Class Internal_selection

The fast structural selection object.

Instance Methods

__init__(self)
Set up the object.

add_atom(self, mol_index=None, atom_index=None)
Add an atom index to the object.

add_mol(self, mol_index=None)
Add a molecule index to the object.

count_atoms(self)
Return the number of atoms in the selection.

int, int loop(self)
Fast loop over all molecule and atom indices.

int mol_loop(self)
Fast loop over all molecule indices.

Method Details

add_atom(self, mol_index=None, atom_index=None)

Add an atom index to the object.

Parameters:

• mol_index (int) - The index of the molecule.
• atom_index (int) - The index of the atom.

add_mol(self, mol_index=None)

Add a molecule index to the object.

Parameters:

• mol_index (int) - The index of the molecule.

loop(self)

Fast loop over all molecule and atom indices.

Returns: int, int

The molecule and atom index pairs for all atoms.

mol_loop(self)

Fast loop over all molecule indices.

Returns: int

The molecule index.