Corrected erroneous alignment of the final image

logsdail · Apr 17, 2024 · e8452a0 · e8452a0
1 parent 4294613
commit e8452a0
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Showing 3 changed files with 2 additions and 1 deletion.
diff --git a/carmm/build/neb/geodesic.py b/carmm/build/neb/geodesic.py
@@ -42,7 +42,7 @@ def init_path(self):
             self.images.insert(mid_idx + 1, new_mid)
 
             minimize_rotation_and_translation(self.images[mid_idx], self.images[mid_idx + 1])
-            for im in range(len(self.images) - 1):
+            for im in range(len(self.images) - 2):
                 minimize_rotation_and_translation(self.images[im], self.images[im + 1])
 
         # Sequentially remove images until correct number found

diff --git a/examples/build_neb_geodesic.py b/examples/build_neb_geodesic.py
@@ -22,5 +22,6 @@ def test_geodesic_interpolator():
 
     assert np.all(np.array(rmsd) < 0.01), "Geodesic test failed - difference in geometry greater than 0.01 compared to reference."
 
+
 test_geodesic_interpolator()
 
diff --git a/examples/data/C2H6_path/path.traj b/examples/data/C2H6_path/path.traj