def _analyse(self, mol, rtf, prm, pdb, traj): m = FFMolecule( filename=mol, rtf=rtf, prm=prm) m.read(traj) torsions = m.getSortTorsions() print(torsions) for i in range(len(torsions[0])): # For each torsion, measure title = torsions[1][i][0] title = title + "-" + torsions[1][i][1] title = title + "-" + torsions[1][i][2] title = title + "-" + torsions[1][i][3] (r, theta) = self._measure_torsion(torsions[0][i], m.coords) self._plot_scatter(r, theta, title) self._plot_hist(theta, title)