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):
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