Action_Thermostats
        Add_AtomRandomPerturbation
        Add_FitFragmentPartialChargesAction
        Add_RotateAroundBondAction
        Add_SelectAtomByNameAction
        Added_ParseSaveFragmentResults
        AddingActions_SaveParseParticleParameters
        Adding_Graph_to_ChangeBondActions
        Adding_MD_integration_tests
        Adding_ParticleName_to_Atom
        Adding_StructOpt_integration_tests
        AtomFragments
        Automaking_mpqc_open
        AutomationFragmentation_failures
        Candidate_v1.5.4
        Candidate_v1.6.0
        Candidate_v1.6.1
        Candidate_v1.7.0
        ChangeBugEmailaddress
        ChangingTestPorts
        ChemicalSpaceEvaluator
        CombiningParticlePotentialParsing
        Combining_Subpackages
        Debian_Package_split
        Debian_package_split_molecuildergui_only
        Disabling_MemDebug
        Docu_Python_wait
        EmpiricalPotential_contain_HomologyGraph
        EmpiricalPotential_contain_HomologyGraph_documentation
        Enable_parallel_make_install
        Enhance_userguide
        Enhanced_StructuralOptimization
        Enhanced_StructuralOptimization_continued
        Example_ManyWaysToTranslateAtom
        Exclude_Hydrogens_annealWithBondGraph
        FitPartialCharges_GlobalError
        Fix_BoundInBox_CenterInBox_MoleculeActions
        Fix_ChargeSampling_PBC
        Fix_ChronosMutex
        Fix_FitPartialCharges
        Fix_FitPotential_needs_atomicnumbers
        Fix_ForceAnnealing
        Fix_IndependentFragmentGrids
        Fix_ParseParticles
        Fix_ParseParticles_split_forward_backward_Actions
        Fix_PopActions
        Fix_QtFragmentList_sorted_selection
        Fix_Restrictedkeyset_FragmentMolecule
        Fix_StatusMsg
        Fix_StepWorldTime_single_argument
        Fix_Verbose_Codepatterns
        Fix_fitting_potentials
        Fixes
        ForceAnnealing_goodresults
        ForceAnnealing_oldresults
        ForceAnnealing_tocheck
        ForceAnnealing_with_BondGraph
        ForceAnnealing_with_BondGraph_continued
        ForceAnnealing_with_BondGraph_continued_betteresults
        ForceAnnealing_with_BondGraph_contraction-expansion
        FragmentAction_writes_AtomFragments
        FragmentMolecule_checks_bonddegrees
        GeometryObjects
        Gui_Fixes
        Gui_displays_atomic_force_velocity
        ImplicitCharges
        IndependentFragmentGrids
        IndependentFragmentGrids_IndividualZeroInstances
        IndependentFragmentGrids_IntegrationTest
        IndependentFragmentGrids_Sole_NN_Calculation
        JobMarket_RobustOnKillsSegFaults
        JobMarket_StableWorkerPool
        JobMarket_unresolvable_hostname_fix
        MoreRobust_FragmentAutomation
        ODR_violation_mpqc_open
        PartialCharges_OrthogonalSummation
        PdbParser_setsAtomName
        PythonUI_with_named_parameters
        QtGui_reactivate_TimeChanged_changes
        Recreated_GuiChecks
        Rewrite_FitPartialCharges
        RotateToPrincipalAxisSystem_UndoRedo
        SaturateAtoms_findBestMatching
        SaturateAtoms_singleDegree
        StoppableMakroAction
        Subpackage_CodePatterns
        Subpackage_JobMarket
        Subpackage_LinearAlgebra
        Subpackage_levmar
        Subpackage_mpqc_open
        Subpackage_vmg
        Switchable_LogView
        ThirdParty_MPQC_rebuilt_buildsystem
        TrajectoryDependenant_MaxOrder
        TremoloParser_IncreasedPrecision
        TremoloParser_MultipleTimesteps
        TremoloParser_setsAtomName
        Ubuntu_1604_changes
        stable
      
      
        
          | Last change
 on this file since 93c8ed was             685100, checked in by Frederik Heber <heber@…>, 16 years ago | 
        
          | 
BUGFIX: Tesselation test failed for all molecules on very first run in clean build directory.
 Fail was caused by rmdir instead of rm -rf, only the latter can delete directories with contents.
 | 
        
