- Timestamp:
- Mar 2, 2016, 10:26:53 AM (9 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:
- 2edf77
- Parents:
- df0c80
- git-author:
- Frederik Heber <heber@…> (02/27/16 11:49:57)
- git-committer:
- Frederik Heber <heber@…> (03/02/16 10:26:53)
- Location:
- tests/GuiChecks
- Files:
-
- 1 added
- 5 edited
- 1 moved
-
Filling/RegularGrid/testsuite-fill-regular-grid-with-minimum-distance-to-surface.at (added)
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Filling/testsuite-filling.at (modified) (1 diff)
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Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) (2 diffs)
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Makefile.am (modified) (1 diff)
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Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (modified) (3 diffs)
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Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (moved) (moved from tests/GuiChecks/Potential/FitParticleCharges/testsuite-potential-fit-partial-charges.at ) (2 diffs)
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Potential/FitPotential/testsuite-potential-fit-potential.at (modified) (4 diffs)
Legend:
- Unmodified
- Added
- Removed
-
tests/GuiChecks/Filling/testsuite-filling.at
rdf0c80 raf340c 34 34 m4_include([Filling/RegularGrid/testsuite-fill-regular-grid.at]) 35 35 m4_include([Filling/RegularGrid/testsuite-fill-regular-grid-with-surface.at]) 36 m4_include([Filling/RegularGrid/testsuite-fill-regular-grid-with-minimum-distance-to-surface.at]) 36 37 37 38 # filling shape's volumes -
tests/GuiChecks/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at
rdf0c80 raf340c 79 79 AT_CLEANUP 80 80 81 AT_SETUP([Fragmentation - Analyse long-range fragmentation results with OBC and forces]) 82 AT_KEYWORDS([fragmentation analyse-fragment-results forces longrange]) 83 84 file=BondFragmentLongRangeResults_OBC.dat 85 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0) 86 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 87 AT_CHECK([../../molecuilder --dry-run -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --analyse-fragment-results --fragment-resultfile $file --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [ignore]) 88 AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-analyse-fragment-results.py >session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore]) 89 AT_CHECK([../../molecuilderguitest session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore]) 90 AT_CHECK([diff alkane-3.data ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data], 0, [ignore], [ignore]) 91 92 AT_CLEANUP 93 81 94 # 82 95 # BondFragmentLongRangeResults.dat is created like this: … … 104 117 105 118 AT_CLEANUP 119 120 AT_SETUP([Fragmentation - Analyse long-range fragmentation results with PBC and forces]) 121 AT_KEYWORDS([fragmentation analyse-fragment-results forces longrange]) 122 123 file=BondFragmentLongRangeResults_PBC.dat 124 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0) 125 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 126 AT_CHECK([../../molecuilder --dry-run -i ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb -o tremolo --set-tremolo-atomdata "Id type x=3 u=3 F=3" --reset 1 --analyse-fragment-results --fragment-resultfile $file --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [ignore]) 127 AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-analyse-fragment-results.py >session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore]) 128 AT_CHECK([../../molecuilderguitest session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore]) 129 AT_CHECK([diff alkane-3.data ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data], 0, [ignore], [ignore]) 130 131 AT_CLEANUP -
tests/GuiChecks/Makefile.am
