pydft_qmmm.utils.logging

Utilities for logging energies and positions and related types.

Functions

make_csv_handler(output_directory[, ...])	Create a handler for logging to CSV files.
make_dcd_handler(output_directory[, ...])	Create a handler for logging to DCD files.
make_file_handler(output_directory, suffix, ...)	Create a handler for logging to files.
make_log_handler(output_directory[, ...])	Create a handler for logging to log files.

pydft_qmmm.utils.logging.make_csv_handler(output_directory, decimal_places=3, interval=1)

Create a handler for logging to CSV files.

Parameters:

• output_directory (str) – A directory where records are written.

• decimal_places (int, default: 3) – The number of decimal places to include when logging to a CSV file.

• interval (int, default: 1) – The interval at which to write logs in terms of simulation steps.

Return type:

Handler

Returns:

A CSV file handler.

pydft_qmmm.utils.logging.make_dcd_handler(output_directory, interval=1, timestep=1)

Create a handler for logging to DCD files.

Parameters:

• output_directory (str) – A directory where records are written.

• interval (int, default: 1) – The interval at which to write logs in terms of simulation steps.

• timestep (int | float, default: 1) – The timestep (\(\mathrm{fs}\)) of the simulation.

Return type:

Handler

Returns:

A DCD file handler.

pydft_qmmm.utils.logging.make_file_handler(output_directory, suffix, formatter, filter_)

Create a handler for logging to files.

Parameters:

• output_directory (str) – A directory where records are written.

• suffix (str) – A file extension.

• formatter (Formatter) – A formatter to apply to records.

• filter – A filter to apply to records.

• filter_ (Filter)

Return type:

Handler

Returns:

The file handler applying the specified filters and formatters.

pydft_qmmm.utils.logging.make_log_handler(output_directory, decimal_places=3, interval=1)

Create a handler for logging to log files.

Parameters:

• output_directory (str) – A directory where records are written.

• decimal_places (int, default: 3) – The number of decimal places to include when logging to a log file.

• interval (int, default: 1) – The interval at which to write logs in terms of simulation steps.

Return type:

Handler

Returns:

A log file handler.

Classes

DCDHandler(filename, interval, timestep[, mode])	Handler for writing position data to a DCD file.
EnergyRecord(name, level, pathname, lineno, ...)	A log record with an energy data.
FrameRecord(name, level, pathname, lineno, ...)	A log record with a frame data.
Loggable([output_directory, log_write, ...])	A mix-in for generating logging handlers.
PositionRecord(name, level, pathname, ...[, ...])	A log record with an position data.
PyDFTQMMMCSVFormatter([fmt, datefmt, style, ...])	Logging formatter that formats energy outputs to CSV files.
PyDFTQMMMEnergyFilter(interval)	Logging filter that grabs logs with an energy attribute.
PyDFTQMMMIntervalFilter(interval)	Logging filter that grabs logs at a given interval.
PyDFTQMMMLogFormatter([fmt, datefmt, style, ...])	Logging formatter that formats energy outputs to log files.
PyDFTQMMMPositionFilter(interval)	Logging filter that grab logs with position data.