Commit | Date | |
---|---|---|
[r28112]
by
bugman
Created an initial Structure.test_pca system test. This executes the new structure.pca user function, and checks if data is stored in cdp.structure. |
2015-11-25 17:38:23 | Tree |
2015-11-25 17:38:21 | Tree | |
[r28110]
by
bugman
Added the Gromacs PCA results for the distribution.pdb file. This includes a script used to execute all parts of Gromacs and all output files. |
2015-11-25 17:38:18 | Tree |
[r28109]
by
bugman
The structure.pca user function now creates graphs of the PC projections. This includes PC1 vs. PC2, PC2 vs. PC3, etc. |
2015-11-25 17:38:15 | Tree |
[r28108]
by
bugman
Modified the assemble_structural_coordinates() method to return more information. This is from the pipe_control.structure.main module. The 'lists' boolean argument is now accepted |
2015-11-25 17:38:14 | Tree |
[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 |