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:
1.6 KB
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| Rev | Line | |
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| [c77ac8] | 1 | ### 6. (un)select molecule from atom selection
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| 2 |
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| 3 | AT_SETUP([Selection - Molecules by atom selection])
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| 4 | AT_KEYWORDS([selection,molecule])
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| 5 | # some variables before
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| 6 | srcpath="Selection/Molecules/6"
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| 7 | srcfile=box.xyz
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| 8 | m4_include(CheckCommand.sh)
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| 9 | # the tests
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| 10 | check_command_output $srcpath $srcfile "water.xyz" "-I --select-atom-by-id 0 --select-atoms-molecules -s water.xyz"
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| 11 | mv water.xyz water_a.xyz
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| 12 | check_command_output $srcpath $srcfile "empty.xyz" "-I --select-atom-by-id 0 --select-atoms-molecules --undo -s empty.xyz"
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| 13 | check_command_output $srcpath $srcfile "water.xyz" "-I --select-atom-by-id 0 --select-atoms-molecules --undo --redo -s water.xyz"
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| 14 | mv water.xyz water_b.xyz
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| 15 | AT_CHECK([diff -I '.*Created by molecuilder.*' water_a.xyz water_b.xyz], 0, [ignore], [ignore])
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| 16 | AT_CLEANUP
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| 17 |
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| 18 | AT_SETUP([Unselection - Molecules by atom selection])
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| 19 | AT_KEYWORDS([selection,molecule])
|
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| 20 | # some variables before
|
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| 21 | srcpath="Selection/Molecules/6"
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| 22 | srcfile=box.xyz
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| 23 | m4_include(CheckCommand.sh)
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| 24 | # the tests
|
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| 25 | check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules -s water_missing.xyz"
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| 26 | mv water_missing.xyz water_missing_a.xyz
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| 27 | check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules --undo -s box.xyz"
|
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| 28 | check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules --undo --redo -s water_missing.xyz"
|
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| 29 | mv water_missing.xyz water_missing_b.xyz
|
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| 30 | AT_CHECK([diff -I '.*Created by molecuilder.*' water_missing_a.xyz water_missing_b.xyz], 0, [ignore], [ignore])
|
|---|
| 31 | AT_CLEANUP
|
|---|
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