Changeset 599b32 for tests/GuiChecks
- 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)
- Location:
- tests/GuiChecks
- Files:
-
- 13 edited
-
Filling/FillSurface/testsuite-fill-surface-cube.at (modified) (3 diffs)
-
Filling/FillSurface/testsuite-fill-surface-cylinder.at (modified) (3 diffs)
-
Filling/FillSurface/testsuite-fill-surface-everywhere.at (modified) (1 diff)
-
Filling/FillSurface/testsuite-fill-surface-micelle.at (modified) (3 diffs)
-
Filling/FillSurface/testsuite-fill-surface-nowhere.at (modified) (1 diff)
-
Filling/FillSurface/testsuite-fill-surface-sphere.at (modified) (3 diffs)
-
Filling/FillVolume/testsuite-fill-volume-cube.at (modified) (1 diff)
-
Filling/FillVolume/testsuite-fill-volume-cylinder.at (modified) (3 diffs)
-
Filling/FillVolume/testsuite-fill-volume-everywhere.at (modified) (1 diff)
-
Filling/FillVolume/testsuite-fill-volume-nowhere.at (modified) (1 diff)
-
Filling/FillVolume/testsuite-fill-volume-sphere.at (modified) (1 diff)
-
Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at (modified) (2 diffs)
-
Potential/FitPotential/testsuite-potential-fit-potential.at (modified) (6 diffs)
Legend:
- Unmodified
- Added
- Removed
-
tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-cube.at
ra4dee7 r599b32 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 25 25 AT_CHECK([chmod u+w water.xyz], 0) 26 AT_CHECK([../../molecuilder \ 27 -i $file \ 28 -l water.xyz \ 29 --select-all-molecules \ 30 --rotate-to-principal-axis-system "0,0,-1" \ 31 --create-shape \ 32 --shape-name "cube1" \ 33 --shape-type "cube" \ 34 --translation "10,10,10" \ 35 --stretch "5.,5.,5." \ 36 --select-shape-by-name "cube1" \ 37 --fill-surface \ 38 --count 20 \ 39 --min-distance 3.1 \ 40 --Alignment-Axis "0,0,-1" 26 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "cube1" --shape-type "cube" --translation "10,10,10" --stretch "5.,5.,5." --select-shape-by-name "cube1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" 41 27 ], 0, [stdout], [stderr]) 42 28 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) … … 51 37 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 52 38 AT_CHECK([chmod u+w water.xyz], 0) 53 AT_CHECK([../../molecuilder \ 54 -i $file \ 55 -l water.xyz \ 56 --select-all-molecules \ 57 --rotate-to-principal-axis-system "0,0,-1" \ 58 --create-shape \ 59 --shape-name "cube1" \ 60 --shape-type "cube" \ 61 --translation "10,10,10" \ 62 --stretch "5.,5.,5." \ 63 --select-shape-by-name "cube1" \ 64 --fill-surface \ 65 --count 20 \ 66 --min-distance 3.1 \ 67 --Alignment-Axis "0,0,-1" \ 68 --undo 39 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "cube1" --shape-type "cube" --translation "10,10,10" --stretch "5.,5.,5." --select-shape-by-name "cube1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --undo 69 40 ], 0, [stdout], [stderr]) 70 41 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) … … 79 50 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 80 51 AT_CHECK([chmod u+w water.xyz], 0) 81 AT_CHECK([../../molecuilder \ 82 -i $file \ 83 -l water.xyz \ 84 --select-all-molecules \ 85 --rotate-to-principal-axis-system "0,0,-1" \ 86 --create-shape \ 87 --shape-name "cube1" \ 88 --shape-type "cube" \ 89 --translation "10,10,10" \ 90 --stretch "5.,5.,5." \ 91 --select-shape-by-name "cube1" \ 92 --fill-surface \ 93 --count 20 \ 94 --min-distance 3.1 \ 95 --Alignment-Axis "0,0,-1" \ 96 --undo \ 97 --redo 52 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "cube1" --shape-type "cube" --translation "10,10,10" --stretch "5.,5.,5." --select-shape-by-name "cube1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --undo --redo 98 53 ], 0, [stdout], [stderr]) 99 54 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) -
tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-cylinder.at
