relax SVN archive

Merged revisions 22068 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r22068 | bugman | 2014-01-29 17:41:33 +0100 (Wed, 29 Jan 2014) | 5 lines

The behaviour of the rdc.write user function has been changed to output spin ID strings in single quotes.

This is to avoid problems with the '#' molecule identifier and the '#' comment character.
........

The behaviour of the rdc.write user function has been changed to output spin ID strings in single quotes.

This is to avoid problems with the '#' molecule identifier and the '#' comment character.

Created the Frame_order.test_cam_double_rotor system test for the CaM synthetic data.

This will be used to implement the frame order double rotor model.

Fix for the Frame_order.test_generate_rotor2_distribution system test.

The rotation() method now must accept the motion_index keyword argument.

Merged revisions 22055 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r22055 | bugman | 2014-01-28 11:20:07 +0100 (Tue, 28 Jan 2014) | 6 lines

The frame order matrix printing function can now output the matrix to any precision.

The lib.frame_order.format.print_frame_order_2nd_degree() function now accepts the 'places' argument
which allows for higher precision printouts.
........

Updated for the rotation() method of all the CaM frame order test data generation scripts.

The motion_index argument is now accepted by all of the methods to allow the base script to execute
correctly.

Created a distribution of structures for the CaM double rotor frame order model.

This is only for a distribution of 100 structures, to keep the file size to a reasonable size. A
PyMOL *.pse file is also included to show the distribution together with the rotor system and the
domain positions.

Created the RDC and PCS back calculated test data for the CaM double rotor frame order model.

This consists of a uniform distribution over both rotors, the first centred in the C-domain and
the second in the N-domain, and the two axes being perpendicular to each other along the CoM-CoM
axis. The distribution consists of 250000 rotated structures. The frame order matrix for this
model is also given.

The save file created by the frame order test data generation base script can now be bypassed.

When loading 1,000,000 PDB structures as models into the relax data store, the RAM usage can go over
10 Gb. When trying to save this into a relax state file with the state.save user function, the time
required can be over a day. Therefore the SAVE_STATE class variable has been introduced to allow
the state.save call to be bypassed.

Removed a duplicated state.save call in the frame order test data generation base script.