cctk.MAEFile

class cctk.MAEFile(name=None)

Bases: File

Class representing Maestro .mae files.

name

name of file

Type:

str

ensemble

Ensemble or ConformationalEnsemble object

Type:

Ensemble

__init__(name=None)

Methods

__init__([name])
append_to_file(filename, text)	Appends output text to a file.
get_molecule([num])	Returns the last molecule from the ensemble.
read_file(filename[, name])	Reads .mae file and generates a MAEFile instance.
write_file(filename, text[, overwrite_existing])	Writes output text to a 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

get_molecule(num=None)

Returns the last molecule from the ensemble.

If num is specified, returns self.ensemble.molecules[num]

classmethod read_file(filename, name=None, **kwargs)

Reads .mae file and generates a MAEFile instance.

Parameters:

• filename (str) – path to file

• name (str) – name of the file

Returns:

MAEFile object property names (list) property_values (list)

static write_file(filename, text, overwrite_existing=True)

Writes 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

• overwrite_existing (Bool) – whether any existing files should be overwritten or not

Returns:

True if write succeeded, False otherwise