ra4dee7 r599b32 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 25 25 AT_CHECK([chmod u+w water.xyz], 0) 26 AT_CHECK([../../molecuilder \ 27 -i $file \ 28 -l water.xyz \ 29 --select-all-molecules \ 30 --rotate-to-principal-axis-system "0,0,-1" \ 31 --create-shape \ 32 --shape-name "cylinder1" \ 33 --shape-type "cylinder" \ 34 --translation "10,10,0." \ 35 --stretch "5.,5.,20." \ 36 --select-shape-by-name "cylinder1" \ 37 --fill-surface \ 38 --count 20 \ 39 --min-distance 3.1 \ 40 --Alignment-Axis "0,0,-1" 26 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "cylinder1" --shape-type "cylinder" --translation "10,10,0." --stretch "5.,5.,20." --select-shape-by-name "cylinder1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" 41 27 ], 0, [stdout], [stderr]) 42 28 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) … … 51 37 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 52 38 AT_CHECK([chmod u+w water.xyz], 0) 53 AT_CHECK([../../molecuilder \ 54 -i $file \ 55 -l water.xyz \ 56 --select-all-molecules \ 57 --rotate-to-principal-axis-system "0,0,-1" \ 58 --create-shape \ 59 --shape-name "cylinder1" \ 60 --shape-type "cylinder" \ 61 --translation "10,10,0." \ 62 --stretch "5.,5.,20." \ 63 --select-shape-by-name "cylinder1" \ 64 --fill-surface \ 65 --count 20 \ 66 --min-distance 3.1 \ 67 --Alignment-Axis "0,0,-1" \ 68 --undo 39 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "cylinder1" --shape-type "cylinder" --translation "10,10,0." --stretch "5.,5.,20." --select-shape-by-name "cylinder1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --undo 69 40 ], 0, [stdout], [stderr]) 70 41 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) … … 79 50 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 80 51 AT_CHECK([chmod u+w water.xyz], 0) 81 AT_CHECK([../../molecuilder \ 82 -i $file \ 83 -l water.xyz \ 84 --select-all-molecules \ 85 --rotate-to-principal-axis-system "0,0,-1" \ 86 --create-shape \ 87 --shape-name "cylinder1" \ 88 --shape-type "cylinder" \ 89 --translation "10,10,0." \ 90 --stretch "5.,5.,20." \ 91 --select-shape-by-name "cylinder1" \ 92 --fill-surface \ 93 --count 20 \ 94 --min-distance 3.1 \ 95 --Alignment-Axis "0,0,-1" \ 96 --undo \ 97 --redo 52 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "cylinder1" --shape-type "cylinder" --translation "10,10,0." --stretch "5.,5.,20." --select-shape-by-name "cylinder1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --undo --redo 98 53 ], 0, [stdout], [stderr]) 99 54 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) -
tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-everywhere.at
ra4dee7 r599b32 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 25 25 AT_CHECK([chmod u+w water.xyz], 0) 26 AT_CHECK([../../molecuilder \ 27 -i $file \ 28 -l water.xyz \ 29 --select-all-molecules \ 30 --rotate-to-principal-axis-system "0,0,-1" \ 31 --create-shape \ 32 --shape-name "everywhere1" \ 33 --shape-type "everywhere" \ 34 --translation "0,0,0" \ 35 --stretch "20.,20.,20." \ 36 --select-shape-by-name "everywhere1" \ 37 --fill-surface \ 38 --count 20 \ 39 --min-distance 3.1 \ 40 --Alignment-Axis "0,0,1" 26 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "everywhere1" --shape-type "everywhere" --translation "0,0,0" --stretch "20.,20.,20." --select-shape-by-name "everywhere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,1" 41 27 ], 5, [stdout], [stderr]) 42 28 #AT_CHECK([grep "20 out of 20 returned true from predicate" stdout], 0, [ignore], [ignore]) -
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]) -
tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-nowhere.at
