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Commit Date  
[r28103] by bugman

Implemented the SVD algorithm for the PCA analysis in the relax library.

This simply calls numpy.linalg.svd().

2015-11-25 17:38:04 Tree
[r28102] by bugman

Added the 'algorithm' and 'num_modes' arguments to the structure.pca user function.

These are passed all the way into the relax library backend.

2015-11-25 17:38:02 Tree
[r28101] by bugman

Partial implemented of the PCA analysis in the relax library.

This is for the new structure.pca user function. The lib.structure.pca module has been created, and
the pca_analysis() function created to calculate the structure covariance matrix, via the
covariance() function, and then calculate the eigenvalues and eigenvectors of the covariance matrix,
sorting them and truncating to the desired number of PCA modes.

2015-11-25 17:38:00 Tree
[r28100] by bugman

Basic implementation of the structure.pca user function back end.

This is the new pca() function of the pipe_control.structure.main module. It simply performs some
checks, assembles the atomic coordinates, and the passes control to the relax library pca_analysis()
function of the currently unimplemented lib.structure.pca module.

2015-11-25 17:37:58 Tree
[r28099] by bugman

Fix for the structure.pca user function front end.

The PCA name was misspelt as PCS.

2015-11-25 17:37:56 Tree
[r28098] by bugman

Created the structure.pca user function front end.

This is currently modelled on the structure.rmsd user function framework.

2015-11-25 17:37:55 Tree
[r28097] by bugman

Added a file to the test suite shared data to help implement the PCA structural analysis.

This is the N-domain of the CaM-IQ complex used in a frame order analysis. It is the first 5
structures from a call to the frame_order.distribute user function, with the different rigid-bodies
merged back together into a single molecule.

2015-11-25 17:37:53 Tree
[r28096] by bugman

Updates to the Noe and Structure system test classes for the internal structural object changes.

The serial number can now be reset, and the chain ID information is no longer stored.

2015-11-25 17:09:04 Tree
[r28095] by bugman

Modified the internal structural object to be less influenced by the format of the PDB.

The PDB serial number is now intelligently handled, in that it is reset to 1 when a new model is
created. This information is still kept for supporting the logic of the reading of the CONECT
records, and will be eliminated in the future.

The chain ID information is now no longer stored in the internal structural object, as this
information is recreated by the structure.write_pdb user function based on how the internal
structural object has been created.

2015-11-25 17:09:01 Tree
[r28094] by tlinnet

Fix for spelling mistake and documenting the new behavior of relax_disp.r2eff_read(), when reading r2eff points with the same frequency.

If the spin-container already contain r2eff values with the 'frequency of the CPMG pulse' or 'spin-lock field strength',
the frequency will be changed by a infinitesimal small value of + 0.001 Hz.
This allow for duplicates or more of the same frequency.

2015-11-24 07:15:43 Tree
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