source: util/gather_averaged_results.sh@ 201832

#!/bin/sh
#
# uses gather_results with known files

. suffix

if [ -z "$1" ];then
        echo "Usage: $0 <mol>"
        echo "where <mol> is one directory in the defaults-dir, containing pcp.*${suf} files."
        exit 1
fi

for mol in $@; do
DDir="${configdir}/$mol"
SDir=$PWD
TEX="$mol.tex"
DVI="$mol.dvi"
PS="$mol.ps"
. suffix

# start TeX-File
echo "\documentclass[11pt, a4paper]{article}" >${DDir}/$TEX
echo "\usepackage{rotating}" >>${DDir}/$TEX
echo "\usepackage{graphicx}" >>${DDir}/$TEX
echo "\usepackage{latexsym}" >>${DDir}/$TEX
echo "\usepackage{amsfonts}" >>${DDir}/$TEX
echo "\usepackage{amssymb}" >>${DDir}/$TEX
echo "\begin{document}" >>${DDir}/$TEX

# gather susceptibility, copy plot file, call gnuplot
echo "Gathering susceptibility ..."
./gather_result ${DDir}/ chi
./average_result ${DDir}/ chi 9 "${DDir}/results-chi_avg${suf}"
./average_result ${DDir}/ chi 1 "${DDir}/results-chi_iso_avg${suf}" _iso
echo "\include{results-chi}" >>${DDir}/$TEX
echo "\include{results-chi_iso}" >>${DDir}/$TEX
sed -e "s#results#results-chi#g" ${pcpdir}/util/plot-chi.plt >${DDir}/plot-chi.plt
cd ${DDir}
gnuplot plot-chi.plt 
sed -i -e "s#figure#sidewayfigure#g" results-chi.tex
cd ${SDir}

# go through all different sigmas
elementliste="H C O Si"

for type in $elementliste; do
        ion=0
        while [ -e "$DDir/2Ht/pcp.sigma_i${ion}_${type}${suf}" ]; do
                echo "Gathering shielding tensor for ion ${ion} of type ${type} ..."
                ./gather_result ${DDir}/ "sigma_i${ion}_${type}"
                sed -e "s#sigma#sigma-i${ion}-${type}#g" -e "s#results#results-sigma_i${ion}_${type}#" ${pcpdir}/util/plot-sigma.plt >${DDir}/plot-sigma_i${ion}_${type}.plt
                cd ${DDir}
                gnuplot "plot-sigma_i${ion}_${type}.plt"
                sed -i -e "s#figure#sidewayfigure#g" results-sigma_i${ion}_${type}.tex
                cd ${SDir}
                echo "\include{results-sigma_i${ion}_${type}}" >>${DDir}/$TEX
                echo "\include{results-sigma_i${ion}_${type}_iso}" >>${DDir}/$TEX
                # step on to next ion, if exists. If not, go to next type and zeroth ion
                let ion=$ion+1
        done
        if [ -e "$DDir/2Ht/pcp.sigma_i0_${type}${suf}" ]; then
                echo "Collecting shielding tensor, averaging and error estimation ..."
                ./average_result ${DDir}/ "sigma" ${type} 9 "${DDir}/results-sigma_${type}_avg${suf}"
                ./average_result ${DDir}/ "sigma" ${type} 1 "${DDir}/results-sigma_${type}_iso_avg${suf}" _iso
        fi

        ion=0
        while [ -e "$DDir/2Ht/pcp.sigma_i${ion}_${type}_rezi${suf}" ]; do
                echo "Gathering reciprocal shielding tensor for ion ${ion} of type ${type} ..."
                ./gather_result ${DDir}/ "sigma_i${ion}_${type}_rezi"
                sed -e "s#sigma#sigma-i${ion}-${type}_rezi#g" -e "s#results#results-sigma_i${ion}_${type}_rezi#" ${pcpdir}/util/plot-sigma.plt >${DDir}/plot-sigma_i${ion}_${type}_rezi.plt
                cd ${DDir}
                gnuplot "plot-sigma_i${ion}_${type}_rezi.plt"
                sed -i -e "s#figure#sidewayfigure#g" results-sigma_i${ion}_${type}_rezi.tex
                cd ${SDir}
                echo "\include{results-sigma_i${ion}_${type}_rezi}" >>${DDir}/$TEX
                echo "\include{results-sigma_i${ion}_${type}_rezi_iso}" >>${DDir}/$TEX
                # step on to next ion, if exists. If not, go to next type and zeroth ion
                let ion=$ion+1
        done
        if [ -e "$DDir/2Ht/pcp.sigma_i0_${type}_rezi${suf}" ]; then
                echo "Collecting reciprocal shielding tensor, averaging and error estimation ..."
                ./average_result ${DDir}/ "sigma" ${type} 9 "${DDir}/results-sigma_${type}_rezi_avg${suf}" "_rezi"
                ./average_result ${DDir}/ "sigma" ${type} 1 "${DDir}/results-sigma_${type}_rezi_iso_avg${suf}" "_rezi_iso"
        fi

done

# End TeX-File and call with latex
echo "\end{document}" >>${DDir}/$TEX
cd ${DDir}
latex $TEX
dvips -o $PS $DVI
cd ${SDir}
done

echo "all done."

exit 0