relax SVN archive

The atomic positions for the PCS are now rotated about a centroid for the frame order analysis.

This is for determining the average domain position. The centroid is currently set to the CoM.
Previously the rotation was about the pivot of the motion, but this does not make sense if the
starting structure is not in the correct position.

Simplified the rigid frame order model displacement testing script.

Added a script to test the displacement found in the rigid frame order model.

The displacement script now prints out the inverted Euler angles (the solution to the problem).

Removed the '_mol1' text from the molecule name.

Merged revisions 18612 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r18612 | bugman | 2013-03-04 15:39:13 +0100 (Mon, 04 Mar 2013) | 5 lines

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.
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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.