- Timestamp:
- Mar 16, 2017, 6:48:58 AM (8 years ago)
- Branches:
- Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph_documentation, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable
- Children:
- 917c46
- Parents:
- cb20c0
- Location:
- tests/GuiChecks
- Files:
-
- 11 added
- 18 edited
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Atoms/Saturate/testsuite-atoms-saturate-atoms-bonded_atoms.at (added)
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Atoms/Saturate/testsuite-atoms-saturate-atoms-carbon.at (added)
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Atoms/Saturate/testsuite-atoms-saturate-atoms-nitrogen.at (added)
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Atoms/testsuite-atoms.at (modified) (1 diff)
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Bond/SetDegree/testsuite-bond-set-degree.at (added)
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Bond/SetDegree/testsuite-bond-set-degree_multiple.at (added)
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Bond/testsuite-bond.at (modified) (1 diff)
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Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) (3 diffs)
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Filling/FillSurface/testsuite-fill-surface-micelle.at (modified) (3 diffs)
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Filling/RegularGrid/testsuite-fill-regular-grid-with-surface.at (modified) (4 diffs)
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Filling/RegularGrid/testsuite-fill-regular-grid.at (modified) (3 diffs)
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Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) (8 diffs)
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Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (added)
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Fragmentation/testsuite-fragmentation.at (modified) (2 diffs)
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Makefile.am (modified) (1 diff)
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Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) (3 diffs)
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Options/testsuite-options.at (modified) (1 diff)
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Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (modified) (2 diffs)
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Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (modified) (1 diff)
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Parser/Tremolo/testsuite-parser-tremolo-improper.at (modified) (1 diff)
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Parser/testsuite-parser.at (modified) (1 diff)
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Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) (1 diff)
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Potential/FitPotential/testsuite-potential-fit-potential.at (modified) (8 diffs)
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Potential/SaveParseParticleParameters/testsuite-potential-save-parse-particle-parameters.at (added)
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Potential/SaveParsePotentials/testsuite-potential-save-parse-potentials.at (added)
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Potential/testsuite-potential.at (modified) (1 diff)
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WorldTime/SetWorldTime/testsuite-worldtime-set-world-time.at (added)
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WorldTime/StepWorldTime/testsuite-worldtime-step-world-time.at (added)
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WorldTime/testsuite-worldtime.at (added)
Legend:
- Unmodified
- Added
- Removed
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tests/GuiChecks/Atoms/testsuite-atoms.at
rcb20c0 rd50b91 46 46 47 47 # saturate atoms 48 m4_include([Atoms/Saturate/testsuite-atoms-saturate_carbon.at]) 49 m4_include([Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at]) 48 m4_include([Atoms/Saturate/testsuite-atoms-saturate-atoms-carbon.at]) 49 m4_include([Atoms/Saturate/testsuite-atoms-saturate-atoms-nitrogen.at]) 50 m4_include([Atoms/Saturate/testsuite-atoms-saturate-atoms-bonded_atoms.at]) -
tests/GuiChecks/Bond/testsuite-bond.at
rcb20c0 rd50b91 28 28 # adjacency matcher 29 29 m4_include([Bond/AdjacencyMatcher/testsuite-bond-adjacencymatcher.at]) 30 31 # set degree 32 m4_include([Bond/SetDegree/testsuite-bond-set-degree.at]) 33 m4_include([Bond/SetDegree/testsuite-bond-set-degree_multiple.at]) 34 -
tests/GuiChecks/Domain/RepeatBox/testsuite-domain-repeat-box.at