          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            1.8 KB | 
      
      
| Line |  | 
|---|
| 1 | # -*- shell-script -*- | 
|---|
| 2 | # @configure_input@ | 
|---|
| 3 | # Set variables and functions to use in tests. | 
|---|
| 4 | # This is copied from the TREMOLO project, credits Ralf Wildenhues, modified Frederik Heber. | 
|---|
| 5 | # | 
|---|
| 6 | case $VERBOSE in | 
|---|
| 7 | x*) set -x ;; | 
|---|
| 8 | esac | 
|---|
| 9 |  | 
|---|
| 10 | pathname=$0 | 
|---|
| 11 | # next two lines not portable | 
|---|
| 12 | basename=${pathname##*/} | 
|---|
| 13 | #testdir=${basename%.test} | 
|---|
| 14 | testdir=${basename%%.*} | 
|---|
| 15 | need_testdir="test -d @srcdir@/$testdir" | 
|---|
| 16 | testdir_exists="test -d $testdir" | 
|---|
| 17 | EXEEXT=@EXEEXT@ | 
|---|
| 18 | # next 2 lines not portable | 
|---|
| 19 | MOLECUILDER=${MOLECUILDER-"@abs_top_builddir@/src/molecuilder$EXEEXT"} | 
|---|
| 20 | exec_prefix="@prefix@/bin" | 
|---|
| 21 | DEBUG=${DEBUG-false} | 
|---|
| 22 | CLEANUP='rm -f stderr stdout' | 
|---|
| 23 |  | 
|---|
| 24 | if $need_testdir | 
|---|
| 25 | then | 
|---|
| 26 | if $testdir_exists; then :; else | 
|---|
| 27 | mkdir $testdir | 
|---|
| 28 | CLEANUP="rm -rf $testdir; $CLEANUP" | 
|---|
| 29 | fi | 
|---|
| 30 | cp  @srcdir@/$testdir/* $testdir/ | 
|---|
| 31 | cd $testdir | 
|---|
| 32 | CLEANUP="rm -f stderr stdout diffstderr diffstdout; cd ..; $CLEANUP" | 
|---|
| 33 | CLEANUP="rm -f *.conf*; $CLEANUP" | 
|---|
| 34 | fi | 
|---|
| 35 |  | 
|---|
| 36 | # debug runs should keep results | 
|---|
| 37 | if $DEBUG; then :; else | 
|---|
| 38 | trap "eval \"$CLEANUP\"" 0 1 2 13 15 | 
|---|
| 39 | fi | 
|---|
| 40 |  | 
|---|
| 41 | # TREMOLO_run status [options...] | 
|---|
| 42 | # Run tremolo with OPTIONS, fail if it does not exit with STATUS. | 
|---|
| 43 | Tesselation_run () | 
|---|
| 44 | { | 
|---|
| 45 | # $1 is exit code | 
|---|
| 46 | # $2 is RADIUS | 
|---|
| 47 |  | 
|---|
| 48 | expected_exitcode=$1 | 
|---|
| 49 | mol=$testdir | 
|---|
| 50 | RADIUS=$2 | 
|---|
| 51 | FILENAME="NonConvexEnvelope" | 
|---|
| 52 | 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 | if [ -e $mol.dbond ]; then | 
|---|
| 55 | $MOLECUILDER $mol.conf -e $exec_prefix -p $mol.xyz -c 5. 5. 5. -A $mol.dbond -N $RADIUS $FILENAME 2>stderr >stdout || exitcode=$? | 
|---|
| 56 | else | 
|---|
| 57 | $MOLECUILDER $mol.conf -e $exec_prefix -p $mol.xyz -c 5. 5. 5. -N $RADIUS $FILENAME 2>stderr >stdout || exitcode=$? | 
|---|
| 58 | fi | 
|---|
| 59 | #cat stderr | 
|---|
| 60 | #cat stdout | 
|---|
| 61 | #diff ${FILENAME}.dat @srcdir@/$mol/${FILENAME}-$mol.dat 2>diffstderr >diffstdout || exitcode=$? | 
|---|
| 62 | test $exitcode = $expected_exitcode || exit 1 | 
|---|
| 63 | } | 
|---|
| 64 |  | 
|---|
| 65 | # can use $LN_S | 
|---|
| 66 |  | 
|---|
| 67 | # vim:set ft=sh: | 
|---|
       
      
  Note:
 See   
TracBrowser
 for help on using the repository browser.