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 e611dc was e611dc, checked in by Frederik Heber <heber@…>, 13 years ago |
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FIX: AT_KEYWORDS requires _space_-separated list of keywords.
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-
Property mode
set to
100644
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|
File size:
2.0 KB
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| 1 | ### 6. (un)select atom by id
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| 2 |
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| 3 |
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| 4 | AT_SETUP([Unselection - atom with specific id])
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| 5 | AT_KEYWORDS([unselection id atom unselect-atom-by-id])
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| 6 | # go through all possible ids (0-7) and remove others
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| 7 | i=0
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| 8 | while test $i -lt 8; do
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| 9 | file=id${i}_present.xyz
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| 10 | # normal
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| 11 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/pre/test.xyz $file])
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| 12 | AT_CHECK([chmod u+w $file], 0)
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| 13 | AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-id ${i} -r], [], [ignore], [ignore])
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| 14 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/post/id${i}_present.xyz])
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| 15 | ((i+=1))
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| 16 | done
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| 17 | AT_CLEANUP
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| 18 |
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| 19 |
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| 20 | AT_SETUP([Unselection - atom with specific id with Undo])
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| 21 | AT_KEYWORDS([unselection id atom unselect-atom-by-id undo])
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| 22 | # go through all possible ids (0-7) and remove others
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| 23 | i=0
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| 24 | while test $i -lt 8; do
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| 25 | file=id${i}_present.xyz
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| 26 | # undo
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| 27 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/pre/test.xyz $file])
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| 28 | AT_CHECK([chmod u+w $file], 0)
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| 29 | AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-id ${i} --undo -r], [], [ignore], [ignore])
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| 30 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/post/empty.xyz])
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| 31 | ((i+=1))
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| 32 | done
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| 33 | AT_CLEANUP
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| 34 |
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| 35 |
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| 36 | AT_SETUP([Unselection - atom with specific id with Redo])
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| 37 | AT_KEYWORDS([unselection id atom unselect-atom-by-id redo])
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| 38 | # go through all possible ids (0-7) and remove others
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| 39 | i=0
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| 40 | while test $i -lt 8; do
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| 41 | file=id${i}_present.xyz
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| 42 | # redo
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| 43 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/pre/test.xyz $file])
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| 44 | AT_CHECK([chmod u+w $file], 0)
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| 45 | AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-id ${i} --undo --redo -r], [], [ignore], [ignore])
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| 46 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/post/id${i}_present.xyz])
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| 47 | ((i+=1))
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| 48 | done
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| 49 | AT_CLEANUP
|
|---|
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