rcb20c0 rd50b91 64 64 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0) 65 65 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 66 AT_CHECK([../../molecuilder --dry-run --parse- tremolo-potentials ec.potentials -i $file -o tremolo -d 2 2 2 --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr])66 AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters ec.potentials -i $file -o tremolo -d 2 2 2 --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr]) 67 67 AT_CHECK([grep -v "Command.*DryRun" session-domain-repeat-box.py >session-domain-repeat-box_new.py], 0, [ignore], [ignore]) 68 68 AT_CHECK([../../molecuilderguitest session-domain-repeat-box_new.py], 0, [stdout], [stderr]) … … 118 118 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0) 119 119 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 120 AT_CHECK([../../molecuilder --dry-run --parse- tremolo-potentials ec.potentials -i $file -o tremolo -d 2 2 2 --undo --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr])120 AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters ec.potentials -i $file -o tremolo -d 2 2 2 --undo --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr]) 121 121 AT_CHECK([grep -v "Command.*DryRun" session-domain-repeat-box.py >session-domain-repeat-box_new.py], 0, [ignore], [ignore]) 122 122 AT_CHECK([../../molecuilderguitest session-domain-repeat-box_new.py], 0, [stdout], [stderr]) … … 172 172 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0) 173 173 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 174 AT_CHECK([../../molecuilder --dry-run --parse- tremolo-potentials ec.potentials -i $file -o tremolo -d 2 2 2 --undo --redo --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr])174 AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters ec.potentials -i $file -o tremolo -d 2 2 2 --undo --redo --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr]) 175 175 AT_CHECK([grep -v "Command.*DryRun" session-domain-repeat-box.py >session-domain-repeat-box_new.py], 0, [ignore], [ignore]) 176 176 AT_CHECK([../../molecuilderguitest session-domain-repeat-box_new.py], 0, [stdout], [stderr]) -
tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-micelle.at
rcb20c0 rd50b91 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 --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"27 AT_CHECK([../../molecuilder --parse-particle-parameters 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" 28 28 ], 0, [stdout], [stderr]) 29 29 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/tensid.data], 0, [ignore], [ignore]) … … 39 39 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.potentials .], 0) 40 40 AT_CHECK([chmod u+w $file], 0) 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" --undo41 AT_CHECK([../../molecuilder --parse-particle-parameters 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 42 42 ], 0, [stdout], [stderr]) 43 43 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) … … 53 53 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.potentials .], 0) 54 54 AT_CHECK([chmod u+w $file], 0) 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 --redo55 AT_CHECK([../../molecuilder --parse-particle-parameters 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 56 56 ], 0, [stdout], [stderr]) 57 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/RegularGrid/testsuite-fill-regular-grid-with-surface.at
rcb20c0 rd50b91 25 25 AT_CHECK([chmod u+w $file], 0) 26 26 # check that specifying radius but selecting no atoms is wrong 27 AT_CHECK([../../molecuilder --dry-run --parse- tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --no-dry-run --store-session session-fill-regular-grid-with-surface.py --session-type python], 0, [stdout], [stderr])27 AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --no-dry-run --store-session session-fill-regular-grid-with-surface.py --session-type python], 0, [stdout], [stderr]) 28 28 AT_CHECK([grep -v "Command.*DryRun" session-fill-regular-grid-with-surface.py >session-fill-regular-grid-with-surface_new.py], 0, [ignore], [ignore]) 29 29 AT_CHECK([../../molecuilderguitest session-fill-regular-grid-with-surface_new.py], 5, [stdout], [stderr]) … … 37 37 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/double_sles.data $file], 0) 38 38 AT_CHECK([chmod u+w $file], 0) 39 AT_CHECK([../../molecuilder --dry-run --parse- tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --no-dry-run --store-session session-fill-regular-grid-with-surface.py --session-type python], 0, [stdout], [stderr])39 AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --no-dry-run --store-session session-fill-regular-grid-with-surface.py --session-type python], 0, [stdout], [stderr]) 40 40 AT_CHECK([grep -v "Command.*DryRun" session-fill-regular-grid-with-surface.py >session-fill-regular-grid-with-surface_new.py], 0, [ignore], [ignore]) 41 41 AT_CHECK([../../molecuilderguitest session-fill-regular-grid-with-surface_new.py], 0, [stdout], [stderr]) … … 51 51 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/double_sles.data $file], 0) 52 52 AT_CHECK([chmod u+w $file], 0) 53 AT_CHECK([../../molecuilder --dry-run --parse- tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --undo --no-dry-run --store-session session-fill-regular-grid-with-surface.py --session-type python], 0, [stdout], [stderr])53 AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --undo --no-dry-run --store-session session-fill-regular-grid-with-surface.py --session-type python], 0, [stdout], [stderr]) 54 54 AT_CHECK([grep -v "Command.*DryRun" session-fill-regular-grid-with-surface.py >session-fill-regular-grid-with-surface_new.py], 0, [ignore], [ignore]) 55 55 AT_CHECK([../../molecuilderguitest session-fill-regular-grid-with-surface_new.py], 0, [stdout], [stderr]) … … 65 65 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/double_sles.data $file], 0) 66 66 AT_CHECK([chmod u+w $file], 0) 67 AT_CHECK([../../molecuilder --dry-run --parse- tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --undo --redo --no-dry-run --store-session session-fill-regular-grid-with-surface.py --session-type python], 0, [stdout], [stderr])67 AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --undo --redo --no-dry-run --store-session session-fill-regular-grid-with-surface.py --session-type python], 0, [stdout], [stderr]) 68 68 AT_CHECK([grep -v "Command.*DryRun" session-fill-regular-grid-with-surface.py >session-fill-regular-grid-with-surface_new.py], 0, [ignore], [ignore]) 69 69 AT_CHECK([../../molecuilderguitest session-fill-regular-grid-with-surface_new.py], 0, [stdout], [stderr]) -
