#* **************************************************************************
#*
#* CDTK, Chemical Dynamics Toolkit
#* A modular system for chemical dynamics applications and more
#*
#* Copyright (C) 2011, 2012, 2013, 2014, 2015, 2016
#* Oriol Vendrell, DESY, <oriol.vendrell@desy.de>
#*
#* Copyright (C) 2017, 2018, 2019
#* Ralph Welsch, DESY, <ralph.welsch@desy.de>
#*
#* Copyright (C) 2020, 2021, 2022, 2023
#* Ludger Inhester, DESY, ludger.inhester@cfel.de
#*
#* This file is part of CDTK.
#*
#* CDTK is free software: you can redistribute it and/or modify
#* it under the terms of the GNU General Public License as published by
#* the Free Software Foundation, either version 3 of the License, or
#* (at your option) any later version.
#*
#* This program is distributed in the hope that it will be useful,
#* but WITHOUT ANY WARRANTY; without even the implied warranty of
#* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
#* GNU General Public License for more details.
#*
#* You should have received a copy of the GNU General Public License
#* along with this program. If not, see <http://www.gnu.org/licenses/>.
#*
#* **************************************************************************
import os
import os.path
import sys
from optparse import OptionParser
import CDTK.Tools.Utils as uti
[docs]
def start():
"""
Wrapper for starting the program. Needed for good unit test coding.
"""
# --------------------------------------------------------------------------
# Parse command line options
# --------------------------------------------------------------------------
parser=OptionParser()
parser.add_option('-c','--command',
dest='command',
type='str',
default=None,
help='Command line to be executed in all trj_xxx directories')
opts, args = parser.parse_args(sys.argv[1:])
if not sys.argv[1:]: # called without any option
parser.print_help()
sys.exit(0)
# --------------------------------------------------------------------------
# Obtain list of trj directories
# --------------------------------------------------------------------------
dirs = uti.getDirectoryList()
# --------------------------------------------------------------------------
# Loop over directories and execute command
# --------------------------------------------------------------------------
basedir = os.path.abspath(os.path.curdir)
for d in dirs:
os.chdir(d)
try:
os.system(opts.command)
except:
continue
os.chdir(basedir)
if __name__ == "__main__":
start()