def setup(self): self.traj = load_traj() self.n_frames = self.traj["XYZList"].shape[0] self.n_atoms = self.traj["XYZList"].shape[1] # RMSD from frame 0 to other frames self.target = np.array([0, 0, 0.63297522])
def setup(self): self.traj = load_traj() self.n_frames = self.traj.n_frames self.n_atoms = self.traj.n_atoms # RMSD from frame 0 to other frames self.target = np.array([0,0,0.63297522])
def setup(self): self.traj = load_traj() self.n_frames = self.traj['XYZList'].shape[0] self.n_atoms = self.traj['XYZList'].shape[1] # RMSD from frame 0 to other frames self.target = np.array([0, 0, 0.63297522])
def setUp(self): self.traj = load_traj() self.n_frames = self.traj['XYZList'].shape[0] self.n_atoms = self.traj['XYZList'].shape[1]