pydft_qmmm.system.file_manager

Utilities for reading and writing PDB files.

Functions

load_system(*args)	Load system data from PDB files.
write_to_pdb(name, system)	Write a system to a PDB file.

pydft_qmmm.system.file_manager.load_system(*args)

Load system data from PDB files.

Parameters:

args (str) – The PDB file or list of PDB files with position, element, name, residue, residue name, chain, and lattice vector data.

Return type:

tuple[list[Atom], ndarray[tuple[Any, ...], dtype[float64]]]

Returns:

A list of atom objects and the box vectors.

pydft_qmmm.system.file_manager.write_to_pdb(name, system)

Write a system to a PDB file.

Parameters:

• name (str) – The PDB file to which the system will be written.

• system (System) – The system whose data will be written to a PDB file.

Return type:

None