diff --git a/clusttraj/io.py b/clusttraj/io.py index 989cfa5..dbaaa8b 100644 --- a/clusttraj/io.py +++ b/clusttraj/io.py @@ -102,6 +102,10 @@ def __str__(self) -> str: if self.final_kabsch: return_str += "Using final Kabsch rotation before computing RMSD\n" return_str += f"Number of solute atoms: {self.solute_natoms}\n" + if self.weight_solute: + return_str += f"Weight of the solute atoms: {self.weight_solute}\n" + else: + return_str += "Unweighted RMSD according to solute/solvent.\n" else: return_str += "\nReordering all atom at the same time\n"