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|
#! /bin/sh
#------------------------------------------------------------------------------
#$Author: antanas $
#$Date: 2021-08-01 23:10:01 +0300 (Sun, 01 Aug 2021) $
#$Revision: 8845 $
#$URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/cod-tools/tags/v3.7.0/scripts/codcif2sdf $
#------------------------------------------------------------------------------
#*
#* Convert CIFs with crystal description (similar to those obtained from
#* the COD) to an SDF file with a molecule description.
#* Intended to be suitable for upload to PubChem.
#*
#* USAGE:
#* $0 --options < file1.cif
#* $0 --options file1.cif
#* $0 --options file1.cif file2*.cif
#**
TMP_DIR="${TMPDIR}"
set -ue
## set -x
script() { echo "# $*"; cat; }
setvar() { eval $1="'$3'"; }
setvar FILES = ""
setvar BASENAME = "`basename $0`"
setvar IGNORE_BUMPS_OPT = ""
#* OPTIONS:
#* -i, --ignore-bumps
#* Ignore atomic bumps while running cif_molecule.
#*
#* --tmp-dir /tmp
#* Use the specified temporary directory (default: '/tmp').
#*
#* --help, --usage
#* Output a short help message (this message) and exit.
#* --version
#* Output version information and exit.
#**
while [ $# -gt 0 ]
do
case $1 in
-i|--ignore-bumps|--ignore-bump|--ignore-bum|--ignore-bu|--ignore-b|\
--ignore|--ignor|--igno|--ign|--ig|--i)
IGNORE_BUMPS_OPT="-i"
;;
--tmp-dir|--tmp-di|--tmp-d|--tmp|--tm|--t)
TMP_DIR="$2"
shift
;;
--options|--option|--optio|--opti|--opt|--op|--o)
echo "$(basename "$0"):: The '--options' option is a placeholder."
echo "$(basename "$0"):: It should be replaced by one of the following options:"
awk '/#\* OPTIONS:/,/#\*\*/ {
sub("OPTIONS:", "");
sub("^ *#[*]?[*]?", "");
gsub("\\$0","'"$0"'");
print $0
}' "$0"
exit
;;
--help|--hel|--he|--h|--usage)
awk '/#\*/,/#\*\*/ {
sub("^ *#[*]?[*]?", "");
gsub("\\$0","'"$0"'");
print $0
}' "$0"
exit
;;
--version)
$(dirname $0)/cod-tools-version
exit
;;
-*) echo "`basename $0`:: ERROR, unknown option '$1'." >&2 ; exit 1 ;;
*) FILES="$FILES '$1'" ;;
esac
shift
done
## echo ${FILES}
eval set -- "${FILES}"
test -n "${FILES}" && FILES="-"
test -z "${TMP_DIR}" && TMP_DIR="/tmp"
TMP_DIR="${TMP_DIR}/tmp-${BASENAME}-$$"
mkdir "${TMP_DIR}"
TMP_SPLIT_DIR="${TMP_DIR}/split"
mkdir ${TMP_SPLIT_DIR}
TMP_CIF="${TMP_DIR}/-"
## set -x
for CIF in ${1+"$@"}
do
if [ ${CIF} = "-" ]
then
echo $0: $CIF: reading CIF from STDIN... >&2
cat > ${TMP_CIF}
CIF=${TMP_CIF}
else
if [ ! -e ${CIF} ]
then
echo $0: $CIF: file does not exist. >&2
continue
fi
fi
cif_molecule \
--preserve-stoichiometry \
--one-datablock-output \
--split-disorder-groups \
--largest-molecule-only \
${IGNORE_BUMPS_OPT} \
"${CIF}" \
| molcif2sdf --cod-cif "${CIF}" --tmp-dir "${TMP_DIR}"
done
## set -x
rm -rf "${TMP_DIR}"
|