ra4dee7 r599b32 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 25 25 AT_CHECK([chmod u+w water.xyz], 0) 26 AT_CHECK([../../molecuilder \ 27 -i $file \ 28 -l water.xyz \ 29 --select-all-molecules \ 30 --rotate-to-principal-axis-system "0,0,-1" \ 31 --create-shape \ 32 --shape-name "nowhere1" \ 33 --shape-type "nowhere" \ 34 --translation "0,0,0" \ 35 --stretch "20.,20.,20." \ 36 --select-shape-by-name "nowhere1" \ 37 --fill-surface \ 38 --count 20 \ 39 --min-distance 3.1 \ 40 --Alignment-Axis "0,0,1" 26 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "nowhere1" --shape-type "nowhere" --translation "0,0,0" --stretch "20.,20.,20." --select-shape-by-name "nowhere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,1" 41 27 ], 5, [stdout], [stderr]) 42 28 #AT_CHECK([grep "20 out of 20 returned true from predicate" stdout], 0, [ignore], [ignore]) -
tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-sphere.at
ra4dee7 r599b32 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 25 25 AT_CHECK([chmod u+w water.xyz], 0) 26 AT_CHECK([../../molecuilder \ 27 -i $file \ 28 -l water.xyz \ 29 --select-all-molecules \ 30 --rotate-to-principal-axis-system "0,0,-1" \ 31 --create-shape \ 32 --shape-name "sphere1" \ 33 --shape-type "sphere" \ 34 --translation "10,10,10" \ 35 --stretch "5.,5.,5." \ 36 --select-shape-by-name "sphere1" \ 37 --fill-surface \ 38 --count 20 \ 39 --min-distance 3.1 \ 40 --Alignment-Axis "0,0,-1" 26 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "5.,5.,5." --select-shape-by-name "sphere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" 41 27 ], 0, [stdout], [stderr]) 42 28 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) … … 51 37 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 52 38 AT_CHECK([chmod u+w water.xyz], 0) 53 AT_CHECK([../../molecuilder \ 54 -i $file \ 55 -l water.xyz \ 56 --select-all-molecules \ 57 --rotate-to-principal-axis-system "0,0,-1" \ 58 --create-shape \ 59 --shape-name "sphere1" \ 60 --shape-type "sphere" \ 61 --translation "10,10,10" \ 62 --stretch "5.,5.,5." \ 63 --select-shape-by-name "sphere1" \ 64 --fill-surface \ 65 --count 20 \ 66 --min-distance 3.1 \ 67 --Alignment-Axis "0,0,-1" \ 68 --undo 39 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "5.,5.,5." --select-shape-by-name "sphere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --undo 69 40 ], 0, [stdout], [stderr]) 70 41 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) … … 79 50 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 80 51 AT_CHECK([chmod u+w water.xyz], 0) 81 AT_CHECK([../../molecuilder \ 82 -i $file \ 83 -l water.xyz \ 84 --select-all-molecules \ 85 --rotate-to-principal-axis-system "0,0,-1" \ 86 --create-shape \ 87 --shape-name "sphere1" \ 88 --shape-type "sphere" \ 89 --translation "10,10,10" \ 90 --stretch "5.,5.,5." \ 91 --select-shape-by-name "sphere1" \ 92 --fill-surface \ 93 --count 20 \ 94 --min-distance 3.1 \ 95 --Alignment-Axis "0,0,-1" \ 96 --undo \ 97 --redo 52 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "5.,5.,5." --select-shape-by-name "sphere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --undo --redo 98 53 ], 0, [stdout], [stderr]) 99 54 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) -
tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-cube.at
ra4dee7 r599b32 26 26 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVolume/pre/water.xyz water.xyz], 0) 27 27 AT_CHECK([ 28 ../../molecuilder \ 29 -i $file \ 30 -o xyz \ 31 -l water.xyz \ 32 --select-all-molecules \ 33 --create-shape \ 34 --shape-name "cube" \ 35 --shape-type cube \ 36 --translation 5,5,5 \ 37 --stretch 3,3,3 \ 38 --select-shape-by-name "cube" \ 39 --fill-volume \ 40 --count 12], 0, [stdout], [stderr]) 28 ../../molecuilder -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "cube" --shape-type cube --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "cube" --fill-volume --count 12], 0, [stdout], [stderr]) 41 29 #AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillVolume/post/$file], 0, [ignore], [ignore]) 42 30 -
tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-cylinder.at
ra4dee7 r599b32 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVolume/pre/water.xyz water.xyz], 0) 25 25 AT_CHECK([ 26 ../../molecuilder \ 27 -i $file \ 28 -o xyz \ 29 -l water.xyz \ 30 --select-all-molecules \ 31 --create-shape \ 32 --shape-name "cylinder" \ 33 --shape-type cylinder \ 34 --translation 5,5,5 \ 35 --stretch 3,3,3 \ 36 --select-shape-by-name "cylinder" \ 37 --fill-volume \ 38 --count 12], 0, [stdout], [stderr]) 26 ../../molecuilder -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "cylinder" --shape-type cylinder --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "cylinder" --fill-volume --count 12], 0, [stdout], [stderr]) 39 27 AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillVolume/post/$file], 0, [ignore], [ignore]) 40 28 … … 48 36 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVolume/pre/water.xyz water.xyz], 0) 49 37 AT_CHECK([ 50 ../../molecuilder \ 51 -i $file \ 52 -o xyz \ 53 -l water.xyz \ 54 --select-all-molecules \ 55 --create-shape \ 56 --shape-name "cylinder" \ 57 --shape-type cylinder \ 58 --translation 5,5,5 \ 59 --stretch 3,3,3 \ 60 --select-shape-by-name "cylinder" \ 61 --fill-volume \ 62 --count 12 \ 63 --undo], 0, [stdout], [stderr]) 38 ../../molecuilder -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "cylinder" --shape-type cylinder --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "cylinder" --fill-volume --count 12 --undo], 0, [stdout], [stderr]) 64 39 AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillVolume/post/water_undo.xyz], 0, [ignore], [ignore]) 65 40 … … 73 48 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVolume/pre/water.xyz water.xyz], 0) 74 49 AT_CHECK([ 75 ../../molecuilder \ 76 -i $file \ 77 -o xyz \ 78 -l water.xyz \ 79 --select-all-molecules \ 80 --create-shape \ 81 --shape-name "cylinder" \ 82 --shape-type cylinder \ 83 --translation 5,5,5 \ 84 --stretch 3,3,3 \ 85 --select-shape-by-name "cylinder" \ 86 --fill-volume \ 87 --count 12 \ 88 --undo \ 89 --redo], 0, [stdout], [stderr]) 50 ../../molecuilder -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "cylinder" --shape-type cylinder --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "cylinder" --fill-volume --count 12 --undo --redo], 0, [stdout], [stderr]) 90 51 AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillVolume/post/$file], 0, [ignore], [ignore]) 91 52 -
tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-everywhere.at
ra4dee7 r599b32 25 25 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVolume/pre/water.xyz water.xyz], 0) 26 26 AT_CHECK([ 27 ../../molecuilder \ 28 -i $file \ 29 -o xyz \ 30 -l water.xyz \ 31 --select-all-molecules \ 32 --create-shape \ 33 --shape-name "everywhere" \ 34 --shape-type everywhere \ 35 --translation 5,5,5 \ 36 --stretch 3,3,3 \ 37 --select-shape-by-name "everywhere" \ 38 --fill-volume \ 39 --count 12], 5, [stdout], [stderr]) 27 ../../molecuilder -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "everywhere" --shape-type everywhere --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "everywhere" --fill-volume --count 12], 5, [stdout], [stderr]) 40 28 #AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillVolume/post/$file], 0, [ignore], [ignore]) 41 29 -
tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-nowhere.at
ra4dee7 r599b32 25 25 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVolume/pre/water.xyz water.xyz], 0) 26 26 AT_CHECK([ 27 ../../molecuilder \ 28 -i $file \ 29 -o xyz \ 30 -l water.xyz \ 31 --select-all-molecules \ 32 --create-shape \ 33 --shape-name "nowhere" \ 34 --shape-type nowhere \ 35 --translation 5,5,5 \ 36 --stretch 3,3,3 \ 37 --select-shape-by-name "nowhere" \ 38 --fill-volume \ 39 --count 12], 5, [stdout], [stderr]) 27 ../../molecuilder -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "nowhere" --shape-type nowhere --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "nowhere" --fill-volume --count 12], 5, [stdout], [stderr]) 40 28 #AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillVolume/post/$file], 0, [ignore], [ignore]) 41 29 -
tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-sphere.at
ra4dee7 r599b32 26 26 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVolume/pre/water.xyz water.xyz], 0) 27 27 AT_CHECK([ 28 ../../molecuilder \ 29 -i $file \ 30 -o xyz \ 31 -l water.xyz \ 32 --select-all-molecules \ 33 --create-shape \ 34 --shape-name "sphere" \ 35 --shape-type sphere \ 36 --translation 5,5,5 \ 37 --stretch 3,3,3 \ 38 --select-shape-by-name "sphere" \ 39 --fill-volume \ 40 --count 12], 0, [stdout], [stderr]) 28 ../../molecuilder -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "sphere" --shape-type sphere --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "sphere" --fill-volume --count 12], 0, [stdout], [stderr]) 41 29 #AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillVolume/post/$file], 0, [ignore], [ignore]) 42 30 -
tests/GuiChecks/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at
ra4dee7 r599b32 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0) 25 25 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 26 AT_CHECK([../../molecuilder \ 27 -i $file \ 28 --subgraph-dissection \ 29 --verbose 1 \ 30 --select-molecule-by-id 0 \ 31 --select-molecules-atoms \ 32 --fragment-molecule BondFragment \ 33 --distance 1.55 \ 34 --order 2 \ 35 --fragment-automation \ 36 --fragment-executable /bin/false], 26 AT_CHECK([../../molecuilder --dry-run -i $file --subgraph-dissection --verbose 1 --select-molecule-by-id 0 --select-molecules-atoms --fragment-molecule BondFragment --distance 1.55 --order 2 --fragment-automation --fragment-executable /bin/false --no-dry-run --store-session session-fragmentation-fragmentation-automation.py --session-type python], 0 27 AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-fragmentation-automation.py >session-fragmentation-fragmentation-automation_new.py], 0, [ignore], [ignore]) 28 AT_CHECK([../../molecuilderguitest session-fragmentation-fragmentation-automation_new.py], 37 29 5, [stdout], [stderr]) 38 30 … … 45 37 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0) 46 38 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 47 AT_CHECK([../../molecuilder \ 48 -i $file \ 49 --subgraph-dissection \ 50 --verbose 1 \ 51 --select-molecule-by-id 0 \ 52 --select-molecules-atoms \ 53 --fragment-molecule BondFragment \ 54 --distance 1.55 \ 55 --order 2 \ 56 --fragment-automation \ 57 --fragment-executable /bin/false \ 58 --analyse-fragment-results \ 59 --fragment-prefix $FILENAME \ 60 --fragment-resultfile ${FILENAME}_results.dat], 39 AT_CHECK([../../molecuilder -i $file --subgraph-dissection --verbose 1 --select-molecule-by-id 0 --select-molecules-atoms --fragment-molecule BondFragment --distance 1.55 --order 2 --fragment-automation --fragment-executable /bin/false \ 40 --analyse-fragment-results --fragment-prefix $FILENAME --fragment-resultfile ${FILENAME}_results.dat], 61 41 5, [stdout], [stderr]) 62 42 -
tests/GuiChecks/Potential/FitPotential/testsuite-potential-fit-potential.at
