cctk.SIFile

class cctk.SIFile(ensemble, titles)[source]

Bases: cctk.file.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)[source]

Initialize self. See help(type(self)) for accurate signature.

Methods

__init__(ensemble, titles)

Initialize self.

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[, append])

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, append=False)[source]

Write an SI file.

Parameters
  • filename (str) – path to the new file

  • append (Bool) – whether or not to append to file