PDBparser debug

Hekstra-Lab · May 2, 2024 · 1e1e5f3 · 1e1e5f3
1 parent 8152476
commit 1e1e5f3
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/SFC_Torch/io.py b/SFC_Torch/io.py
@@ -347,7 +347,7 @@ def orth2frac(self, orth_pos: np.ndarray) -> np.ndarray:
         Returns:
             frational coordinates, np.ndarray, [n_points, ..., 3]
         """
-        orth2frac_mat = np.array(self.unit_cell.fractionalization_matrix.tolist())
+        orth2frac_mat = np.array(self.cell.fractionalization_matrix.tolist())
         frac_pos = np.einsum("n...x,yx->n...y", orth_pos, orth2frac_mat)
         return frac_pos
 
@@ -361,7 +361,7 @@ def frac2orth(self, frac_pos: np.ndarray) -> np.ndarray:
         Returns:
             orthogonal coordinates, np.ndarray, [n_points, ..., 3]
         """
-        frac2orth_mat = np.array(self.unit_cell.orthogonalization_matrix.tolist())
+        frac2orth_mat = np.array(self.cell.orthogonalization_matrix.tolist())
         orth_pos = np.einsum("n...x,yx->n...y", frac_pos, frac2orth_mat)
         return orth_pos