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 6253ed was 878044, checked in by Frederik Heber <heber@…>, 13 years ago |
Added (simple) regression tests for joiner and analyzer for heptan.
|
-
Property mode
set to
100644
|
File size:
2.4 KB
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Rev | Line | |
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[878044] | 1 | Type No Pos0 Pos1 Pos2 Total0 Total1 Total2
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| 4 | 0.000000e+00 2.000000e+00 3.389977e+00 3.758651e+00 4.280000e+00 -1.218400e-06 2.942377e-03 4.166006e-03
|
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| 5 | 0.000000e+00 3.000000e+00 3.389977e+00 3.758651e+00 2.500000e+00 -1.218400e-06 2.942377e-03 -4.166006e-03
|
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|
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|
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| 8 | 0.000000e+00 6.000000e+00 3.389954e+00 2.500000e+00 2.500000e+00 1.218400e-06 -2.942377e-03 -4.166006e-03
|
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| 9 | 0.000000e+00 7.000000e+00 3.389954e+00 2.500000e+00 4.280000e+00 1.218400e-06 -2.942377e-03 4.166006e-03
|
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|
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| 11 | 0.000000e+00 9.000000e+00 3.389977e+00 2.500000e+00 2.500000e+00 -1.169700e-06 -2.942341e-03 -4.166011e-03
|
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| 12 | 0.000000e+00 1.000000e+01 2.500000e+00 2.500000e+00 3.390000e+00 -4.189206e-03 -2.973812e-03 0.000000e+00
|
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| 13 | 0.000000e+00 1.100000e+01 3.390000e+00 3.758700e+00 4.280000e+00 1.582000e-06 2.944379e-03 4.165827e-03
|
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| 14 | 0.000000e+00 1.200000e+01 3.390000e+00 3.758700e+00 2.500000e+00 1.582000e-06 2.944379e-03 -4.165827e-03
|
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| 15 | 0.000000e+00 1.300000e+01 4.279955e+00 2.500000e+00 3.390000e+00 4.189300e-03 -2.973736e-03 0.000000e+00
|
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| 16 | 0.000000e+00 1.400000e+01 3.389955e+00 3.758700e+00 2.500000e+00 -1.630700e-06 2.944343e-03 -4.165832e-03
|
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| 17 | 0.000000e+00 1.500000e+01 3.389955e+00 3.758700e+00 4.280000e+00 -1.630700e-06 2.944343e-03 4.165832e-03
|
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| 18 | 1.000000e+00 0.000000e+00 3.389954e+00 3.129300e+00 3.390000e+00 -4.000000e-10 -6.461500e-06 0.000000e+00
|
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| 19 | 1.000000e+00 1.000000e+00 3.389977e+00 3.129351e+00 3.390000e+00 2.666300e-06 2.691600e-06 0.000000e+00
|
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| 20 | 1.000000e+00 2.000000e+00 3.389954e+00 3.129351e+00 3.390000e+00 -2.666300e-06 2.691600e-06 0.000000e+00
|
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| 21 | 1.000000e+00 3.000000e+00 3.389954e+00 3.129300e+00 3.390000e+00 -2.666100e-06 -2.691900e-06 0.000000e+00
|
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| 22 | 1.000000e+00 4.000000e+00 3.389977e+00 3.129300e+00 3.390000e+00 2.559100e-06 -2.541200e-06 0.000000e+00
|
---|
| 23 | 1.000000e+00 5.000000e+00 3.390000e+00 3.129400e+00 3.390000e+00 3.253190e-05 3.130780e-05 0.000000e+00
|
---|
| 24 | 1.000000e+00 6.000000e+00 3.389955e+00 3.129400e+00 3.390000e+00 -3.242490e-05 3.115700e-05 0.000000e+00
|
---|
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