ra4dee7 r599b32 26 26 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0) 27 27 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 28 AT_CHECK([../../molecuilder \ 29 --parse-homologies $file \ 30 --set-random-number-engine "lagged_fibonacci607" \ 31 --random-number-engine-parameters "seed=1;" \ 32 --set-random-number-distribution "uniform_real" \ 33 --random-number-distribution-parameters "min=0;max=1;" \ 34 --fit-potential \ 35 --potential-type "morse" \ 36 --potential-charges 8 1 \ 37 --fragment-charges 1 8 1 \ 38 --set-threshold 1e-6 \ 39 --save-potentials length.potentials], 0, [stdout], [ignore]) 28 AT_CHECK([../../molecuilder --dry-run --parse-homologies $file --set-random-number-engine "lagged_fibonacci607" --random-number-engine-parameters "seed=1;" --set-random-number-distribution "uniform_real" --random-number-distribution-parameters "min=0;max=1;" --fit-potential --potential-type "morse" --potential-charges 8 1 --fragment-charges 1 8 1 --set-threshold 1e-6 --save-potentials length.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore]) 29 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore]) 30 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore]) 40 31 # check that L_2 error is below 1e-6 41 32 # check parameters to printed precision … … 51 42 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0) 52 43 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 53 AT_CHECK([../../molecuilder \ 54 --parse-homologies $file \ 55 --set-random-number-engine "lagged_fibonacci607" \ 56 --random-number-engine-parameters "seed=1;" \ 57 --set-random-number-distribution "uniform_real" \ 58 --random-number-distribution-parameters "min=0;max=1;" \ 59 --fit-potential \ 60 --potential-type "harmonic_bond" \ 61 --potential-charges 8 1 \ 62 --fragment-charges 1 8 1 \ 63 --set-threshold 1e-6 \ 64 --save-potentials harmonic.potentials], 0, [stdout], [ignore]) 44 AT_CHECK([../../molecuilder --dry-run --parse-homologies $file --set-random-number-engine "lagged_fibonacci607" --random-number-engine-parameters "seed=1;" --set-random-number-distribution "uniform_real" --random-number-distribution-parameters "min=0;max=1;" --fit-potential --potential-type "harmonic_bond" --potential-charges 8 1 --fragment-charges 1 8 1 --set-threshold 1e-6 --save-potentials harmonic.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore]) 45 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore]) 46 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore]) 65 47 # check that L_2 error is below 1e-6 66 48 # check parameters to printed precision … … 76 58 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0) 77 59 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 78 AT_CHECK([../../molecuilder \ 79 --parse-homologies $file \ 80 --set-random-number-engine "lagged_fibonacci607" \ 81 --random-number-engine-parameters "seed=1;" \ 82 --set-random-number-distribution "uniform_real" \ 83 --random-number-distribution-parameters "min=0;max=1;" \ 84 --fit-potential \ 85 --potential-type "harmonic_angle" \ 86 --potential-charges 1 8 1 \ 87 --fragment-charges 1 8 1 \ 88 --set-threshold 1e-6 \ 89 --save-potentials angle.potentials], 0, [stdout], [ignore]) 60 AT_CHECK([../../molecuilder --dry-run --parse-homologies $file --set-random-number-engine "lagged_fibonacci607" --random-number-engine-parameters "seed=1;" --set-random-number-distribution "uniform_real" --random-number-distribution-parameters "min=0;max=1;" --fit-potential --potential-type "harmonic_angle" --potential-charges 1 8 1 --fragment-charges 1 8 1 --set-threshold 1e-6 --save-potentials angle.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore]) 61 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore]) 62 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore]) 90 63 # check that L_2 error is below 1e-6 91 64 # check parameters to printed precision … … 101 74 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0) 102 75 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 103 AT_CHECK([../../molecuilder \ 104 --parse-homologies $file \ 105 --set-random-number-engine "lagged_fibonacci607" \ 106 --random-number-engine-parameters "seed=1;" \ 107 --set-random-number-distribution "uniform_real" \ 108 --random-number-distribution-parameters "min=0;max=1;" \ 109 --fit-potential \ 110 --potential-type "torsion" \ 111 --potential-charges 6 6 6 6 \ 112 --fragment-charges 6 6 6 6 1 1 1 1 1 1 1 1 1 1 \ 113 --set-threshold 2e-10 \ 114 --save-potentials torsion.potentials], 0, [stdout], [ignore]) 76 AT_CHECK([../../molecuilder --dry-run --parse-homologies $file --set-random-number-engine "lagged_fibonacci607" --random-number-engine-parameters "seed=1;" --set-random-number-distribution "uniform_real" --random-number-distribution-parameters "min=0;max=1;" --fit-potential --potential-type "torsion" --potential-charges 6 6 6 6 --fragment-charges 6 6 6 6 1 1 1 1 1 1 1 1 1 1 --set-threshold 2e-10 --save-potentials torsion.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore]) 77 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore]) 78 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore]) 115 79 # check that L_2 error is below 9e-12 ... just 2e-10 otherwise test takes tooo long 116 80 AT_CHECK([grep "torsion:.*particle_type1=6,.*particle_type2=6,.*particle_type3=6,.*particle_type4=6,.*spring_constant=.*,.*equilibrium_distance=.*;" torsion.potentials], 0, [ignore], [ignore]) … … 126 90 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0) 127 91 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 128 AT_CHECK([../../molecuilder \ 129 --parse-homologies $file \ 130 --set-random-number-engine "lagged_fibonacci607" \ 131 --random-number-engine-parameters "seed=1;" \ 132 --set-random-number-distribution "uniform_real" \ 133 --random-number-distribution-parameters "min=0;max=1;" \ 134 --fit-potential \ 135 --potential-type "improper" \ 136 --potential-charges 1 7 1 1 \ 137 --fragment-charges 7 1 1 1 \ 138 --set-threshold 3e-4 \ 139 --save-potentials improper.potentials], 0, [stdout], [ignore]) 92 AT_CHECK([../../molecuilder --dry-run --parse-homologies $file --set-random-number-engine "lagged_fibonacci607" --random-number-engine-parameters "seed=1;" --set-random-number-distribution "uniform_real" --random-number-distribution-parameters "min=0;max=1;" --fit-potential --potential-type "improper" --potential-charges 1 7 1 1 --fragment-charges 7 1 1 1 --set-threshold 3e-4 --save-potentials improper.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore]) 93 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore]) 94 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore]) 140 95 # check that L_2 error is below 3e-4 141 96 # check parameters to printed precision … … 152 107 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0) 153 108 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 154 AT_CHECK([../../molecuilder \ 155 --parse-homologies $file \ 156 --set-random-number-engine "lagged_fibonacci607" \ 157 --random-number-engine-parameters "seed=5;" \ 158 --set-random-number-distribution "uniform_real" \ 159 --random-number-distribution-parameters "min=0;max=1;" \ 160 --fit-potential \ 161 --potential-type "lennardjones" \ 162 --potential-charges 18 18 \ 163 --fragment-charges 18 18 \ 164 --set-threshold 7e-9 \ 165 --save-potentials lj.potentials], 0, [stdout], [ignore]) 109 AT_CHECK([../../molecuilder --dry-run --parse-homologies $file --set-random-number-engine "lagged_fibonacci607" --random-number-engine-parameters "seed=5;" --set-random-number-distribution "uniform_real" --random-number-distribution-parameters "min=0;max=1;" --fit-potential --potential-type "lennardjones" --potential-charges 18 18 --fragment-charges 18 18 --set-threshold 7e-9 --save-potentials lj.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore]) 110 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore]) 111 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore]) 166 112 # check that L_2 error is below 7e-11 ... just 7e-9 otherwise test takes too long 167 113 # check parameters to printed precision
Note:
See TracChangeset
for help on using the changeset viewer.
