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
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        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
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        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
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        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 8927ae was             3a0b38, checked in by Frederik Heber <heber@…>, 16 years ago           | 
        
        
          | 
             
Forgot to add molecuilder/tests/Tesselations/defs.in 
 
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100644
               
             
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          | 
            File size:
            1.8 KB
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| Rev | Line |   | 
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| [3a0b38] | 1 | # -*- shell-script -*-
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 | 2 | # @configure_input@
 | 
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 | 3 | # Set variables and functions to use in tests.
 | 
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 | 4 | # This is copied from the TREMOLO project, credits Ralf Wildenhues, modified Frederik Heber.
 | 
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 | 5 | #
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 | 6 | case $VERBOSE in
 | 
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 | 7 |         x*) set -x ;;
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 | 8 | esac
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 | 9 | 
 | 
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 | 10 | pathname=$0
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 | 11 | # next two lines not portable
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 | 12 | basename=${pathname##*/}
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 | 13 | #testdir=${basename%.test}
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 | 14 | testdir=${basename%%.*}
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 | 15 | need_testdir="test -d @srcdir@/$testdir"
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 | 16 | testdir_exists="test -d $testdir"
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 | 17 | EXEEXT=@EXEEXT@
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 | 18 | # next 2 lines not portable
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 | 19 | MOLECUILDER=${MOLECUILDER-"@abs_top_builddir@/src/molecuilder$EXEEXT"}
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 | 20 | exec_prefix="@prefix@/bin"
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 | 21 | DEBUG=${DEBUG-false}
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 | 22 | CLEANUP='rm -f stderr stdout'
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 | 23 | 
 | 
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 | 24 | if $need_testdir
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 | 25 | then
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 | 26 |         if $testdir_exists; then :; else
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 | 27 |                 mkdir $testdir
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 | 28 |                 CLEANUP="rmdir $testdir; $CLEANUP"
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 | 29 |         fi
 | 
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 | 30 |         cp  @srcdir@/$testdir/* $testdir/
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 | 31 |         cd $testdir
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 | 32 |         CLEANUP="rm -f stderr stdout diffstderr diffstdout; cd ..; $CLEANUP"
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 | 33 |         CLEANUP="rm -f *.conf*; $CLEANUP"
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 | 34 | fi
 | 
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 | 35 | 
 | 
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 | 36 | # debug runs should keep results
 | 
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 | 37 | if $DEBUG; then :; else
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 | 38 |         trap "eval \"$CLEANUP\"" 0 1 2 13 15
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 | 39 | fi
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 | 40 | 
 | 
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 | 41 | # TREMOLO_run status [options...]
 | 
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 | 42 | # Run tremolo with OPTIONS, fail if it does not exit with STATUS.
 | 
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 | 43 | Tesselation_run ()
 | 
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 | 44 | {
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 | 45 |         # $1 is exit code
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 | 46 |         # $2 is RADIUS
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 | 47 |         
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 | 48 |         expected_exitcode=$1
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 | 49 |         mol=$testdir
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 | 50 |         RADIUS=$2
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 | 51 |         FILENAME="NonConvexEnvelope"
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 | 52 |         exitcode=0
 | 
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 | 53 |         #echo "Current dir is `pwd`, calling $MOLECUILDER $mol.conf -e $exec_prefix -p $mol.xyz -c 5. 5. 5. -N $RADIUS $FILENAME."
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 | 54 |         if [ -e $mol.dbond ]; then
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 | 55 |                 $MOLECUILDER $mol.conf -e $exec_prefix -p $mol.xyz -c 5. 5. 5. -A $mol.dbond -N $RADIUS $FILENAME 2>stderr >stdout || exitcode=$?
 | 
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 | 56 |         else
 | 
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 | 57 |                 $MOLECUILDER $mol.conf -e $exec_prefix -p $mol.xyz -c 5. 5. 5. -N $RADIUS $FILENAME 2>stderr >stdout || exitcode=$?
 | 
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 | 58 |         fi
 | 
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 | 59 |         #cat stderr
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 | 60 |         #cat stdout
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 | 61 |         diff ${FILENAME}.dat @srcdir@/$mol/${FILENAME}-$mol.dat 2>diffstderr >diffstdout || exitcode=$?
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 | 62 |         test $exitcode = $expected_exitcode || exit 1
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 | 63 | }
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 | 64 | 
 | 
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 | 65 | # can use $LN_S
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 | 66 | 
 | 
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 | 67 | # vim:set ft=sh:
 | 
|---|
       
      
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