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 c77ac8 was c77ac8, checked in by Frederik Heber <heber@…>, 14 years ago |
|
Added regression test for each SelectionAction on molecules.
- new subfolder Selection/Molecules.
- contains a testsuite-selection-....at per selection present.
- extensive and very well checked tests.
|
-
Property mode
set to
100644
|
|
File size:
558 bytes
|
| Line | |
|---|
| 1 | 24
|
|---|
| 2 | Created by molecuilder for select-molecule-by-formula test
|
|---|
| 3 | O 5 0 1.9329
|
|---|
| 4 | H 5.7586 0 2.4371
|
|---|
| 5 | H 5.7586 0 1.4286
|
|---|
| 6 | H 12.9199 0.432973 0.0722817
|
|---|
| 7 | C 13.787 -0.229529 -0.00971563
|
|---|
| 8 | H 13.7344 -0.953986 0.809795
|
|---|
| 9 | C 15.085 0.559039 0.0510545
|
|---|
| 10 | O 16.2322 -0.27319 -0.127612
|
|---|
| 11 | H 15.1506 1.12002 0.994302
|
|---|
| 12 | H 16.2474 -0.899874 0.615068
|
|---|
| 13 | H 15.1316 1.28418 -0.764522
|
|---|
| 14 | H 13.7263 -0.774863 -0.954059
|
|---|
| 15 | C 10 11.396 0
|
|---|
| 16 | C 11.209 10.698 0
|
|---|
| 17 | C 11.209 9.302 0
|
|---|
| 18 | C 10 8.604 0
|
|---|
| 19 | C 8.791 9.302 0
|
|---|
| 20 | C 8.791 10.698 0
|
|---|
| 21 | H 10 12.479 0
|
|---|
| 22 | H 12.147 11.24 0
|
|---|
| 23 | H 12.147 8.76 0
|
|---|
| 24 | H 10 7.521 0
|
|---|
| 25 | H 7.853 8.76 0
|
|---|
| 26 | H 7.853 11.24 0
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
