source: util/average_result.sh@ cfaf42

#!/bin/sh
#
# Averages over all ion types

. suffix

if [ -z "$2" ]; then
        echo "Usage: $0 <molecule dir> <variable> [element] <columns> <destfile> [SUFFIX]"
        echo "e.g. ./$0 ../defaults/C2H6 sigma C 4 _rezi"
        echo "would extract sigma for all ions of type carbon, column 1 to 4 of reciprocal calculation out of dir ../defaults/C2H6"
        exit 1
fi

# gather possible ecuts
case $2 in
        "sigma")
                if [ -z "$5" ]; then
                        echo "Usage: $0 <molecule dir> <variable> <element> <columns> <destfile> [SUFFIX]"
                        echo "e.g. ./$0 ../defaults/C2H6 sigma C 4 result${suf} _rezi"
                        echo "would extract sigma for all ions of type carbon, column 1 to 4 of reciprocal calculation out of dir ../defaults/C2H6"
                        exit 1
                fi

                RES="$5"
                SUFFIX="$6"
                ecuts="`awk -F' ' {'print $1'}  ${1}/results-${2}_i0_${3}${SUFFIX}${suf} | grep -v ^#`"

                i=-1
                FILES=""
                while   [ "$i" -lt 200 ]; do
                        let i=$i+1
                        if [ -e "${1}/results-${2}_i${i}_${3}${SUFFIX}${suf}" ];then
                                FILES="$FILES ${1}/results-${2}_i${i}_${3}${SUFFIX}${suf}"
                        fi
                done
                i=1
                columns="1"
                while   [ "$i" -lt "$4" ]; do
                        let i=$i+1
                        columns="$columns $i"
                done
        ;;
        "chi")
                echo "You can't average chi, it's for the whole molecule!"
                exit 1
        ;;
        "seed"|"vol")
                if [ "$2" == "seed" ]; then
                        type="Seed"
                        if [ -z "$5" ]; then
                                echo "Usage: $0 <molecule dir> <variable> <element> <columns> <destfile> [SUFFIX]"
                                echo "e.g. $0 ${configdir}/tms/ seed chi 9 pcp.chi_seed${suf}"
                                echo "     $0 ${configdir}/tms/ seed H 9 results-sigma_H_rezi_avg_seed${suf} _rezi"
                                echo "     $0 ${configdir}/tms/ seed C 9 results-sigma_C_rezi_avg_seed${suf} _rezi"
                                echo "would extract sigma C columns 1 to 9 from dir $1 for all found seeds, averaging it and putting average and standard deviation into $5"
                                exit 1
                        fi
                else
                        type="au"
                        if [ -z "$5" ]; then
                                echo "Usage: $0 <molecule dir> <variable> <element> <columns> <destfile> [SUFFIX]"
                                echo "e.g. $0 ${configdir}/tms/ vol chi 9 pcp.chi_vol${suf}"
                                echo "     $0 ${configdir}/tms/ vol H 9 results-sigma_H_rezi_avg_vol${suf} _rezi"
                                echo "     $0 ${configdir}/tms/ vol C 9 results-sigma_C_rezi_avg_vol${suf} _rezi"
                                echo "would extract sigma C columns 1 to 9 from dir $1 for all found volumes, averaging it and putting average and standard deviation into $5"
                                exit 1
                        fi
                fi


                if [ "$3" == "chi" ]; then
                        variable="chi"
                else
                        variable="sigma"
                fi
                
                #  Generate "_seed"/"_vol" files and gather in a list for averager      
                RES="$1/$5"
                SUFFIX="$6"
                FILES=""
                case $variable in
                        "chi")
                                rm -f "$RES"
                                j=1
                                FILES=""
                                while [ "$j" -lt 100 ]; do
                                        if [ -e "$1/${j}${type}/pcp.chi${SUFFIX}${suf}" ]; then
                                                tail -n 1 "$1/${j}${type}/pcp.chi${SUFFIX}${suf}" | awk -F"\t" {"print $j"'"\t"$2"\t"$3"\t"$4"\t"$5"\t"$6"\t"$7"\t"$8"\t"$9"\t"$10'} >>"$RES"
                                        fi
                                        let j=$j+1
                                done
                                exit 0
                                i=1
                                columns="1"
                                while   [ "$i" -lt "$4" ]; do
                                        let i=$i+1
                                        columns="$columns $i"
                                done
                        ;;
                        "sigma")
                                i=0
                                while   [ "$i" -lt 200 ]; do
                                        rm -f "$1/pcp.sigma_i${i}_${3}${SUFFIX}_${2}${suf}"
                                        j=1
                                        while [ "$j" -lt 100 ]; do
                                                if [ -e "$1/${j}${type}/pcp.sigma_i${i}_${3}${SUFFIX}${suf}" ]; then
                                                        if [ "$i" == 0 ]; then
                                                                ecuts="$ecuts $j"
                                                        fi
                                                        tail -n 1 "$1/${j}${type}/pcp.sigma_i${i}_${3}${SUFFIX}${suf}" | awk -F"\t" {"print $j"'"\t"$2"\t"$3"\t"$4"\t"$5"\t"$6"\t"$7"\t"$8"\t"$9"\t"$10'} >>"$1/pcp.sigma_i${i}_${3}${SUFFIX}_${2}${suf}"
                                                fi
                                                let j=$j+1
                                        done
                                        if [ -e "$1/pcp.sigma_i${i}_${3}${SUFFIX}_${2}${suf}" ];then
                                                FILES="$FILES ${1}/pcp.sigma_i${i}_${3}${SUFFIX}_${2}${suf}"
                                        fi
                                        let i=$i+1
                                done
                                i=1
                                columns="1"
                                while   [ "$i" -lt "$4" ]; do
                                        let i=$i+1
                                        columns="$columns $i"
                                done
                        ;;
                esac
        ;;
        *)
        echo "Unknown variable"
        exit 1
        ;;
esac

#echo $ecuts
#exit 1
AVERAGER=${bindir}/stochastik
DATE="`date`"

# empty result file and start with header
echo "# Results averaged for element ${2} on $DATE" >$RES
for i in $ecuts; do
        echo -e -n "Averaging ${i} ... "
        #echo $FILES
        echo -e -n "${i}\t" >>$RES
        for col in $columns; do
                echo -n `${AVERAGER} ${col} $i ${FILES} | awk -F"\t" {'print $1'}` >>$RES
                echo -e -n "\t" >>$RES
        done
        for col in $columns; do
                echo -n `${AVERAGER} ${col} $i ${FILES} | awk -F"\t" {'print $2'}` >>$RES
                echo -e -n "\t" >>$RES
        done
        echo -e -n "\n" >>$RES
        echo -e -n "done\n"
done

exit 0