Fix RMSD with weight and without final Kabsch

hmcezar · Jan 11, 2025 · 6c04677 · 6c04677
1 parent 43d635a
commit 6c04677
Show file tree

Hide file tree

Showing 2 changed files with 2 additions and 4 deletions.
diff --git a/clusttraj/__init__.py b/clusttraj/__init__.py
@@ -1,6 +1,6 @@
 from .main import main
 
-__version__ = "0.3.1"
+__version__ = "0.3.2"
 
 __all__ = [
     "main",

diff --git a/clusttraj/distmat.py b/clusttraj/distmat.py
@@ -267,9 +267,7 @@ def compute_distmat_line(
         if nsatoms and reorder and not final_kabsch:
             if weight_solute:
                 diff = Pr - Q
-                distmat.append(
-                    np.sqrt(np.dot(W, np.sum(diff * diff, axis=1)) / Pr.shape[0])
-                )
+                distmat.append(np.sqrt(np.dot(W, np.sum(diff * diff, axis=1))))
             else:
                 distmat.append(rmsd.rmsd(Pr, Q))
         else: