source: tests/Fragmentations/defs.in@ 3738f0

# -*- shell-script -*-
# @configure_input@
# Set variables and functions to use in tests.
# This is copied from the TREMOLO project, credits Ralf Wildenhues, modified Frederik Heber.
#
case $VERBOSE in
        x*) set -x ;;
esac

pathname=$0
# next two lines not portable
basename=${pathname##*/}
#testdir=${basename%.test}
testdir=${basename%%.*}
need_testdir="test -d @srcdir@/$testdir"
testdir_exists="test -d $testdir"
EXEEXT=@EXEEXT@
# next 2 lines not portable
MOLECUILDER=${MOLECUILDER-"@abs_top_builddir@/src/molecuilder$EXEEXT"}
DEBUG=${DEBUG-false}
CLEANUP='rm -f stdout'
FRAGMENTPREFIX='BondFragment'

if $need_testdir
then
        if $testdir_exists; then
                rm -rf $testdir
        fi
        mkdir $testdir
        CLEANUP="$CLEANUP; rm -rf $testdir"
        cp -r @srcdir@/$testdir/* $testdir/
        CLEANUP="rm -f stdout; $CLEANUP"
        CLEANUP="rm -f *.conf*; rm -f ${testdir}.xyz; rm -f ${testdir}.dbond; $CLEANUP"
fi

# debug runs should keep results
if $DEBUG; then :; else
        trap 'eval "$CLEANUP"' 0 1 2 13 15
fi

# TREMOLO_run status [options...]
# Run tremolo with OPTIONS, fail if it does not exit with STATUS.
Fragmentation_run ()
{
        # $1 is exit code
        # $2 is ORDER
        # $3 is DISTANCE
        
        expected_exitcode=$1
        mol=$testdir
        ORDER=$2
        DISTANCE=$3
        FILENAME="${FRAGMENTPREFIX}"
        exitcode=0
        mkdir -p $testdir/$order
        cd $testdir/$order
        echo "Current dir is `pwd`, calling $MOLECUILDER $mol.conf --select-molecule-by-id 0 -f $FILENAME --order $ORDER --distance $DISTANCE."
        if [ -e $mol.dbond ]; then
                $MOLECUILDER -i ../$mol.xyz -A $mol.dbond --select-all-atoms --create-adjacency --select-molecule-by-id 0 -f $FILENAME --order $ORDER --distance $DISTANCE &>stdout || exitcode=$?
        else
                $MOLECUILDER -i ../$mol.xyz --select-all-atoms --create-adjacency --select-molecule-by-id 0 -f $FILENAME --order $ORDER --distance $DISTANCE $>stdout || exitcode=$?
        fi
        cat <stdout
        echo "Molecuilder done with exitcode $exitcode."
        cd ../..
        if test $exitcode = $expected_exitcode; then
                :
        else
                # Dont clean up
                CLEANUP=
                exit 1
        fi
}

# can use $LN_S

# vim:set ft=sh: