source: util/src/SortByRings.sh.in@ a3ffb44

#!@SHELL@
#
# Uses molecuilder's DFS to find rings and creates map for sorting molecules first by atom number, then by number of rings and finally sorts the lines of the fail accordingly

exec_prefix="@prefix@"
database="@bindir@"
MOLECUILDER="@bindir@/molecuilder"

if [ -z $1 ]; then
        echo "Usage: $0 <file>"
        exit 1
else
        file=$1
fi

echo "Creating mapping ... "
echo -e "#Nr.\tMolecule\tNo.rings\tMinLength\tMaxLength\tAtoms" >MoleculesRing.dat
nr=1
for i in *.xyz; do 
        mol=${i/.xyz/}
        atoms=`head -n 1 $i | sed -e "s#\([0-9]*\).*#\1#"`
        echo "Current molecule: ${mol}" 
        echo -e -n "$nr\t$mol\t" >>MoleculesRing.dat
        rings=(`${MOLECUILDER} ${mol}/${mol}.conf  -e ${database} -c 5. 5. 5. -D 2. 2>/dev/null | grep -E "Found ring contains" | awk -F" of " {'print $2'} | awk -F"." {'print $1'}`)
        i=0
        Max=0
        Min=1000
        while [ $i -lt ${#rings[@]} ]; do
                if [ $Max -lt ${rings[$i]} ]; then
                        Max=${rings[$i]}
                fi
                if [ $Min -gt ${rings[$i]} ]; then
                        Min=${rings[$i]}
                fi
                let i=$i+1
        done
        if [ ! $Max -eq $Min ]; then            # there were no rings at all
                Min=0
        fi
        echo -e -n "${#rings[@]}\t$Max\t$Min\t$atoms\n" >>MoleculesRing.dat
        let nr=$nr+1
done
sort -g -t $'\t' +2 -3 +3n -4 +4n -5 +5n -6 MoleculesRing.dat > MoleculesRingSorted.dat

# now parsing file
rm -f ${file}_sorted
OLDIFS=$IFS
IFS='
'
lines=(`cat <$file`)
map=(`cat <MoleculesRingSorted.dat`)
i=1
echo "${lines[0]}" >>${file}_sorted
while [ $i -lt ${#lines[@]} ]; do
        #echo "lines: ${lines[$i]}"
        #echo "Map: ${map[$i]} -> $i"
        let j=`echo ${map[$i]}  | awk -F" " {'print $1'}`
        name=`echo "${lines[$j]}" | awk -F" " {'print $2'}`
        echo -e -n "$i\t$name\t" >> ${file}_sorted
        echo "${lines[$j]}" | sed -e "s#[0-9]*\t[0-9a-zA-Z,_\-]*\t##" >>${file}_sorted
        let i=$i+1
done
IFS=$OLDIFS



exit 0