Fix sd() to divide by dimensionality

MDAnalysis · Jul 12, 2023 · b7e2dd3 · b7e2dd3
1 parent fde9cbf
commit b7e2dd3
Showing 1 changed file with 6 additions and 3 deletions.
diff --git a/transport_analysis/velocityautocorr.py b/transport_analysis/velocityautocorr.py
@@ -288,7 +288,10 @@ def sd(self, start=0, stop=0, step=1):
         """
         stop = self.n_frames if stop == 0 else stop
 
-        return integrate.trapezoid(
-            self.results.timeseries[start:stop:step],
-            self.times[start:stop:step],
+        return (
+            integrate.trapezoid(
+                self.results.timeseries[start:stop:step],
+                self.times[start:stop:step],
+            )
+            / self.dim_fac
         )