rdf0c80 raf340c 5 5 TESTSCRIPTS = \ 6 6 $(srcdir)/./Testlauncher/testsuite-testlauncher-works.at \ 7 $(srcdir)/./Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at \ 8 $(srcdir)/./Fragmentation/testsuite-fragmentation.at \ 9 $(srcdir)/./Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at \ 10 $(srcdir)/./Fragmentation/StoreSaturatedFragment/testsuite-fragmentation-store-saturated-fragment.at \ 11 $(srcdir)/./Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at \ 12 $(srcdir)/./Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at \ 13 $(srcdir)/./Atoms/ChangeElement/testsuite-atoms-change-element.at \ 14 $(srcdir)/./Atoms/Add/testsuite-atoms-add.at \ 15 $(srcdir)/./Atoms/Remove/testsuite-atoms-remove.at \ 16 $(srcdir)/./Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at \ 17 $(srcdir)/./Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at \ 18 $(srcdir)/./Atoms/TranslationToOrigin/testsuite-atoms-translation-to-origin.at \ 19 $(srcdir)/./Atoms/Saturate/testsuite-atoms-saturate_carbon.at \ 20 $(srcdir)/./Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at \ 21 $(srcdir)/./Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at \ 22 $(srcdir)/./Atoms/Mirror/testsuite-atoms-mirror.at \ 23 $(srcdir)/./Atoms/testsuite-atoms.at \ 24 $(srcdir)/./Atoms/Translation/testsuite-atoms-translation.at \ 25 $(srcdir)/./Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at \ 26 $(srcdir)/./Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at \ 27 $(srcdir)/./Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at \ 28 $(srcdir)/./Tesselation/testsuite-tesselation.at \ 29 $(srcdir)/./Tesselation/Convex/testsuite-tesselation-convex-envelope.at \ 30 $(srcdir)/./Tesselation/TriangleMatcher/testsuite-tesselation-trianglematcher.at \ 7 $(srcdir)/./Options/ElementsDb/testsuite-options-elements-db.at \ 8 $(srcdir)/./Options/SetDefaultName/testsuite-options-set-default-name.at \ 9 $(srcdir)/./Options/Help/testsuite-options-help.at \ 10 $(srcdir)/./Options/SetWorldTime/testsuite-options-set-world-time.at \ 11 $(srcdir)/./Options/FastParsing/testsuite-options-fast-parsing.at \ 12 $(srcdir)/./Options/Verbosity/testsuite-options-verbosity.at \ 13 $(srcdir)/./Options/testsuite-options.at \ 14 $(srcdir)/./Options/BondLengthTable/testsuite-options-bond-length-table.at \ 15 $(srcdir)/./Options/Warranty/testsuite-options-warranty.at \ 16 $(srcdir)/./Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at \ 17 $(srcdir)/./Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at \ 18 $(srcdir)/./Selection/Molecules/InvertMolecules/testsuite-selection-invert-molecules.at \ 19 $(srcdir)/./Selection/Molecules/PopMoleculeSelection/testsuite-selection-pop-molecule-selection.at \ 20 $(srcdir)/./Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at \ 21 $(srcdir)/./Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at \ 22 $(srcdir)/./Selection/Molecules/testsuite-selection-molecules.at \ 23 $(srcdir)/./Selection/Molecules/PushMoleculeSelection/testsuite-selection-push-molecule-selection.at \ 24 $(srcdir)/./Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at \ 25 $(srcdir)/./Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at \ 26 $(srcdir)/./Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at \ 27 $(srcdir)/./Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at \ 28 $(srcdir)/./Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at \ 29 $(srcdir)/./Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at \ 30 $(srcdir)/./Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at \ 31 $(srcdir)/./Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at \ 32 $(srcdir)/./Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at \ 33 $(srcdir)/./Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at \ 34 $(srcdir)/./Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at \ 35 $(srcdir)/./Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at \ 36 $(srcdir)/./Selection/Atoms/AtomByOrder/testsuite-selection-unselect-atom-by-order.at \ 37 $(srcdir)/./Selection/Atoms/testsuite-selection-atoms.at \ 38 $(srcdir)/./Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at \ 39 $(srcdir)/./Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at \ 40 $(srcdir)/./Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at \ 41 $(srcdir)/./Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at \ 42 $(srcdir)/./Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at \ 43 $(srcdir)/./Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at \ 44 $(srcdir)/./Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at \ 45 $(srcdir)/./Selection/Atoms/PushAtomSelection/testsuite-selection-push-atom-selection.at \ 46 $(srcdir)/./Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at \ 47 $(srcdir)/./Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at \ 48 $(srcdir)/./Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at \ 49 $(srcdir)/./Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at \ 50 $(srcdir)/./Selection/Atoms/InvertAtoms/testsuite-selection-invert-atoms.at \ 51 $(srcdir)/./Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at \ 52 $(srcdir)/./Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at \ 53 $(srcdir)/./Selection/Atoms/PopAtomSelection/testsuite-selection-pop-atom-selection.at \ 54 $(srcdir)/./Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at \ 55 $(srcdir)/./Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id-multiple.at \ 56 $(srcdir)/./Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at \ 57 $(srcdir)/./Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at \ 58 $(srcdir)/./Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id-multiple.at \ 59 $(srcdir)/./Selection/testsuite-selection.at \ 60 $(srcdir)/./Molecules/StretchBond/testsuite-molecules-stretch-bond.at \ 61 $(srcdir)/./Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at \ 62 $(srcdir)/./Molecules/testsuite-molecules.at \ 63 $(srcdir)/./Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at \ 64 $(srcdir)/./Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at \ 65 $(srcdir)/./Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at \ 66 $(srcdir)/./Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at \ 67 $(srcdir)/./Molecules/Copy/testsuite-molecules-copy-molecule.at \ 68 $(srcdir)/./Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at \ 69 $(srcdir)/./Molecules/Remove/testsuite-molecules-remove.at \ 70 $(srcdir)/./Molecules/ChangeBondAngle/testsuite-molecules-change-bond-angle.at \ 71 $(srcdir)/./Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at \ 72 $(srcdir)/./Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at \ 73 $(srcdir)/./Molecules/SaveBonds/testsuite-molecules-save-bonds.at \ 74 $(srcdir)/./Molecules/SaveTemperature/testsuite-molecules-save-temperature.at \ 75 $(srcdir)/./Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at \ 76 $(srcdir)/./Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at \ 77 $(srcdir)/./Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at \ 78 $(srcdir)/./Molecules/Translation/testsuite-molecules-translation.at \ 79 $(srcdir)/./Analysis/testsuite-analysis.at \ 80 $(srcdir)/./Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at \ 81 $(srcdir)/./Analysis/PointCorrelation/testsuite-analysis-point-correlation.at \ 82 $(srcdir)/./Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at \ 83 $(srcdir)/./Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at \ 84 $(srcdir)/./Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at \ 85 $(srcdir)/./Analysis/DipoleAngularCorrelation-PeriodicBoundaries/testsuite-analysis-dipole-angular-correlation-periodic-boundaries.at \ 86 $(srcdir)/./Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at \ 87 $(srcdir)/./Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at \ 88 $(srcdir)/./Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at \ 89 $(srcdir)/./Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at \ 90 $(srcdir)/./Parser/Pdb/testsuite-parser-pdb-empty.at \ 91 $(srcdir)/./Parser/Pdb/testsuite-parser-pdb-load.at \ 92 $(srcdir)/./Parser/Pdb/testsuite-parser-pdb-load-multiply.at \ 93 $(srcdir)/./Parser/Pdb/testsuite-parser-pdb-save.at \ 94 $(srcdir)/./Parser/Pdb/testsuite-parser-pdb-with-conects.at \ 95 $(srcdir)/./Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at \ 96 $(srcdir)/./Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at \ 97 $(srcdir)/./Parser/Pdb/testsuite-parser-pdb-load-various.at \ 98 $(srcdir)/./Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at \ 99 $(srcdir)/./Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-resetatomdata.at \ 100 $(srcdir)/./Parser/Tremolo/testsuite-parser-tremolo-save-unique_usedfields.at \ 101 $(srcdir)/./Parser/Tremolo/testsuite-parser-tremolo-save.at \ 102 $(srcdir)/./Parser/Tremolo/testsuite-parser-tremolo-improper.at \ 103 $(srcdir)/./Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at \ 104 $(srcdir)/./Parser/Tremolo/testsuite-parser-tremolo-empty.at \ 105 $(srcdir)/./Parser/Tremolo/testsuite-parser-tremolo-load.at \ 106 $(srcdir)/./Parser/Psi3/testsuite-parser-psi3-load-multiply.at \ 107 $(srcdir)/./Parser/Psi3/testsuite-parser-psi3-empty.at \ 108 $(srcdir)/./Parser/Psi3/testsuite-parser-psi3-save.at \ 109 $(srcdir)/./Parser/Psi3/testsuite-parser-psi3-load.at \ 110 $(srcdir)/./Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at \ 111 $(srcdir)/./Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at \ 112 $(srcdir)/./Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at \ 31 113 $(srcdir)/./Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-reference.at \ 32 114 $(srcdir)/./Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-wavefunction.at \ 33 $(srcdir)/./Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at \34 $(srcdir)/./Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at \35 115 $(srcdir)/./Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at \ 36 116 $(srcdir)/./Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-none.at \ 117 $(srcdir)/./Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at \ 37 118 $(srcdir)/./Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at \ 38 $(srcdir)/./Parser/Psi3/testsuite-parser-psi3-load.at \ 39 $(srcdir)/./Parser/Psi3/testsuite-parser-psi3-empty.at \ 40 $(srcdir)/./Parser/Psi3/testsuite-parser-psi3-save.at \ 41 $(srcdir)/./Parser/Psi3/testsuite-parser-psi3-load-multiply.at \ 42 $(srcdir)/./Parser/Mpqc/testsuite-parser-mpqc-save.at \ 119 $(srcdir)/./Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at \ 43 120 $(srcdir)/./Parser/Mpqc/testsuite-parser-mpqc-empty.at \ 44 121 $(srcdir)/./Parser/Mpqc/testsuite-parser-mpqc-load.at \ 45 122 $(srcdir)/./Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at \ 46 $(srcdir)/./Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-resetatomdata.at \ 47 $(srcdir)/./Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at \ 123 $(srcdir)/./Parser/Mpqc/testsuite-parser-mpqc-save.at \ 124 $(srcdir)/./Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at \ 125 $(srcdir)/./Parser/Xyz/testsuite-parser-xyz-load-various.at \ 126 $(srcdir)/./Parser/Xyz/testsuite-parser-xyz-save.at \ 127 $(srcdir)/./Parser/Xyz/testsuite-parser-xyz-load-multiply.at \ 128 $(srcdir)/./Parser/Xyz/testsuite-parser-xyz-load.at \ 129 $(srcdir)/./Parser/Xyz/testsuite-parser-xyz-empty.at \ 130 $(srcdir)/./Parser/Tremolo-Exttypes/testsuite-parser-tremolo-save-selected-atoms-as-exttypes.at \ 131 $(srcdir)/./Parser/testsuite-parser.at \ 48 132 $(srcdir)/./Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at \ 133 $(srcdir)/./Parser/Pcp/testsuite-parser-pcp-empty.at \ 49 134 $(srcdir)/./Parser/Pcp/testsuite-parser-pcp-load-multiply.at \ 50 135 $(srcdir)/./Parser/Pcp/testsuite-parser-pcp-load.at \ 51 $(srcdir)/./Parser/Pcp/testsuite-parser-pcp-empty.at \52 136 $(srcdir)/./Parser/Pcp/testsuite-parser-pcp-save.at \ 53 $(srcdir)/./Parser/Tremolo-Exttypes/testsuite-parser-tremolo-save-selected-atoms-as-exttypes.at \ 54 $(srcdir)/./Parser/Xyz/testsuite-parser-xyz-load-multiply.at \ 55 $(srcdir)/./Parser/Xyz/testsuite-parser-xyz-load-various.at \ 56 $(srcdir)/./Parser/Xyz/testsuite-parser-xyz-empty.at \ 57 $(srcdir)/./Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at \ 58 $(srcdir)/./Parser/Xyz/testsuite-parser-xyz-save.at \ 59 $(srcdir)/./Parser/Xyz/testsuite-parser-xyz-load.at \ 60 $(srcdir)/./Parser/testsuite-parser.at \ 61 $(srcdir)/./Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at \ 62 $(srcdir)/./Parser/Pdb/testsuite-parser-pdb-load.at \ 63 $(srcdir)/./Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at \ 64 $(srcdir)/./Parser/Pdb/testsuite-parser-pdb-empty.at \ 65 $(srcdir)/./Parser/Pdb/testsuite-parser-pdb-with-conects.at \ 66 $(srcdir)/./Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at \ 67 $(srcdir)/./Parser/Pdb/testsuite-parser-pdb-load-various.at \ 68 $(srcdir)/./Parser/Pdb/testsuite-parser-pdb-load-multiply.at \ 69 $(srcdir)/./Parser/Pdb/testsuite-parser-pdb-save.at \ 70 $(srcdir)/./Parser/Tremolo/testsuite-parser-tremolo-load.at \ 71 $(srcdir)/./Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at \ 72 $(srcdir)/./Parser/Tremolo/testsuite-parser-tremolo-save-unique_usedfields.at \ 73 $(srcdir)/./Parser/Tremolo/testsuite-parser-tremolo-save.at \ 74 $(srcdir)/./Parser/Tremolo/testsuite-parser-tremolo-empty.at \ 75 $(srcdir)/./Parser/Tremolo/testsuite-parser-tremolo-improper.at \ 76 $(srcdir)/./Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at \ 77 $(srcdir)/./Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at \ 78 $(srcdir)/./Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at \ 79 $(srcdir)/./Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at \ 80 $(srcdir)/./Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at \ 81 $(srcdir)/./Analysis/testsuite-analysis.at \ 82 $(srcdir)/./Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at \ 83 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$(srcdir)/./Domain/ScaleBox/testsuite-domain-scale-box.at \ 96 $(srcdir)/./Domain/SetBoundaryConditions/testsuite-domain-set-boundary-conditions.at \ 97 $(srcdir)/./Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at \ 98 $(srcdir)/./Selection/Atoms/testsuite-selection-atoms.at \ 99 $(srcdir)/./Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at \ 100 $(srcdir)/./Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at \ 101 $(srcdir)/./Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id-multiple.at \ 102 $(srcdir)/./Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id-multiple.at \ 103 $(srcdir)/./Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at \ 104 $(srcdir)/./Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at \ 105 $(srcdir)/./Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at \ 106 $(srcdir)/./Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at \ 107 $(srcdir)/./Selection/Atoms/PushAtomSelection/testsuite-selection-push-atom-selection.at \ 108 $(srcdir)/./Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at \ 109 $(srcdir)/./Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at \ 110 $(srcdir)/./Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at \ 111 $(srcdir)/./Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at \ 112 $(srcdir)/./Selection/Atoms/InvertAtoms/testsuite-selection-invert-atoms.at \ 113 $(srcdir)/./Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at \ 114 $(srcdir)/./Selection/Atoms/PopAtomSelection/testsuite-selection-pop-atom-selection.at \ 115 $(srcdir)/./Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at \ 116 $(srcdir)/./Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at \ 117 $(srcdir)/./Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at \ 118 $(srcdir)/./Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at \ 119 $(srcdir)/./Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at \ 120 $(srcdir)/./Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at \ 121 $(srcdir)/./Selection/Atoms/AtomByOrder/testsuite-selection-unselect-atom-by-order.at \ 122 $(srcdir)/./Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at \ 123 $(srcdir)/./Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at \ 124 $(srcdir)/./Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at \ 125 $(srcdir)/./Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at \ 126 $(srcdir)/./Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at \ 127 $(srcdir)/./Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at \ 128 $(srcdir)/./Selection/Molecules/testsuite-selection-molecules.at \ 129 $(srcdir)/./Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at \ 130 $(srcdir)/./Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at \ 131 $(srcdir)/./Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at \ 132 $(srcdir)/./Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at \ 133 $(srcdir)/./Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at \ 134 $(srcdir)/./Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at \ 135 $(srcdir)/./Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at \ 136 $(srcdir)/./Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at \ 137 $(srcdir)/./Selection/Molecules/InvertMolecules/testsuite-selection-invert-molecules.at \ 138 $(srcdir)/./Selection/Molecules/PushMoleculeSelection/testsuite-selection-push-molecule-selection.at \ 139 $(srcdir)/./Selection/Molecules/PopMoleculeSelection/testsuite-selection-pop-molecule-selection.at \ 140 $(srcdir)/./Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at \ 141 $(srcdir)/./Selection/testsuite-selection.at \ 137 $(srcdir)/./Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at \ 138 $(srcdir)/./Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at \ 139 $(srcdir)/./Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at \ 140 $(srcdir)/./Fragmentation/StoreSaturatedFragment/testsuite-fragmentation-store-saturated-fragment.at \ 141 $(srcdir)/./Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at \ 142 $(srcdir)/./Fragmentation/testsuite-fragmentation.at \ 143 $(srcdir)/./Bond/Add/testsuite-bond-add_multiple.at \ 144 $(srcdir)/./Bond/Add/testsuite-bond-add.at \ 145 $(srcdir)/./Bond/AdjacencyMatcher/testsuite-bond-adjacencymatcher.at \ 146 $(srcdir)/./Bond/Remove/testsuite-bond-remove.at \ 147 $(srcdir)/./Bond/Remove/testsuite-bond-remove_multiple.at \ 148 $(srcdir)/./Bond/testsuite-bond.at \ 149 $(srcdir)/./Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at \ 150 $(srcdir)/./Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at \ 151 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$(srcdir)/./Potential/testsuite-potential.at \ 152 $(srcdir)/./Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at \153 157 $(srcdir)/./Potential/FitPotential/testsuite-potential-fit-potential.at \ 154 $(srcdir)/./Bond/Add/testsuite-bond-add.at \ 155 $(srcdir)/./Bond/Add/testsuite-bond-add_multiple.at \ 156 $(srcdir)/./Bond/Remove/testsuite-bond-remove_multiple.at \ 157 $(srcdir)/./Bond/Remove/testsuite-bond-remove.at \ 158 $(srcdir)/./Bond/testsuite-bond.at \ 159 $(srcdir)/./Bond/AdjacencyMatcher/testsuite-bond-adjacencymatcher.at \ 160 $(srcdir)/./Molecules/SaveBonds/testsuite-molecules-save-bonds.at \ 161 $(srcdir)/./Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at \ 162 $(srcdir)/./Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at \ 163 $(srcdir)/./Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at \ 164 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$(srcdir)/./Domain/CenterOnEdge/testsuite-domain-center-on-edge.at \ 193 $(srcdir)/./Domain/SetBoundaryConditions/testsuite-domain-set-boundary-conditions.at \ 194 $(srcdir)/./Domain/testsuite-domain.at \ 195 $(srcdir)/./Domain/CenterInBox/testsuite-domain-center-in-box.at \ 196 $(srcdir)/./Domain/BoundInBox/testsuite-domain-bound-in-box.at \ 197 $(srcdir)/./Domain/ChangeBox/testsuite-domain-change-box.at \ 198 $(srcdir)/./Tesselation/testsuite-tesselation.at \ 199 $(srcdir)/./Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at \ 200 $(srcdir)/./Tesselation/TriangleMatcher/testsuite-tesselation-trianglematcher.at \ 201 $(srcdir)/./Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at \ 202 $(srcdir)/./Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at \ 203 $(srcdir)/./Tesselation/Convex/testsuite-tesselation-convex-envelope.at 203 204 204 205 DISTCLEANFILES = atconfig -
tests/GuiChecks/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at
rdf0c80 raf340c 28 28 AT_CHECK([grep -v "Command.*DryRun" session-molecules-tremolo-dbond-file.py >session-molecules-tremolo-dbond-file_new.py], 0, [ignore], [ignore]) 29 29 AT_CHECK([../../molecuilderguitest session-molecules-tremolo-dbond-file_new.py], 0, [stdout], [stderr]) 30 AT_CHECK([fgrep -c "CONECT 7153 6098 5949 5922" $file], 0, [130 AT_CHECK([fgrep -c "CONECT 10 3 2 1" $file], 0, [1 31 31 ], [ignore]) 32 32 … … 45 45 AT_CHECK([grep -v "Command.*DryRun" session-molecules-tremolo-dbond-file.py >session-molecules-tremolo-dbond-file_new.py], 0, [ignore], [ignore]) 46 46 AT_CHECK([../../molecuilderguitest session-molecules-tremolo-dbond-file_new.py], 0, [stdout], [stderr]) 47 AT_CHECK([fgrep -c "CONECT 7153 6098 5949 5922" $file], 0, [147 AT_CHECK([fgrep -c "CONECT 10 3 2 1" $file], 0, [1 48 48 ], [ignore]) 49 49 … … 62 62 AT_CHECK([grep -v "Command.*DryRun" session-molecules-tremolo-dbond-file.py >session-molecules-tremolo-dbond-file_new.py], 0, [ignore], [ignore]) 63 63 AT_CHECK([../../molecuilderguitest session-molecules-tremolo-dbond-file_new.py], 0, [stdout], [stderr]) 64 AT_CHECK([fgrep -c "CONECT 7153 6098 5949 5922" $file], 0, [164 AT_CHECK([fgrep -c "CONECT 10 3 2 1" $file], 0, [1 65 65 ], [ignore]) 66 66 -
tests/GuiChecks/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at
