Classes

MoleculeLinearity(value)

An enumeration.

Functions

check_linearity(atoms[, eigen_tolerance])

Check the linearity of molecule.

check_symmetry_number(atoms)

Calculate the symmetry number of molecule.

convert_atoms_to_upper(atoms)

Rotate atoms ase NPT module requires atoms to have following upper-triangular form for cell: [[X X X] [0 X X] [0 0 X]] this method rotates atoms to make its cell upper triangular.

get_inertia_tensor(atoms)

Calculate the inertia tensor of molecule.

get_total_inertia(atoms)

Calculate the moment of inertia of molecule.