cctk.SIFile

class cctk.SIFile(ensemble, titles)

Bases: File

Class representing Supporting Information files.

titles

title of each molecule

Type:

list of str

ensemble

cctk.Ensemble of molecules to print

Type:

cctk.Ensemble

__init__(ensemble, titles)

Methods

__init__(ensemble, titles)
append_to_file(filename, text)	Appends output text to a file.
read_file(filename[, lazy])	Reads a file and parses into lines.
write_file(filename[, write_xyz, write_dir])	Write an SI file.

static append_to_file(filename, text)

Appends output text to a file.

Parameters:

• filename (str) – path to file, including name (e.g. path/to/input.gjf)

• text (str) – desired contents of file

Returns:

True if write succeeded, False otherwise

static read_file(filename, lazy=False)

Reads a file and parses into lines.

Parameters:

filename (str) – The path to the file.

Returns:

A list containing all the lines in the file.

write_file(filename, write_xyz=False, write_dir=None)

Write an SI file.

Parameters:

• filename (str) – path to the new file

• write_xyz (Bool) – whether or not to write .xyz files for each molecule

• write_dir (str) – where to write them too