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#!/bin/bash
#***********************************************************************
# This file is part of OpenMolcas. *
# *
# OpenMolcas is free software; you can redistribute it and/or modify *
# it under the terms of the GNU Lesser General Public License, v. 2.1. *
# OpenMolcas is distributed in the hope that it will be useful, but it *
# is provided "as is" and without any express or implied warranties. *
# For more details see the full text of the license in the file *
# LICENSE or in <http://www.gnu.org/licenses/>. *
# *
# Copyright (C) 2020-2022, Bruno Tenorio *
#***********************************************************************
# Get the spectrum from the processed Auger_OCA.* files.
# inputs: OCA outputs in a folder
# output: spectrum.out file
# How to use:
#$ bash oca.spectrum.sh auger_outputs/ &
# where 'auger_outputs' is the directory containing the OCA output files Auger_OCA.*
# alternatively, simply use "--spec" option >> auger_main.py --spec
ORIG_DIR=$PWD
OUTDIR=$1
# Collect BE & Intensities into -> spectrum.out
for f in $(ls $OUTDIR/Auger_OCA.*); do grep "Spectrum: BE(eV) and Intensity" $f >> tmp.spectrum.out; done
cat tmp.spectrum.out | cut -b 1-42 --complement >> spectrum.out
rm tmp.spectrum.out
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