relax SVN archive

Fix for the internal PDB reading - the MASTER record was being marked as a molecule.

Now this record is checked for and the molecule loop terminated.

Created some data to test the average domain rotation+translation in the frame order analysis.

This includes translated and rotated synthetic PDB files containing symmetric pseudo-molecules as
well as PCS and RDC data for the original molecule position.

Merged revisions 18609 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r18609 | bugman | 2013-03-04 15:00:11 +0100 (Mon, 04 Mar 2013) | 6 lines

The rdc.back_calc and pcs.back_calc user functions now warn if no data was calculated.

This is to inform the user about problems at the place that they occur instead of later on with, for
example, the creation of empty data files.
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The rdc.back_calc and pcs.back_calc user functions now warn if no data was calculated.

This is to inform the user about problems at the place that they occur instead of later on with, for
example, the creation of empty data files.

Merged revisions 18605-18607 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r18605 | bugman | 2013-03-04 14:02:21 +0100 (Mon, 04 Mar 2013) | 5 lines

The n_state_model.number_of_states user function no longer requires the N-state model to be defined.

This was only needed to update the model information, and is skipped if not set.
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r18606 | bugman | 2013-03-04 14:16:39 +0100 (Mon, 04 Mar 2013) | 3 lines

The generic_fns.structure.superimpose.find_centroid() function now prints out Euler angles as well.
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r18607 | bugman | 2013-03-04 14:23:47 +0100 (Mon, 04 Mar 2013) | 8 lines

Large improvements to the checking for all the rdc and pcs user functions.

The new methods check_pipe_setup() have been added to replace all other checking. This
standardises all error checking and provides much better coverage. The results is that a user will
be much less likely to encounter a Python traceback when they forget something, and will be told via
a RelaxError what they are missing.
........

Large improvements to the checking for all the rdc and pcs user functions.

The new methods check_pipe_setup() have been added to replace all other checking. This
standardises all error checking and provides much better coverage. The results is that a user will
be much less likely to encounter a Python traceback when they forget something, and will be told via
a RelaxError what they are missing.

The generic_fns.structure.superimpose.find_centroid() function now prints out Euler angles as well.

The n_state_model.number_of_states user function no longer requires the N-state model to be defined.

This was only needed to update the model information, and is skipped if not set.

Merged revisions 18590-18594 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r18590 | bugman | 2013-03-01 23:44:16 +0100 (Fri, 01 Mar 2013) | 6 lines

Initialised a new package called 'lib'.

This will in the future be an extensive collection of functions, methods, classes, objects, etc.
useful for the study of all types of molecular dynamics.
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r18591 | bugman | 2013-03-01 23:46:56 +0100 (Fri, 01 Mar 2013) | 5 lines

Initialised the lib.geometry package.

This will be a library of all mathematics functions relating to geometry.
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r18592 | bugman | 2013-03-01 23:59:51 +0100 (Fri, 01 Mar 2013) | 3 lines

Added empty packages to the unit tests for the lib and lib.geometry packages.
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r18593 | bugman | 2013-03-02 00:04:48 +0100 (Sat, 02 Mar 2013) | 3 lines

Updated the maths_fns package __all__ list.
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r18594 | bugman | 2013-03-02 00:22:23 +0100 (Sat, 02 Mar 2013) | 3 lines

Updated the test_suite.unit_tests package __all__ list to be more modern.
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Added a small script to determine the combined rotations and translations of 1J7P_1st_NH_rot_trans.pdb.

This is compared to the original 1J7P_1st_NH.pdb file.