Changes in / [68f03d:6d789df]


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

Legend:

Unmodified
Added
Removed

  • tests/Tesselations/1_2-dimethoxyethane.test

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

  • tests/Tesselations/1_2-dimethylbenzene.test

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

  • tests/Tesselations/2-methylcyclohexanone.test

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

  • tests/Tesselations/Makefile.am

    r68f03d r6d789df  
    44benzene.test \
    55cholesterol.test \
    6 cluster.test \
    76cycloheptane.test \
    87dimethyl_bromomalonate.test \
    … …  
    1413proline.test \
    1514putrescine.test \
    16 round_cluster.test \
    1715tartaric_acid.test
    18 #NTorus16_8.test
    19 #C16_0-Torus.test

  • tests/Tesselations/N_N-dimethylacetamide.test

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

  • tests/Tesselations/benzene.test

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

  • tests/Tesselations/cholesterol.test

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

  • tests/Tesselations/cycloheptane.test

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

  • tests/Tesselations/defs.in

    r68f03d r6d789df  
    2424if $need_testdir
    2525then
    26         if $testdir_exists; then :; else
    27                 mkdir $testdir
    28                 CLEANUP="$CLEANUP; rmdir $testdir"
     26        if $testdir_exists; then
     27                rm -rf $testdir
    2928        fi
    30         cp  @srcdir@/$testdir/* $testdir/
     29        mkdir $testdir
     30        CLEANUP="$CLEANUP; rm -rf $testdir"
     31        cp -r @srcdir@/$testdir/* $testdir/
    3132        cd $testdir
    3233        CLEANUP="rm -f stderr stdout diffstderr diffstdout; cd ..; $CLEANUP"
    … …  
    5152        FILENAME="NonConvexEnvelope"
    5253        exitcode=0
    53         #echo "Current dir is `pwd`, calling $MOLECUILDER $mol.conf -e $exec_prefix -p $mol.xyz -c 5. 5. 5. -N $RADIUS $FILENAME."
     54        cd $RADIUS
     55        #echo "Current dir is `pwd`, calling $MOLECUILDER $mol.conf -e $exec_prefix -p ../$mol.xyz -N $RADIUS $FILENAME."
    5456        if [ -e $mol.dbond ]; then
    55                 $MOLECUILDER $mol.conf -e $exec_prefix -p $mol.xyz -c 5. 5. 5. -A $mol.dbond -N $RADIUS $FILENAME 2>stderr >stdout || exitcode=$?
     57                $MOLECUILDER $mol.conf -e $exec_prefix -p ../$mol.xyz -A $mol.dbond -N $RADIUS $FILENAME 2>stderr >stdout || exitcode=$?
    5658        else
    57                 $MOLECUILDER $mol.conf -e $exec_prefix -p $mol.xyz -c 5. 5. 5. -N $RADIUS $FILENAME 2>stderr >stdout || exitcode=$?
     59                $MOLECUILDER $mol.conf -e $exec_prefix -p ../$mol.xyz -N $RADIUS $FILENAME 2>stderr >stdout || exitcode=$?
    5860        fi
     61        #echo "Molecuilder done with exitcode $exitcode."
    5962        #cat stderr
    6063        #cat stdout
    61         #diff ${FILENAME}.dat @srcdir@/$mol/${FILENAME}-$mol.dat 2>diffstderr >diffstdout || exitcode=$?
     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 ..
    6269        test $exitcode = $expected_exitcode || exit 1
    6370}

  • tests/Tesselations/dimethyl_bromomalonate.test

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

  • tests/Tesselations/glucose.test

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

  • tests/Tesselations/heptan.test

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

  • tests/Tesselations/isoleucine.test

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

  • tests/Tesselations/neohexane.test

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

  • tests/Tesselations/proline.test

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

  • tests/Tesselations/putrescine.test

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

  • tests/Tesselations/tartaric_acid.test

    r68f03d r6d789df  
    66set -e
    77
    8 Tesselation_run 0 4.
     8for radius in 1.5 2 2.5 3 3.5 4 25; do
     9  Tesselation_run 0 $radius
     10done
     11
Note: See TracChangeset for help on using the changeset viewer.