ftdmp-sort-table

#!/bin/bash

function print_help_and_exit
{
cat >&2 << 'EOF'

'ftdmp-sort-table' sorts an input

Options:
    --columns                 string  *  space-separated list of signed column name
    --tolerances              string     space-separated list of tolerances, default is no tolerances
    --add-rank-column         string     name of rank column to add
    --help | -h                          flag to display help message and exit

Standard input:
    space-separated table

Standard output:
    space-separated table
    
Examples:    
    cat scoring_results_table.txt | ftdmp-sort-table --columns "-iface_energy +scscore" --tolerances "0.0 0.0"

EOF
exit 1
}

if [ -z "$1" ]
then
	print_help_and_exit
fi

if [ -z "$FTDMPDIR" ]
then
	export FTDMPDIR="$( cd -- "$( dirname -- "${BASH_SOURCE[0]}" )" &> /dev/null && pwd )"
	export PATH="${FTDMPDIR}/core/voronota/expansion_js:${FTDMPDIR}:${PATH}"
fi

command -v voronota-js &> /dev/null || { echo >&2 "Error: 'voronota-js' executable not in binaries path"; exit 1; }

COLUMNS=""
TOLERANCES=""
ADD_RANK_COLUMN=""
HELP_MODE="false"

while [[ $# > 0 ]]
do
	OPTION="$1"
	OPTARG="$2"
	shift
	case $OPTION in
	--columns)
		COLUMNS="$OPTARG"
		shift
		;;
	--tolerances)
		TOLERANCES="$OPTARG"
		shift
		;;
	--add-rank-column)
		ADD_RANK_COLUMN="$OPTARG"
		shift
		;;
	-h|--help)
		HELP_MODE="true"
		;;
	*)
		echo >&2 "Error: invalid command line option '$OPTION'"
		exit 1
		;;
	esac
done

if [ "$HELP_MODE" == "true" ]
then
	print_help_and_exit
fi

if [ -z "$COLUMNS" ]
then
	echo >&2 "Error: no columns specified"
	exit 1
fi

readonly TMPLDIR=$(mktemp -d)
trap "rm -r $TMPLDIR" EXIT

echo "$COLUMNS" | sed 's/\s/\n/g' | egrep '.' \
| while read -r COLNAME
do
	MULTIPLIER="1"
	if [[ "$COLNAME" == "-"* ]]
	then
		MULTIPLIER="-1"
	fi
	
	echo "${COLNAME} ${MULTIPLIER}"
done \
| sed 's/^-//' \
| sed 's/^+//' \
> "${TMPLDIR}/columns_info"

N_COLUMNS="$(cat "${TMPLDIR}/columns_info" | wc -l)"

if [ -n "$TOLERANCES" ]
then
	echo "$TOLERANCES" | sed 's/\s/\n/g' | egrep '.' \
	> "${TMPLDIR}/tolerances_info"
	
	N_TOLERANCES="$(cat "${TMPLDIR}/tolerances_info" | wc -l)"

	if [ "$N_COLUMNS" -ne "$N_TOLERANCES" ]
	then
		echo >&2 "Error: numbers of columns and tolerances do not match"
		exit 1
	fi
	
	paste "${TMPLDIR}/columns_info" "${TMPLDIR}/tolerances_info" > "${TMPLDIR}/full_columns_info"
else
	cat "${TMPLDIR}/columns_info" | awk '{print $1 " " $2 " 0"}' > "${TMPLDIR}/full_columns_info"
fi

{
	echo "voronota_tournament_sort('-input-file _stdin -output-file _stdout"
	echo "-columns"
	cat "${TMPLDIR}/full_columns_info" | awk '{print $1}'
	echo "-multipliers"
	cat "${TMPLDIR}/full_columns_info" | awk '{print $2}'
	echo "-tolerances"
	cat "${TMPLDIR}/full_columns_info" | awk '{print $3}'
	if [ -n "$ADD_RANK_COLUMN" ]
	then
		echo "-add-rank-column ${ADD_RANK_COLUMN}"
	fi
	echo "');"
	echo "voronota_assert_full_success('Failed to sort');"
} \
| tr '\n' ' ' \
| sed 's/$/\n/' \
> "${TMPLDIR}/sorting_script"

cat > "${TMPLDIR}/input"

if [ ! -s "${TMPLDIR}/input" ]
then
	echo >&2 "Error: no input data in stdin"
	exit 1
fi

cat "${TMPLDIR}/input" | voronota-js --no-setup-defaults "${TMPLDIR}/sorting_script" > "${TMPLDIR}/output"

if [ ! -s "${TMPLDIR}/output" ]
then
	echo >&2 "Error: no output produced"
	exit 1
fi

cat "${TMPLDIR}/output"