g09-mulliken-charges.zsh

#!/usr/bin/env zsh
set  -f
#
# Gaussian09 Mulliken charge for specific atom
#

function g09-mulliken-charges()
{
	if [[ $(${GAUSSIAN_TOOLS_DIRECTORY:-$HOME/bin}/g09-revision.zsh "${1}") == "Gaussian 09, Revision D.01" ]]
	then # using Gaussian 09, Revision D.01

		if [[ -z "${2}" ]]
		then # all Mulliken charges are requested

			data=$(
				awk '/Mulliken charges and spin densities:/,/Sum of Mulliken charges/ { print }' "${1}" |\
					head -n -1 |\
					/usr/bin/tail -r |\
					sed -n '1,/               1          2/p' |\
					head -n -1 |\
					/usr/bin/tail -r |\
					awk '{print $2, $3}' |\
					column -t
			)

		else # Mulliken charges of a specific atom are requested

			data=$(
				awk '/Mulliken charges and spin densities:/,/Sum of Mulliken charges/ { print }' "${1}" |\
					head -n -1 |\
					/usr/bin/tail -r |\
					sed -n '1,/               1          2/p' |\
					head -n -1 |\
					/usr/bin/tail -r |\
					awk -v atom="${2}" '$0 ~ atom {print $3}'
			)

		fi

	elif [[ $(${GAUSSIAN_TOOLS_DIRECTORY:-$HOME/bin}/g09-revision.zsh "${1}") == "Gaussian 09, Revision C.01" ]]
	then # using Gaussian 09, Revision C.01

		if [[ -z "${2}" ]]
		then # all Mulliken charges are requested

			data=$(
				awk '/Mulliken atomic charges:/,/Sum of Mulliken atomic charges/ { print }' "${1}" |\
					head -n -1 |\
					/usr/bin/tail -r |\
					sed -n '1,/             1/p' |\
					head -n -1 |\
					/usr/bin/tail -r |\
					awk '{print $2, $3}' |\
					column -t
			)

		else # Mulliken charges of a specific atom are requested

			data=$(
				awk '/Mulliken atomic charges:/,/Sum of Mulliken atomic charges/ { print }' "${1}" |\
					head -n -1 |\
					/usr/bin/tail -r |\
					sed -n '1,/             1/p' |\
					head -n -1 |\
					/usr/bin/tail -r |\
					awk -v atom="${2}" '$0 ~ atom {print $3}'
			)
		fi
	else # perhaps unsupported?
		data="Gaussian revision unsupported"
	fi

	"${GAUSSIAN_TOOLS_DIRECTORY:-$HOME/bin}/g09-data-test.zsh" "$data"
}

# g09-mulliken-charges file [atom]
g09-mulliken-charges "${1}" "${2}"