Changes in / [6d789df:68f03d]


Ignore:
Location:
tests/Tesselations
Files:
26 added
105 deleted
17 edited

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Added
Removed

  • tests/Tesselations/1_2-dimethoxyethane.test

    r6d789df r68f03d  
    66set -e
    77
    8 for radius in 1.5 2 2.5 3 3.5 4 25; do
    9   Tesselation_run 0 $radius
    10 done
     8Tesselation_run 0 4.

  • tests/Tesselations/1_2-dimethylbenzene.test

    r6d789df r68f03d  
    66set -e
    77
    8 for radius in 1.5 2 2.5 3 3.5 4 25; do
    9   Tesselation_run 0 $radius
    10 done
     8Tesselation_run 0 4.

  • tests/Tesselations/2-methylcyclohexanone.test

    r6d789df r68f03d  
    66set -e
    77
    8 for radius in 1.5 2 2.5 3 3.5 4 25; do
    9   Tesselation_run 0 $radius
    10 done
     8Tesselation_run 0 4.

  • tests/Tesselations/Makefile.am

    r6d789df r68f03d  
    44benzene.test \
    55cholesterol.test \
     6cluster.test \
    67cycloheptane.test \
    78dimethyl_bromomalonate.test \
    … …  
    1314proline.test \
    1415putrescine.test \
     16round_cluster.test \
    1517tartaric_acid.test
     18#NTorus16_8.test
     19#C16_0-Torus.test

  • tests/Tesselations/N_N-dimethylacetamide.test

    r6d789df r68f03d  
    66set -e
    77
    8 for radius in 1.5 2 2.5 3 3.5 4 25; do
    9   Tesselation_run 0 $radius
    10 done
     8Tesselation_run 0 4.

  • tests/Tesselations/benzene.test

    r6d789df r68f03d  
    66set -e
    77
    8 for radius in 1.5 2 2.5 3 3.5 4 25; do
    9   Tesselation_run 0 $radius
    10 done
     8Tesselation_run 0 4.

  • tests/Tesselations/cholesterol.test

    r6d789df r68f03d  
    66set -e
    77
    8 for radius in 1.5 2 2.5 3 3.5 4 25; do
    9   Tesselation_run 0 $radius
    10 done
     8Tesselation_run 0 4.

  • tests/Tesselations/cycloheptane.test

    r6d789df r68f03d  
    66set -e
    77
    8 for radius in 1.5 2 2.5 3 3.5 4 25; do
    9   Tesselation_run 0 $radius
    10 done
     8Tesselation_run 0 4.

  • tests/Tesselations/defs.in

    r6d789df r68f03d  
    2424if $need_testdir
    2525then
    26         if $testdir_exists; then
    27                 rm -rf $testdir
     26        if $testdir_exists; then :; else
     27                mkdir $testdir
     28                CLEANUP="$CLEANUP; rmdir $testdir"
    2829        fi
    29         mkdir $testdir
    30         CLEANUP="$CLEANUP; rm -rf $testdir"
    31         cp -r @srcdir@/$testdir/* $testdir/
     30        cp  @srcdir@/$testdir/* $testdir/
    3231        cd $testdir
    3332        CLEANUP="rm -f stderr stdout diffstderr diffstdout; cd ..; $CLEANUP"
    … …  
    5251        FILENAME="NonConvexEnvelope"
    5352        exitcode=0
    54         cd $RADIUS
    55         #echo "Current dir is `pwd`, calling $MOLECUILDER $mol.conf -e $exec_prefix -p ../$mol.xyz -N $RADIUS $FILENAME."
     53        #echo "Current dir is `pwd`, calling $MOLECUILDER $mol.conf -e $exec_prefix -p $mol.xyz -c 5. 5. 5. -N $RADIUS $FILENAME."
    5654        if [ -e $mol.dbond ]; then
    57                 $MOLECUILDER $mol.conf -e $exec_prefix -p ../$mol.xyz -A $mol.dbond -N $RADIUS $FILENAME 2>stderr >stdout || exitcode=$?
     55                $MOLECUILDER $mol.conf -e $exec_prefix -p $mol.xyz -c 5. 5. 5. -A $mol.dbond -N $RADIUS $FILENAME 2>stderr >stdout || exitcode=$?
    5856        else
    59                 $MOLECUILDER $mol.conf -e $exec_prefix -p ../$mol.xyz -N $RADIUS $FILENAME 2>stderr >stdout || exitcode=$?
     57                $MOLECUILDER $mol.conf -e $exec_prefix -p $mol.xyz -c 5. 5. 5. -N $RADIUS $FILENAME 2>stderr >stdout || exitcode=$?
    6058        fi
    61         #echo "Molecuilder done with exitcode $exitcode."
    6259        #cat stderr
    6360        #cat stdout
    64         diff ${FILENAME}.dat ../@srcdir@/$mol/$2/${FILENAME}-$mol.dat 2>diffstderr >diffstdout || exitcode=$?
    65         #echo "Diff done with exitcode $exitcode."
    66         #cat diffstderr
    67         #cat diffstdout
    68         cd ..
     61        #diff ${FILENAME}.dat @srcdir@/$mol/${FILENAME}-$mol.dat 2>diffstderr >diffstdout || exitcode=$?
    6962        test $exitcode = $expected_exitcode || exit 1
    7063}

  • tests/Tesselations/dimethyl_bromomalonate.test

    r6d789df r68f03d  
    66set -e
    77
    8 for radius in 1.5 2 2.5 3 3.5 4 25; do
    9   Tesselation_run 0 $radius
    10 done
     8Tesselation_run 0 4.

  • tests/Tesselations/glucose.test

    r6d789df r68f03d  
    66set -e
    77
    8 for radius in 1.5 2 2.5 3 3.5 4 25; do
    9   Tesselation_run 0 $radius
    10 done
     8Tesselation_run 0 4.

  • tests/Tesselations/heptan.test

    r6d789df r68f03d  
    66set -e
    77
    8 for radius in 1.5 2 2.5 3 3.5 4 25; do
    9   Tesselation_run 0 $radius
    10 done
     8Tesselation_run 0 4.

  • tests/Tesselations/isoleucine.test

    r6d789df r68f03d  
    66set -e
    77
    8 for radius in 1.5 2 2.5 3 3.5 4 25; do
    9   Tesselation_run 0 $radius
    10 done
     8Tesselation_run 0 4.

  • tests/Tesselations/neohexane.test

    r6d789df r68f03d  
    66set -e
    77
    8 for radius in 1.5 2 2.5 3 3.5 4 25; do
    9   Tesselation_run 0 $radius
    10 done
     8Tesselation_run 0 4.

  • tests/Tesselations/proline.test

    r6d789df r68f03d  
    66set -e
    77
    8 for radius in 1.5 2 2.5 3 3.5 4 25; do
    9   Tesselation_run 0 $radius
    10 done
     8Tesselation_run 0 4.

  • tests/Tesselations/putrescine.test

    r6d789df r68f03d  
    66set -e
    77
    8 for radius in 1.5 2 2.5 3 3.5 4 25; do
    9   Tesselation_run 0 $radius
    10 done
     8Tesselation_run 0 4.

  • tests/Tesselations/tartaric_acid.test

    r6d789df r68f03d  
    66set -e
    77
    8 for radius in 1.5 2 2.5 3 3.5 4 25; do
    9   Tesselation_run 0 $radius
    10 done
    11 
     8Tesselation_run 0 4.
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