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 241485 was 482373, checked in by Frederik Heber <heber@…>, 15 years ago |
Fixing the testsuite.
- Putting performCriticalExit() everywhere blindly, is not actually such a good idea. Sometimes, we try opening files but it its not really bad when it fails. As there are fallbacks:
Signed-off-by: Frederik Heber <heber@…>
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Property mode
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100644
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File size:
1.9 KB
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[ebcade] | 1 | # Raster3D object description, created by MoleCuilder
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| 2 | @header.r3d
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| 3 | # All atoms as spheres
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| 4 | 2
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| 5 | 1.37419 -0.26503 -4.44089e-16 0.1 1. 1. 1.
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| 6 | 2
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| 7 | 0.12489 0.61837 -4.44089e-16 0.1 1. 1. 1.
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| 8 | 2
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| 9 | -1.12431 -0.26503 -4.44089e-16 0.1 1. 1. 1.
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| 10 | 2
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| 11 | 1.37419 -0.89433 -0.89 0.1 1. 1. 1.
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| 12 | 2
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| 13 | 1.37419 -0.89433 0.89 0.1 1. 1. 1.
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| 14 | 2
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| 15 | 2.26414 0.364321 -4.44089e-16 0.1 1. 1. 1.
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| 16 | 2
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| 17 | 0.12489 1.24767 -0.89 0.1 1. 1. 1.
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| 18 | 2
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| 19 | 0.12489 1.24767 0.89 0.1 1. 1. 1.
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| 20 | 2
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| 21 | -2.01426 0.364321 -4.44089e-16 0.1 1. 1. 1.
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| 22 | 2
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| 23 | -1.12431 -0.89433 -0.89 0.1 1. 1. 1.
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| 24 | 2
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| 25 | -1.12431 -0.89433 0.89 0.1 1. 1. 1.
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| 26 | # All tesselation triangles
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| 27 | 8
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| 28 | 25. -1. 1. 1. 1. 0.0 0 0 0 2
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| 29 | SOLID 1.0 0.0 0.0
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| 30 | BACKFACE 0.3 0.3 1.0 0 0
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| 31 | 1
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| 32 | 1.37419 -0.89433 -0.89 2.26414 0.364321 -4.44089e-16 0.12489 1.24767 -0.89 1. 0. 0.
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| 33 | 1
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| 34 | 1.37419 -0.89433 -0.89 0.12489 1.24767 -0.89 -1.12431 -0.89433 -0.89 1. 0. 0.
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| 35 | 1
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[482373] | 36 | 0.12489 1.24767 -0.89 -2.01426 0.364321 -4.44089e-16 -1.12431 -0.89433 -0.89 1. 0. 0.
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[ebcade] | 37 | 1
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[482373] | 38 | 2.26414 0.364321 -4.44089e-16 0.12489 1.24767 -0.89 0.12489 1.24767 0.89 1. 0. 0.
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[ebcade] | 39 | 1
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[482373] | 40 | 0.12489 1.24767 -0.89 0.12489 1.24767 0.89 -2.01426 0.364321 -4.44089e-16 1. 0. 0.
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[ebcade] | 41 | 1
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| 42 | 1.37419 -0.89433 0.89 2.26414 0.364321 -4.44089e-16 0.12489 1.24767 0.89 1. 0. 0.
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| 43 | 1
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[482373] | 44 | 1.37419 -0.89433 0.89 0.12489 1.24767 0.89 -1.12431 -0.89433 0.89 1. 0. 0.
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| 45 | 1
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| 46 | 0.12489 1.24767 0.89 -2.01426 0.364321 -4.44089e-16 -1.12431 -0.89433 0.89 1. 0. 0.
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[ebcade] | 47 | 1
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| 48 | -2.01426 0.364321 -4.44089e-16 -1.12431 -0.89433 -0.89 -1.12431 -0.89433 0.89 1. 0. 0.
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| 49 | 1
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[482373] | 50 | 1.37419 -0.89433 -0.89 1.37419 -0.89433 0.89 -1.12431 -0.89433 -0.89 1. 0. 0.
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[ebcade] | 51 | 1
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[482373] | 52 | 1.37419 -0.89433 0.89 -1.12431 -0.89433 -0.89 -1.12431 -0.89433 0.89 1. 0. 0.
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[ebcade] | 53 | 1
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[482373] | 54 | 1.37419 -0.89433 -0.89 1.37419 -0.89433 0.89 2.26414 0.364321 -4.44089e-16 1. 0. 0.
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[ebcade] | 55 | 9
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| 56 | # terminating special property
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| 57 | # current virtual sphere
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| 58 | 8
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| 59 | 25.0 0.6 -1.0 -1.0 -1.0 0.2 0 0 0 0
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| 60 | 2
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[482373] | 61 | 1.67084 -0.47478 -8.88178e-16 5 1 0 0
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[ebcade] | 62 | 9
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| 63 | terminating special property
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