source: util/gather_all_results.sh@ cfaf42

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

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

elementliste="H C O Si"
. suffix


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

        # 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 ${DDir}/ chi
        echo "\include{results-chi}" >>${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#^ \(.*\) \(.*\) i#\1\t\2#" results-chi_iso${suf}
        sed -i -e "s#figure#sidewayfigure#g" results-chi.tex
        cd ${SDir}

        # build ecut list and search for first Ht
        i=1
        firstecut=""
        while   [ "$i" -lt 128 ]; do
                if [ -e "$DDir/${i}Ht/pcp.spread.all" ]; then
                        ecuts="$ecuts $i"
                        # Mark the first
                        if [ -z "$firstecut" ]; then
                                firstecut="$i"
                        fi
                fi
                let i=$i+1
        done

        # go through all different sigmas
        for type in $elementliste; do
                ion=0
                while [ -e "$DDir/${firstecut}Ht/pcp.sigma_i${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#^ \(.*\) \(.*\) i#\1\t\2#" results-sigma_i${ion}_${type}_iso${suf}
                        sed -i -e "s#figure#sidewayfigure#g" results-sigma_i${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 "$DDir/${firstecut}Ht/pcp.sigma_i0_${type}${suf}" ]; then
                        echo "Collecting shielding tensor, averaging and error estimation ..."
                        # ./average_result <molecule dir> <variable> <element> <columns> <destfile> [SUFFIX]
                        ./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 "$DDir/${firstecut}Ht/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#^ \(.*\) \(.*\) i#\1\t\2#" results-sigma_i${ion}_${type}_rezi_iso${suf}
                        sed -i -e "s#figure#sidewayfigure#g" results-sigma_i${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 "$DDir/${firstecut}Ht/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

        # 2D-Vektorplots der verschiedenen Prozess zusammenfuehren
        RES="$DDir/pcp.current${suf}"
        DATE="`date`"
        echo "# Results of 2d current vector plot of molecule ${mol}, gathered on $date" >$RES

        index=0
        axis=-1
        node=-1
        for i in $ecuts; do
                cpu=0
                while [ -e "$DDir/${i}Ht/pcp.current_proc${cpu}${suf}" ]; do
                        # Give each block a header and grep info therefrom
                        if [ "$cpu" == "0" ]; then
                                echo "# Result of ${i} Hartree calculations" >>$RES
                                axis=`head -n 1 "$DDir/${i}Ht/pcp.current_proc${cpu}${suf}" | awk -F"_" {'print $2'} | awk -F" " {'print $1'}`
                                grid=`head -n 1 "$DDir/${i}Ht/pcp.current_proc${cpu}${suf}" | awk -F"node " {'print $2'} | awk -F"," {'print $1'}`
                        fi
                        cat <"$DDir/${i}Ht/pcp.current_proc${cpu}${suf}" >>$RES
                        let cpu=$cpu+1
                done
                # Put some blank lines in between for gnuplot index to work
                if [ "$cpu" != "0" ]; then
                        echo -e -n "\n\n\n" >>$RES
                        PLOT="$DDir/pcp.current_${i}Ht.plt"
                        echo "#!/usr/local/bin/gnuplot" >$PLOT
                        echo "# set terminal postscript landscape noenhanced monochrome " >>$PLOT
                        echo "#              dashed defaultplex "Helvetica" 14" >>$PLOT
                        echo "# set output 'output.ps'" >>$PLOT
                        #echo "set terminal pslatex auxfile" >>$PLOT
                        #echo "set output \"${type}_current_${i}Ht.tex\"" >>$PLOT
                        echo "set terminal postscript enhanced color" >>$PLOT
                        echo "set output \"${mol}_current_${i}Ht.eps\"" >>$PLOT
                        echo "set mxtics 5.000000" >>$PLOT
                        echo "set mytics 5.000000" >>$PLOT
                        echo "set xtics border mirror norotate 1" >>$PLOT
                        echo "set ytics border mirror norotate 0.5" >>$PLOT
                        echo "plot '$RES' index ${index} using 1:2:3:4 with vectors title 'Stromflu\"s ${mol}, Schnittachse ${axis} bei Punkt ${grid}'" >>$PLOT
                        echo "set terminal x11" >>$PLOT
                        echo "replot" >>$PLOT
                        echo "# EOF" >>$PLOT
                        let index=$index+1
                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