rdf0c80 raf340c 16 16 # along with this program. If not, see <http://www.gnu.org/licenses/>. 17 17 # 18 ### fit parti cle charges18 ### fit partial particle charges 19 19 20 20 # the potential has been generated by: 21 21 # ./molecuilder -i pre/water.pdb --center-in-box "8,0,8,0,0,8" --select-all-atoms --fragment-molecule BondFragment --distance 2 --order 1 --fragment-automation --server-address 127.0.0.1 --server-port 1026 --DoLongrange 1 --grid 4 --DoPrintDebug 1 --DoValenceOnly 0 --analyse-fragment-results --store-grids 1 --save-homologies homology_grid_4_full.dat 22 22 23 AT_SETUP([Potential - Fit parti clecharges to water])23 AT_SETUP([Potential - Fit partial charges to water]) 24 24 AT_KEYWORDS([potential parse-homologies fit-partial-charges]) 25 25 AT_SKIP_IF([../../molecuilder --help fit-partial-charges; if test $? -eq 5; then /bin/true; else /bin/false; fi]) … … 30 30 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$file $file], 0) 31 31 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 32 AT_CHECK([../../molecuilder --dry-run --parse-homologies $file --fit-partial-charges -- potential-file water.particles --fragment-charges 8 1 1 --radius 1.5 --no-dry-run --store-session session-potential-fit-partial-charges.py --session-type python], 0, [stdout], [ignore])32 AT_CHECK([../../molecuilder --dry-run --parse-homologies $file --fit-partial-charges --fragment-charges 8 1 1 --radius 1.5 --no-dry-run --store-session session-potential-fit-partial-charges.py --session-type python], 0, [stdout], [ignore]) 33 33 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-partial-charges.py >session-potential-fit-partial-charges_new.py], 0, [ignore], [ignore]) 34 34 AT_CHECK([../../molecuilderguitest session-potential-fit-partial-charges_new.py], 0, [stdout], [ignore]) -
tests/GuiChecks/Potential/FitPotential/testsuite-potential-fit-potential.at
rdf0c80 raf340c 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 --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])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 5e-6 --save-potentials length.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore]) 29 29 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore]) 30 30 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore]) 31 31 # check that L_2 error is below 1e-6 32 32 # check parameters to printed precision 33 AT_CHECK([grep "morse:.*particle_type1=8,.*particle_type2=1,.*spring_constant=1.2 7.*,.*equilibrium_distance=1.78.*,.*dissociation_energy=0.19.*;" length.potentials], 0, [ignore], [ignore])33 AT_CHECK([grep "morse:.*particle_type1=8,.*particle_type2=1,.*spring_constant=1.2.*,.*equilibrium_distance=1.7.*,.*dissociation_energy=0.19.*;" length.potentials], 0, [ignore], [ignore]) 34 34 35 35 AT_CLEANUP … … 42 42 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0) 43 43 AT_CHECK([chmod u+w $file], 0, [ignore], [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])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 5e-6 --save-potentials harmonic.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore]) 45 45 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore]) 46 46 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore]) 47 # check that L_2 error is below 1e-647 # check that L_2 error is below 5e-6 48 48 # check parameters to printed precision 49 49 AT_CHECK([grep "harmonic_bond:.*particle_type1=8,.*particle_type2=1,.*spring_constant=0.29.*,.*equilibrium_distance=1.8.*;" harmonic.potentials], 0, [ignore], [ignore]) … … 74 74 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0) 75 75 AT_CHECK([chmod u+w $file], 0, [ignore], [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])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 1e-9 --save-potentials torsion.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore]) 77 77 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore]) 78 78 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore]) … … 107 107 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0) 108 108 AT_CHECK([chmod u+w $file], 0, [ignore], [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])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-8 --save-potentials lj.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore]) 110 110 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore]) 111 111 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore]) 112 # check that L_2 error is below 7e-11 ... just 7e- 9otherwise test takes too long112 # check that L_2 error is below 7e-11 ... just 7e-8 otherwise test takes too long 113 113 # check parameters to printed precision 114 114 AT_CHECK([grep "lennardjones:.*particle_type1=18,.*particle_type2=18,.*epsilon=.*,.*sigma=.*;" lj.potentials], 0, [ignore], [ignore])
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