relax SVN archive

Bug fixes for the diffusion tensor MC simulation data structure updating.

The MC simulation structures were not being updated at all!!! This now works, allowing the
diffusion tensor PDB representation to be created.

Modification of MC sim list elements is now also tested.

Changed the order of setting the MC simulation data for the diffusion tensor.

This should test things a bit better.

Removed trailing whitespace.

Split the system test of structure.create_diff_tensor_pdb() into 3 tests for each diff type.

Added some MC simulation data and errors for the diffusion tensor system tests.

Switched to the internal PDB reader for removal of the reliance on Scientific python.

Created functions for rank-4, 3D tensor transposes (and corresponding unit tests).

The new functions are:
maths_fns.kronecker_product.transpose_12()
maths_fns.kronecker_product.transpose_13()
maths_fns.kronecker_product.transpose_14()
maths_fns.kronecker_product.transpose_23()
maths_fns.kronecker_product.transpose_24()
maths_fns.kronecker_product.transpose_34()

Bug fix for the write_pdb() method.

The MODEL record is now created for single structures if a model number exists.

Merged revisions 9236-9246 via svnmerge from
svn+ssh://semor@.../svn/relax/1.3

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r9236 | bugman | 2009-07-15 11:38:43 -0400 (Wed, 15 Jul 2009) | 3 lines

The rdc.read() user function now accepts the spin_id arg.
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r9237 | bugman | 2009-07-15 11:39:16 -0400 (Wed, 15 Jul 2009) | 3 lines

Modified return_spin() to handle multiple spin ID strings.
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r9238 | bugman | 2009-07-15 11:45:07 -0400 (Wed, 15 Jul 2009) | 3 lines

The pcs.read() user function also now accepts the spin_id argument.
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r9239 | bugman | 2009-07-15 11:46:36 -0400 (Wed, 15 Jul 2009) | 5 lines

Removed the checks to see if the RDC or PCS data is already loaded.

Now data can be loaded sequentially by a few calls to rdc.read() and pcs.read().
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r9240 | bugman | 2009-07-15 12:00:33 -0400 (Wed, 15 Jul 2009) | 5 lines

Large improvements to the align_tensor.display() user function.

Now much more information is provided.
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r9241 | bugman | 2009-07-15 12:25:39 -0400 (Wed, 15 Jul 2009) | 3 lines

Added the method names() to return a list of alignment tensor names.
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r9242 | bugman | 2009-07-15 12:26:17 -0400 (Wed, 15 Jul 2009) | 5 lines

Removed a check for the presence of the alignment tensor.

Now align_tensor.init() can be used to reset the tensor values.
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r9243 | bugman | 2009-07-15 12:27:37 -0400 (Wed, 15 Jul 2009) | 3 lines

Only add a new tensor object if the tensor doesn't already exist.
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r9244 | bugman | 2009-07-15 13:20:10 -0400 (Wed, 15 Jul 2009) | 3 lines

Fix for the N-state model when N = 1.
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r9245 | bugman | 2009-07-15 14:13:25 -0400 (Wed, 15 Jul 2009) | 3 lines

Added the Saupe element eigenvalues to the align_tensor.display() print out.
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r9246 | bugman | 2009-07-15 14:25:23 -0400 (Wed, 15 Jul 2009) | 3 lines

The matrix_angles() function now avoids NaN problems through arccos of numbers > 1.
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