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
|
| Rev | Line | |
|---|
| [878044] | 1 | Type No Pos0 Pos1 Pos2 Total0 Total1 Total2
|
|---|
| 2 | 0.000000e+00 0.000000e+00 7.137700e+00 2.500000e+00 4.280000e+00 1.300000e-09 2.154601e-04 4.466759e-03
|
|---|
| 3 | 0.000000e+00 1.000000e+00 7.137700e+00 2.500000e+00 2.500000e+00 1.300000e-09 2.154601e-04 -4.466759e-03
|
|---|
| 4 | 0.000000e+00 2.000000e+00 5.888500e+00 4.642000e+00 4.280000e+00 1.192967e-04 -2.918528e-04 4.429048e-03
|
|---|
| 5 | 0.000000e+00 3.000000e+00 5.888500e+00 4.642000e+00 2.500000e+00 1.192967e-04 -2.918528e-04 -4.429048e-03
|
|---|
| 6 | 0.000000e+00 4.000000e+00 7.137654e+00 4.642000e+00 2.500000e+00 -1.192850e-04 -2.918607e-04 -4.429052e-03
|
|---|
| 7 | 0.000000e+00 5.000000e+00 7.137654e+00 4.642000e+00 4.280000e+00 -1.192850e-04 -2.918607e-04 4.429052e-03
|
|---|
| 8 | 0.000000e+00 6.000000e+00 4.639200e+00 2.500000e+00 2.500000e+00 -6.691878e-04 4.641376e-04 -4.921723e-03
|
|---|
| 9 | 0.000000e+00 7.000000e+00 4.639200e+00 2.500000e+00 4.280000e+00 -6.691878e-04 4.641376e-04 4.921723e-03
|
|---|
| 10 | 0.000000e+00 8.000000e+00 7.137677e+00 2.500000e+00 4.280000e+00 6.691505e-04 4.641111e-04 4.921728e-03
|
|---|
| 11 | 0.000000e+00 9.000000e+00 7.137677e+00 2.500000e+00 2.500000e+00 6.691505e-04 4.641111e-04 -4.921728e-03
|
|---|
| 12 | 0.000000e+00 1.000000e+01 2.500000e+00 3.383300e+00 3.390000e+00 3.120073e-04 -7.004284e-03 0.000000e+00
|
|---|
| 13 | 0.000000e+00 1.100000e+01 3.390000e+00 4.642000e+00 4.280000e+00 3.262578e-03 9.662806e-04 4.526925e-03
|
|---|
| 14 | 0.000000e+00 1.200000e+01 3.390000e+00 4.642000e+00 2.500000e+00 3.262578e-03 9.662806e-04 -4.526925e-03
|
|---|
| 15 | 0.000000e+00 1.300000e+01 8.027658e+00 3.383300e+00 3.390000e+00 -3.117682e-04 -7.004087e-03 0.000000e+00
|
|---|
| 16 | 0.000000e+00 1.400000e+01 7.137658e+00 4.642000e+00 2.500000e+00 -3.262538e-03 9.663047e-04 -4.526921e-03
|
|---|
| 17 | 0.000000e+00 1.500000e+01 7.137658e+00 4.642000e+00 4.280000e+00 -3.262538e-03 9.663047e-04 4.526921e-03
|
|---|
| 18 | 1.000000e+00 0.000000e+00 7.137700e+00 3.129300e+00 3.390000e+00 -4.320000e-08 -1.333015e-02 0.000000e+00
|
|---|
| 19 | 1.000000e+00 1.000000e+00 5.888500e+00 4.012700e+00 3.390000e+00 1.211890e-03 1.287359e-02 0.000000e+00
|
|---|
| 20 | 1.000000e+00 2.000000e+00 7.137654e+00 4.012700e+00 3.390000e+00 -1.212207e-03 1.287337e-02 0.000000e+00
|
|---|
| 21 | 1.000000e+00 3.000000e+00 4.639200e+00 3.129300e+00 3.390000e+00 4.442856e-03 -6.326401e-03 0.000000e+00
|
|---|
| 22 | 1.000000e+00 4.000000e+00 7.137677e+00 3.129300e+00 3.390000e+00 -4.444276e-03 -6.326892e-03 0.000000e+00
|
|---|
| 23 | 1.000000e+00 5.000000e+00 3.390000e+00 4.012700e+00 3.390000e+00 7.041872e-03 4.499316e-03 0.000000e+00
|
|---|
| 24 | 1.000000e+00 6.000000e+00 7.137658e+00 4.012700e+00 3.390000e+00 -7.040351e-03 4.499820e-03 0.000000e+00
|
|---|
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