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
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 d3a5ea was 3a0b38, checked in by Frederik Heber <heber@…>, 15 years ago |
Forgot to add molecuilder/tests/Tesselations/defs.in
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Property mode
set to
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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