r28106 - /trunk/pipe_control/structure/main.py -- November 25, 2015 - 18:38

Author: bugman
Date: Wed Nov 25 18:38:10 2015
New Revision: 28106

URL: http://svn.gna.org/viewcvs/relax?rev=28106&view=rev
Log:
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.

Modified:
    trunk/pipe_control/structure/main.py

Modified: trunk/pipe_control/structure/main.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/structure/main.py?rev=28106&r1=28105&r2=28106&view=diff
==============================================================================
--- trunk/pipe_control/structure/main.py        (original)
+++ trunk/pipe_control/structure/main.py        Wed Nov 25 18:38:10 2015
@@ -1028,7 +1028,12 @@
     coord, ids, mol_names, res_names, res_nums, atom_names, elements = 
assemble_structural_coordinates(pipes=pipes, models=models, 
molecules=molecules, atom_id=atom_id)
 
     # Perform the PCA analysis.
-    pca_analysis(coord=coord, algorithm=algorithm, num_modes=num_modes)
+    values, vectors, proj = pca_analysis(coord=coord, algorithm=algorithm, 
num_modes=num_modes)
+
+    # Store the values.
+    cdp.structure.pca_values = values
+    cdp.structure.pca_vectors = vectors
+    cdp.structure.pca_proj = proj
 
 
 def read_gaussian(file=None, dir=None, set_mol_name=None, 
set_model_num=None, verbosity=1, fail=True):