Author: bugman
Date: Wed Nov 25 18:38:08 2015
New Revision: 28105
URL: http://svn.gna.org/viewcvs/relax?rev=28105&view=rev
Log:
The PCA analysis function in the relax library is now returning data.
This includes the PCA values and vectors, and the per structure projections.
Modified:
trunk/lib/structure/pca.py
Modified: trunk/lib/structure/pca.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/lib/structure/pca.py?rev=28105&r1=28104&r2=28105&view=diff
==============================================================================
--- trunk/lib/structure/pca.py (original)
+++ trunk/lib/structure/pca.py Wed Nov 25 18:38:08 2015
@@ -82,6 +82,8 @@
@type algorithm: str
@keyword num_modes: The number of PCA modes to calculate.
@type num_modes: int
+ @return: The PCA values and vectors, and the per structure
projections.
+ @rtype: numpy rank-1 array, numpy rank-3 array, numpy
rank2 array
"""
# Init.
@@ -121,3 +123,7 @@
# Truncation to the desired number of modes.
values = values[:num_modes]
+ vectors = vectors[:,:num_modes].reshape((3, N, num_modes))
+
+ # Return the results.
+ return values, vectors, proj
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