tests/GuiChecks/Filling/RegularGrid/testsuite-fill-regular-grid.at
rcb20c0 rd50b91 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/single_sles.data $file], 0) 25 25 AT_CHECK([chmod u+w $file], 0) 26 AT_CHECK([../../molecuilder --dry-run --parse- tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 11 --mesh-offset "0.5,0.5,0.5" --min-distance 3.1 --no-dry-run --store-session session-fill-regular-grid.py --session-type python], 0, [stdout], [stderr])26 AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 11 --mesh-offset "0.5,0.5,0.5" --min-distance 3.1 --no-dry-run --store-session session-fill-regular-grid.py --session-type python], 0, [stdout], [stderr]) 27 27 AT_CHECK([grep -v "Command.*DryRun" session-fill-regular-grid.py >session-fill-regular-grid_new.py], 0, [ignore], [ignore]) 28 28 AT_CHECK([../../molecuilderguitest session-fill-regular-grid_new.py], 0, [stdout], [stderr]) … … 38 38 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/single_sles.data $file], 0) 39 39 AT_CHECK([chmod u+w $file], 0) 40 AT_CHECK([../../molecuilder --dry-run --parse- tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 11 --mesh-offset "0.5,0.5,0.5" --min-distance 3.1 --undo --no-dry-run --store-session session-fill-regular-grid.py --session-type python], 0, [stdout], [stderr])40 AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 11 --mesh-offset "0.5,0.5,0.5" --min-distance 3.1 --undo --no-dry-run --store-session session-fill-regular-grid.py --session-type python], 0, [stdout], [stderr]) 41 41 AT_CHECK([grep -v "Command.*DryRun" session-fill-regular-grid.py >session-fill-regular-grid_new.py], 0, [ignore], [ignore]) 42 42 AT_CHECK([../../molecuilderguitest session-fill-regular-grid_new.py], 0, [stdout], [stderr]) … … 52 52 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/single_sles.data $file], 0) 53 53 AT_CHECK([chmod u+w $file], 0) 54 AT_CHECK([../../molecuilder --dry-run --parse- tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 11 --mesh-offset "0.5,0.5,0.5" --min-distance 3.1 --undo --redo --no-dry-run --store-session session-fill-regular-grid.py --session-type python], 0, [stdout], [stderr])54 AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 11 --mesh-offset "0.5,0.5,0.5" --min-distance 3.1 --undo --redo --no-dry-run --store-session session-fill-regular-grid.py --session-type python], 0, [stdout], [stderr]) 55 55 AT_CHECK([grep -v "Command.*DryRun" session-fill-regular-grid.py >session-fill-regular-grid_new.py], 0, [ignore], [ignore]) 56 56 AT_CHECK([../../molecuilderguitest session-fill-regular-grid_new.py], 0, [stdout], [stderr]) -
tests/GuiChecks/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at
rcb20c0 rd50b91 20 20 # 21 21 # BondFragmentShortRangeResults.dat is created like this: 22 # ./molecuilder -i pre/alkane-3.pdb --change-box 20,0,20,0,0,20 --set-parser-parameters mpqc --parser-parameters "theory=CLHF;basis=6-31G;" --set-boundary-conditions Ignore Ignore Ignore --update-molecules --select-all-atoms --fragment-molecule BondFragment --DoSaturate 1 --ExcludeHydrogen 1 --distance 2. --order 6 --fragment-automation --DoLongrange 0 --server-address 127.0.0.1 --server-port 1026 -- fragment-resultfileBondFragmentShortRangeResults.dat22 # ./molecuilder -i pre/alkane-3.pdb --change-box 20,0,20,0,0,20 --set-parser-parameters mpqc --parser-parameters "theory=CLHF;basis=6-31G;" --set-boundary-conditions Ignore Ignore Ignore --update-molecules --select-all-atoms --fragment-molecule BondFragment --DoSaturate 1 --ExcludeHydrogen 1 --distance 2. --order 6 --fragment-automation --DoLongrange 0 --server-address 127.0.0.1 --server-port 1026 --save-fragment-results BondFragmentShortRangeResults.dat 23 23 24 24 AT_SETUP([Fragmentation - Analyse short-range fragmentation results]) 25 AT_KEYWORDS([fragmentation analyse-fragment-results])25 AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results]) 26 26 27 27 file=BondFragmentShortRangeResults.dat 28 28 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0) 29 29 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 30 AT_CHECK([../../molecuilder --dry-run -- analyse-fragment-results --fragment-resultfile $file--no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [ignore])30 AT_CHECK([../../molecuilder --dry-run --parse-fragment-results $file --analyse-fragment-results --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [ignore]) 31 31 AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-analyse-fragment-results.py >session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore]) 32 32 AT_CHECK([../../molecuilderguitest session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore]) … … 41 41 42 42 AT_SETUP([Fragmentation - Analyse short-range fragmentation results with forces]) 43 AT_KEYWORDS([fragmentation analyse-fragment-results forces])43 AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results forces]) 44 44 45 45 file=BondFragmentShortRangeResults.dat 