def apply_on_string(self, string, values_to_set=None): if values_to_set is not None: self.values = values_to_set for i in range(len(self.positions)): string = dihedral_set(string, self.positions[i], self.values[i]) return string
def apply_on_string(self, string, values_to_set=None): """Adjust the sdf string to match the values of the Torsion object. Args(required): sdf_string Args(optional): values_to_set (list) : a list of values to be set can be passed directly """ if values_to_set is not None: self.values = values_to_set for i in range(len(self.positions)): string = dihedral_set(string, self.positions[i], self.values[i]) return string