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 9758f7 was 7db9bd, checked in by Frederik Heber <heber@…>, 13 years ago |
|
DISTCHECKFIX: Replaced AUTOTEST_PATH by real path (e.g. tests/regression).
- this corrects VPATH problems with 'make distcheck'.
|
-
Property mode
set to
100644
|
|
File size:
872 bytes
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| 1 | ### dimethyl_bromomalonate
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| 2 |
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| 3 | AT_SETUP([Tesselations - dimethyl_bromomalonate])
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| 4 | AT_KEYWORDS([tesselation non-convex-envelope])
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| 5 |
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| 6 | mol=dimethyl_bromomalonate
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| 7 |
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| 8 | file=${mol}.xyz
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| 9 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Tesselations/${mol}/pre/$file $file], 0)
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| 10 | AT_CHECK([chmod u+w $file], 0)
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| 11 |
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| 12 | for RADIUS in 1.5 2 2.5 3 3.5 4 25; do
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| 13 | output=NonConvexEnvelope-${mol}-${RADIUS}.dat
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| 14 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -N ${RADIUS} --nonconvex-file $output], 0, [stdout], [stderr])
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| 15 | AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
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| 16 | AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
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| 17 | AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
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| 18 | done
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| 19 |
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| 20 | AT_CLEANUP
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| 21 |
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| 22 |
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| 23 |
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