Commit | Date | |
---|---|---|
[r28107]
by
bugman
Added the 'format' and 'dir' arguments to the structure.pca user function. This is to the front and back ends. |
2015-11-25 17:38:12 | Tree |
[r28106]
by
bugman
The PCA values and vectors, and the per structure projections are now being stored. This is in the structure.pca user function backend in the pipe_control.structure.main module. |
2015-11-25 17:38:10 | Tree |
[r28105]
by
bugman
The PCA analysis function in the relax library is now returning data. This includes the PCA values and vectors, and the per structure projections. |
2015-11-25 17:38:08 | Tree |
[r28104]
by
bugman
The PCA analysis in the relax library now calculates the per structure projections along the PCs. |
2015-11-25 17:38:06 | Tree |
[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 |
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 |
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 |