5.29.2. io.pdb.write_pdb

eminus.io.pdb.write_pdb(obj, filename, fods=None, elec_symbols=('X', 'He'), trajectory=False)

Generate PDB files from atoms objects.

See create_pdb_str() for more information about the PDB file format.

Parameters:

• obj – Atoms or SCF object.

• filename – PDB output file path/name.

Keyword Arguments:

• fods – FOD coordinates to write.

• elec_symbols – Identifier for up and down FODs.

• trajectory – Allow appending to a file to create trajectories.