/usr/share/votca/scripts/inverse/calc_pressure_espresso.sh is in votca-csg-scripts 1.2.4-1.
This file is owned by root:root, with mode 0o755.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 | #! /bin/bash
#
# Copyright 2009-2011 The VOTCA Development Team (http://www.votca.org)
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
if [ "$1" = "--help" ]; then
cat <<EOF
${0##*/}, version %version%
This script calcs the pressure for espresso and writes it to outfile
Usage: ${0##*/} outfile
Used external packages: espresso
EOF
exit 0
fi
[[ -z $1 ]] && die "${0##*/}: Missing argument"
# Espresso config file (required for certain parameters, e.g. box size)
esp="$(csg_get_property cg.inverse.espresso.blockfile "conf.esp.gz")"
[ -f "$esp" ] || die "${0##*/}: espresso blockfile '$esp' not found"
p_file="$(critical mktemp esp.pressure.val.XXXXX)"
esp_bin="$(csg_get_property cg.inverse.espresso.pressure_command "Espresso_bin")"
[ -n "$(type -p $esp_bin)" ] || die "${0##*/}: esp_bin binary '$esp_bin' not found"
esp_script="$(critical mktemp esp.pressure.tcl.XXXXX)"
esp_success="$(critical mktemp esp.pressure.done.XXXXX)"
echo "Calculating pressure"
cat > $esp_script <<EOF
set esp_in [open "|gzip -cd $esp" r]
while { [blockfile \$esp_in read auto] != "eof" } { }
close \$esp_in
set p [analyze pressure total]
set p_out [open $p_file w]
puts \$p_out $\p
close \$p_out
set out [open $esp_success w]
close \$out
EOF
critical $esp_bin $esp_script
[ -f "$esp_success" ] || die "${0##*/}: Espresso calc pressure did not end successfully. Check log."
p_now="$(cat $p_file)"
[ -z "$p_now" ] && die "${0##*/}: Could not get pressure from simulation"
echo "${p_now}" > "$1"
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