relax SVN archive

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

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r22056 | bugman | 2014-01-28 11:23:50 +0100 (Tue, 28 Jan 2014) | 7 lines

Fixes for the calculation of the frame order matrix in the test data generation base script.

The matrix generation now handles multiple modes of motion correctly. The total rotation matrix is
constructed when looping over the modes by using the dot product of the individual rotation to the
total, and then this is used to create the outer product, summed over all states.
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r22057 | bugman | 2014-01-28 11:24:33 +0100 (Tue, 28 Jan 2014) | 3 lines

Fix for the frame order test data generation base script for when the distribution of structures is not created.
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r22058 | bugman | 2014-01-28 11:25:13 +0100 (Tue, 28 Jan 2014) | 3 lines

The frame order test data generation base script now outputs the frame order matrix to 8 places.
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r22059 | bugman | 2014-01-28 11:30:02 +0100 (Tue, 28 Jan 2014) | 6 lines

Introduced the ROT_FILE flag to the frame order test data generation base script.

This allows the 'rotations.bz2' file creation to be skipped, if set to False. This file takes time
to create and is of limited use.
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r22060 | bugman | 2014-01-28 18:27:35 +0100 (Tue, 28 Jan 2014) | 3 lines

Removed a duplicated state.save call in the frame order test data generation base script.
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r22061 | bugman | 2014-01-29 09:08:33 +0100 (Wed, 29 Jan 2014) | 8 lines

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.
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r22062 | bugman | 2014-01-29 11:33:18 +0100 (Wed, 29 Jan 2014) | 8 lines

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.
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r22063 | bugman | 2014-01-29 11:48:16 +0100 (Wed, 29 Jan 2014) | 7 lines

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.
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r22064 | bugman | 2014-01-29 16:21:58 +0100 (Wed, 29 Jan 2014) | 6 lines

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.
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