- Timestamp:
- Jul 23, 2015, 10:34:39 PM (10 years ago)
- Branches:
- 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
- Children:
- d12d818
- Parents:
- a4dee7
- git-author:
- Frederik Heber <heber@…> (06/18/15 01:53:44)
- git-committer:
- Frederik Heber <heber@…> (07/23/15 22:34:39)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-micelle.at
ra4dee7 r599b32 25 25 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.potentials .], 0) 26 26 AT_CHECK([chmod u+w $file], 0) 27 AT_CHECK([../../molecuilder \ 28 --parse-tremolo-potentials tensid.potentials \ 29 -i $file \ 30 --select-all-molecules \ 31 --rotate-to-principal-axis-system "0,0,-1" \ 32 --create-shape \ 33 --shape-name "sphere1" \ 34 --shape-type "sphere" \ 35 --translation "0,0,0" \ 36 --stretch "20.,20.,20." \ 37 --select-shape-by-name "sphere1" \ 38 --fill-surface \ 39 --count 20 \ 40 --min-distance 3.1 \ 41 --Alignment-Axis "0,0,1" 27 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "0,0,0" --stretch "20.,20.,20." --select-shape-by-name "sphere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,1" 42 28 ], 0, [stdout], [stderr]) 43 29 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/tensid.data], 0, [ignore], [ignore]) … … 53 39 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.potentials .], 0) 54 40 AT_CHECK([chmod u+w $file], 0) 55 AT_CHECK([../../molecuilder \ 56 --parse-tremolo-potentials tensid.potentials \ 57 -i $file \ 58 --select-all-molecules \ 59 --rotate-to-principal-axis-system "0,0,-1" \ 60 --create-shape \ 61 --shape-name "sphere1" \ 62 --shape-type "sphere" \ 63 --translation "0,0,0" \ 64 --stretch "20.,20.,20." \ 65 --select-shape-by-name "sphere1" \ 66 --fill-surface \ 67 --count 20 \ 68 --min-distance 3.1 \ 69 --Alignment-Axis "0,0,1" \ 70 --undo 41 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "0,0,0" --stretch "20.,20.,20." --select-shape-by-name "sphere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,1" --undo 71 42 ], 0, [stdout], [stderr]) 72 43 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) … … 82 53 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.potentials .], 0) 83 54 AT_CHECK([chmod u+w $file], 0) 84 AT_CHECK([../../molecuilder \ 85 --parse-tremolo-potentials tensid.potentials \ 86 -i $file \ 87 --select-all-molecules \ 88 --rotate-to-principal-axis-system "0,0,-1" \ 89 --create-shape \ 90 --shape-name "sphere1" \ 91 --shape-type "sphere" \ 92 --translation "0,0,0" \ 93 --stretch "20.,20.,20." \ 94 --select-shape-by-name "sphere1" \ 95 --fill-surface \ 96 --count 20 \ 97 --min-distance 3.1 \ 98 --Alignment-Axis "0,0,1" \ 99 --undo \ 100 --redo 55 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "0,0,0" --stretch "20.,20.,20." --select-shape-by-name "sphere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,1" --undo --redo 101 56 ], 0, [stdout], [stderr]) 102 57 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/tensid.data], 0, [ignore], [ignore])
Note:
See TracChangeset
for help on using the changeset viewer.