1#!/usr/local/bin/bash 2# 3# Copyright 2009-2017 The VOTCA Development Team (http://www.votca.org) 4# 5# Licensed under the Apache License, Version 2.0 (the "License"); 6# you may not use this file except in compliance with the License. 7# You may obtain a copy of the License at 8# 9# http://www.apache.org/licenses/LICENSE-2.0 10# 11# Unless required by applicable law or agreed to in writing, software 12# distributed under the License is distributed on an "AS IS" BASIS, 13# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 14# See the License for the specific language governing permissions and 15# limitations under the License. 16# 17 18if [[ $1 = "--help" ]]; then 19cat <<EOF 20${0##*/}, version %version% 21This script calcs the pressure for lammps and writes it to outfile 22 23Usage: ${0##*/} outfile 24 25Used external packages: lammps 26EOF 27 exit 0 28fi 29 30[[ -z $1 ]] && die "${0##*/}: Missing argument" 31 32p_file="$(csg_get_property cg.inverse.lammps.pressure_file)" 33 34[[ -f ${p_file} ]] || die "${0##*/}: pressure file '${p_file}' doesn't exist" 35 36p_now=$(awk 'NR > 1 {avg += $1} END {printf "%.16f\n", avg/(NR-1)}' ${p_file}) || die "${0##*/}: pressure averaging failed" 37echo "Pressure=${p_now}" > "$1" 38