Update PCAsubs.py

alsinmr · Jan 28, 2024 · 2c2cf60 · 2c2cf60
1 parent eba0575
commit 2c2cf60
Showing 1 changed file with 9 additions and 1 deletion.
diff --git a/PCA/PCAsubs.py b/PCA/PCAsubs.py
@@ -10,6 +10,7 @@
 from ..MDtools import Ctcalc
 from .. import clsDict
 from .. import Defaults
+from ..MDtools import vft
 from copy import copy
 import matplotlib.pyplot as plt
 dtype=Defaults['dtype']
@@ -719,7 +720,8 @@ def bond(self,index:int,rho_index:int=None,PCAfit=None,frac:float=0.75):
 
         return out
 
-#%% Impulse response: A last attemp
+#%% Impulse response: A last attempt
+
 class Impulse():
     def __init__(self,pca):
         self.pca=pca
@@ -733,6 +735,12 @@ def PCamp(self):
             self._PCamp=np.array([a[i0:i0+l2] for a,i0 in zip(self.pca.PCamp,i)])
         return self._PCamp
 
+    @property
+    def v_dev(self):
+        v=vft.norm(self.pca.Vecs.v_mean_pos.T)
+        alpha,beta,gamma=vft.getFrame(v,return_angles=True)
+
+
 
 #%% Port various correlation functions to data objects        
 class PCA2Data():