Merge pull request #2 from jamaliki/patch-1

Only make into tensor if not already
greener-group · Jan 17, 2024 · 6533d81 · 6533d81
2 parents 66c4f27 + 005bd8a
commit 6533d81
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/progres/progres.py b/progres/progres.py
@@ -273,7 +273,8 @@ def read_coords(fp, fileformat="guess"):
 
 def coords_to_graph(coords):
     n_res = len(coords)
-    coords = torch.tensor(coords)
+    if not isinstance(coords, torch.Tensor):
+        coords = torch.tensor(coords)
     if coords.size(1) != 3:
         raise ValueError("coords must be, or must be convertible to, a tensor of shape (nres, 3)")
     dmap = torch.cdist(coords.unsqueeze(0), coords.unsqueeze(0),