Io script

thmd.io.script

This module contains functions to read/write some specific scripts.

Functions:

• read_lines –

  Function to read lines in a script that match some KEY_WORDs.

• read_plumed_block –

  Function to read block_command in PLUMED script.

• write_lines –

  Funtion to write a list of strings into file.

• write_list –

  Funtion to write a list of strings into file.

read_lines(file_name: str, keywords: list = [])

Function to read lines in a script that match some KEY_WORDs.

Parameters:

• file_name (str) –

  a text file of any format.

• keywords (list, default: [] ) –

  list-of-Keywords to extract a line, ex: METAD, LOGMFD. Default to [], mean read all lines.

Returns:

• lines ( list ) –

  a list of lines.

• rest_lines ( list ) –

  a list of rest lines.

read_plumed_block(file_name: str, block_name: str = ' ') -> list

Function to read block_command in PLUMED script.

Parameters:

• file_name (str) –

  a text file of PLUMED format.

• block_name (str, default: ' ' ) –

  block command in PLUMED, ex: METAD, LOGMFD

Returns:

• lines ( list ) –

  block_of_commandlines

write_lines(filename: str, lines: list)

Funtion to write a list of strings into file.

Parameters:

• filename (str) –

  file name.

• lines (list) –

  list of strings.

write_list(lines: list, filename: str)

Funtion to write a list of strings into file.

Parameters:

• filename (str) –

  file name.

• lines (list) –

  list of strings.