11:17:02 +0100 (Fri, 30 Nov 2012) | 3 lines

Added a check for the second Q factor in the N_state_model.test_absolute_rdc_menthol system test.
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r18047 | bugman | 2012-11-30 12:57:10 +0100 (Fri, 30 Nov 2012) | 6 lines

Modified the N_state_model.test_populations system test to catch bug #20335.

This simply adds calls to the rdc.delete and pcs.delete user functions, and then reloads the RDC and
PCS data.
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r18048 | bugman | 2012-11-30 13:00:20 +0100 (Fri, 30 Nov 2012) | 5 lines

Fix for bug #20335 (https://gna.org/bugs/?20335).

The global alignment ID data structure now has the RDC or PCS ID string correctly removed.
........

Merged revisions 18043-18048 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r18043 | bugman | 2012-11-30 10:54:48 +0100 (Fri, 30 Nov 2012) | 5 lines

Created the N_state_model.test_absolute_rdc_menthol system test to demonstrate a pseudo-atom failure.

This is a test of the long range, absolute RDCs for menthol.
........
r18044 | bugman | 2012-11-30 10:58:01 +0100 (Fri, 30 Nov 2012) | 7 lines

Bug fix for the use of pseudo-atoms for RDCs in the N-state model analysis.

If the second atom of the pair in the intermolecular data container holding the RDC data was a
pseudo-atom, then the N-state model optimisation setup would fail. Now both the first and second
atoms being pseudo-atoms is supported.
........
r18045 | bugman | 2012-11-30 11:03:20 +0100 (Fri, 30 Nov 2012) | 3 lines

Fixes for the N_state_model.test_absolute_rdc_menthol system test checks to match the data.
........
r18046 | bugman | 2012-11-30 11:17:02 +0100 (Fri, 30 Nov 2012) | 3 lines

Added a check for the second Q factor in the N_state_model.test_absolute_rdc_menthol system test.
........
r18047 | bugman | 2012-11-30 12:57:10 +0100 (Fri, 30 Nov 2012) | 6 lines

Modified the N_state_model.test_populations system test to catch bug #20335.

This simply adds calls to the rdc.delete and pcs.delete user functions, and then reloads the RDC and
PCS data.
........
r18048 | bugman | 2012-11-30 13:00:20 +0100 (Fri, 30 Nov 2012) | 5 lines

Fix for bug #20335 (https://gna.org/bugs/?20335).

The global alignment ID data structure now has the RDC or PCS ID string correctly removed.
........

Merged revisions 18043-18048 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r18043 | bugman | 2012-11-30 10:54:48 +0100 (Fri, 30 Nov 2012) | 5 lines

Created the N_state_model.test_absolute_rdc_menthol system test to demonstrate a pseudo-atom failure.

This is a test of the long range, absolute RDCs for menthol.
........
r18044 | bugman | 2012-11-30 10:58:01 +0100 (Fri, 30 Nov 2012) | 7 lines

Bug fix for the use of pseudo-atoms for RDCs in the N-state model analysis.

If the second atom of the pair in the intermolecular data container holding the RDC data was a
pseudo-atom, then the N-state model optimisation setup would fail. Now both the first and second
atoms being pseudo-atoms is supported.
........
r18045 | bugman | 2012-11-30 11:03:20 +0100 (Fri, 30 Nov 2012) | 3 lines

Fixes for the N_state_model.test_absolute_rdc_menthol system test checks to match the data.
........
r18046 | bugman | 2012-11-30 11:17:02 +0100 (Fri, 30 Nov 2012) | 3 lines

Added a check for the second Q factor in the N_state_model.test_absolute_rdc_menthol system test.
........
r18047 | bugman | 2012-11-30 12:57:10 +0100 (Fri, 30 Nov 2012) | 6 lines

Modified the N_state_model.test_populations system test to catch bug #20335.

This simply adds calls to the rdc.delete and pcs.delete user functions, and then reloads the RDC and
PCS data.
........
r18048 | bugman | 2012-11-30 13:00:20 +0100 (Fri, 30 Nov 2012) | 5 lines

Fix for bug #20335 (https://gna.org/bugs/?20335).

The global alignment ID data structure now has the RDC or PCS ID string correctly removed.
........

Merged revisions 18043-18048 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r18043 | bugman | 2012-11-30 10:54:48 +0100 (Fri, 30 Nov 2012) | 5 lines

Created the N_state_model.test_absolute_rdc_menthol system test to demonstrate a pseudo-atom failure.

This is a test of the long range, absolute RDCs for menthol.
........
r18044 | bugman | 2012-11-30 10:58:01 +0100 (Fri, 30 Nov 2012) | 7 lines

Bug fix for the use of pseudo-atoms for RDCs in the N-state model analysis.

If the second atom of the pair in the intermolecular data container holding the RDC data was a
pseudo-atom, then the N-state model optimisation setup would fail. Now both the first and second
atoms being pseudo-atoms is supported.
........
r18045 | bugman | 2012-11-30 11:03:20 +0100 (Fri, 30 Nov 2012) | 3 lines

Fixes for the N_state_model.test_absolute_rdc_menthol system test checks to match the data.
........
r18046 | bugman | 2012-11-30 11:17:02 +0100 (Fri, 30 Nov 2012) | 3 lines

Added a check for the second Q factor in the N_state_model.test_absolute_rdc_menthol system test.
........
r18047 | bugman | 2012-11-30 12:57:10 +0100 (Fri, 30 Nov 2012) | 6 lines

Modified the N_state_model.test_populations system test to catch bug #20335.

This simply adds calls to the rdc.delete and pcs.delete user functions, and then reloads the RDC and
PCS data.
........
r18048 | bugman | 2012-11-30 13:00:20 +0100 (Fri, 30 Nov 2012) | 5 lines

Fix for bug #20335 (https://gna.org/bugs/?20335).

The global alignment ID data structure now has the RDC or PCS ID string correctly removed.
........

Fix for bug #20335 (https://gna.org/bugs/?20335).

The global alignment ID data structure now has the RDC or PCS ID string correctly removed.

Modified the N_state_model.test_populations system test to catch bug #20335.

This simply adds calls to the rdc.delete and pcs.delete user functions, and then reloads the RDC and
PCS data.