Usage - command lineΒΆ
MAICoS can be used directly from the command line (cli). Using cli instead of a Jupyter
notebook can sometimes be more comfortable, particularly for lengthy analysis. The cli
in particular is handy because it allows for updating the analysis results during the
run. You can specify the number of frames after the output is updated with the
-concfreq
flag. See below for details.
Note that in this documentation, we almost exclusively describe the use of MAICoS from the python interpreter, but all operations can be equivalently performed from the cli.
#!/bin/bash
# -*- Mode: bash; tab-width: 4; indent-tabs-mode:nil; coding:utf-8 -*-
#
# Copyright (c) 2024 Authors and contributors
# (see the AUTHORS.rst file for the full list of names)
#
# Released under the GNU Public Licence, v3 or any higher version
# SPDX-License-Identifier: GPL-3.0-or-later
maicos densityplanar -s slit_flow.tpr \
-f slit_flow.trr \
-atomgroup 'type OW HW'
# The density profile has been written in a file named ``density.dat`` in the current
# directory. The written file starts with the following lines
head -n 20 density.dat
# For lengthy analysis, use the ``concfreq`` option to update the result during the run
maicos densityplanar -s slit_flow.tpr \
-f slit_flow.trr \
-atomgroup 'type OW HW' \
-concfreq '10'
# The general help of MAICoS can be accessed using
maicos -h
# Package-specific page can also be accessed from the cli
maicos densityplanar -h