diff --git a/ipsuite/analysis/model/predict.py b/ipsuite/analysis/model/predict.py index ed7dfa3a..fa052f73 100644 --- a/ipsuite/analysis/model/predict.py +++ b/ipsuite/analysis/model/predict.py @@ -324,7 +324,7 @@ def get_data(self): pred_forces = [a.get_forces() for a in self.y] pred_forces = np.array(pred_forces) * 1000 - forces_uncertainty = [x.calc.results["forces_uncertainty"] for x in self.y] + forces_uncertainty = [a.calc.results["forces_uncertainty"] for a in self.y] forces_uncertainty = np.array(forces_uncertainty) * 1000 self.content["forces_true"] = np.reshape(true_forces, (-1,)) @@ -332,10 +332,10 @@ def get_data(self): self.content["forces_unc"] = np.reshape(forces_uncertainty, (-1,)) if "forces_ensemble" in self.y[0].calc.results.keys(): - n_ens = self.y[0].calc.results["forces_ensemble"].shape[0] + n_ens = self.y[0].calc.results["forces_ensemble"].shape[2] forces_ensemble = [ - np.reshape(x.calc.results["forces_ensemble"], (n_ens, -1)) - for x in self.y + np.reshape(a.calc.results["forces_ensemble"], (n_ens, -1)) + for a in self.y ] forces_ensemble = np.array(forces_ensemble) * 1000 forces_ensemble = np.transpose(forces_ensemble, (0, 2, 1))