46 46 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0) 47 47 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 48 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])48 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 --parse-fragment-results $file --analyse-fragment-results --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [ignore]) 49 49 AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-analyse-fragment-results.py >session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore]) 50 50 AT_CHECK([../../molecuilderguitest session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore]) … … 55 55 # 56 56 # BondFragmentLongRangeResults.dat is created like this: 57 # ./molecuilder -i pre/alkane-3.pdb --change-box 20,0,20,0,0,20 --set-parser-parameters mpqc --parser-parameters "theory=CLHF;basis=6-31G;" --set-boundary-conditions Ignore Ignore Ignore --update-molecules --select-all-atoms --fragment-molecule BondFragment --DoSaturate 1 --ExcludeHydrogen 1 --distance 2. --order 6 --fragment-automation --DoLongrange 1 --DoValenceOnly 0 --grid-level 4 --near-field-cells 3 --server-address 127.0.0.1 --server-port 1026 -- fragment-resultfile BondFragmentLongRangeResults.dat57 # ./molecuilder -i pre/alkane-3.pdb --change-box 20,0,20,0,0,20 --set-parser-parameters mpqc --parser-parameters "theory=CLHF;basis=6-31G;" --set-boundary-conditions Ignore Ignore Ignore --update-molecules --select-all-atoms --fragment-molecule BondFragment --DoSaturate 1 --ExcludeHydrogen 1 --distance 2. --order 6 --fragment-automation --DoLongrange 1 --DoValenceOnly 0 --grid-level 4 --near-field-cells 3 --server-address 127.0.0.1 --server-port 1026 --save-fragment-results BondFragmentLongRangeResults_OBC.dat 58 58 59 59 AT_SETUP([Fragmentation - Analyse long-range fragmentation results with OBC]) 60 AT_KEYWORDS([fragmentation analyse-fragment-results])60 AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results]) 61 61 62 62 file=BondFragmentLongRangeResults_OBC.dat 63 63 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0) 64 64 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 65 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], [stderr])65 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 --parse-fragment-results $file --analyse-fragment-results --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [stderr]) 66 66 AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-analyse-fragment-results.py >session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore]) 67 67 AT_CHECK([../../molecuilderguitest session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [stderr]) … … 73 73 AT_CHECK([output=BondFragment_Eigenhistogram.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/$output], 0, [ignore], [ignore]) 74 74 AT_CHECK([output=BondFragment_IndexedEnergy.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/$output], 0, [ignore], [ignore]) 75 AT_CHECK([grep " File contains long-range information butlong-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [75 AT_CHECK([grep "long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [ 76 76 AT_CHECK([output=BondFragment_LongRangeEnergy.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/$output], 0, [ignore], [ignore]) 77 77 ]) … … 80 80 81 81 AT_SETUP([Fragmentation - Analyse long-range fragmentation results with OBC and forces]) 82 AT_KEYWORDS([fragmentation analyse-fragment-results forces longrange])82 AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results forces longrange]) 83 83 84 84 file=BondFragmentLongRangeResults_OBC.dat 85 85 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0) 86 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], [stderr])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 --parse-fragment-results $file --analyse-fragment-results --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [stderr]) 88 88 AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-analyse-fragment-results.py >session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore]) 89 89 AT_CHECK([../../molecuilderguitest session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [stderr]) 90 AT_CHECK([grep " File contains long-range information butlong-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [90 AT_CHECK([grep "long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [ 91 91 AT_CHECK([diff alkane-3.data ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data], 0, [ignore], [ignore]) 92 92 ]) … … 96 96 # 97 97 # BondFragmentLongRangeResults.dat is created like this: 98 # ./molecuilder -i pre/alkane-3.pdb --change-box 20,0,20,0,0,20 --set-parser-parameters mpqc --parser-parameters "theory=CLHF;basis=6-31G;" --set-boundary-conditions Wrap Wrap Wrap --update-molecules --select-all-atoms --fragment-molecule BondFragment --DoSaturate 1 --ExcludeHydrogen 1 --distance 2. --order 6 --fragment-automation --DoLongrange 1 --DoValenceOnly 0 --grid-level 4 --near-field-cells 3 --server-address 127.0.0.1 --server-port 1026 -- fragment-resultfile BondFragmentLongRangeResults.dat98 # ./molecuilder -i pre/alkane-3.pdb --change-box 20,0,20,0,0,20 --set-parser-parameters mpqc --parser-parameters "theory=CLHF;basis=6-31G;" --set-boundary-conditions Wrap Wrap Wrap --update-molecules --select-all-atoms --fragment-molecule BondFragment --DoSaturate 1 --ExcludeHydrogen 1 --distance 2. --order 6 --fragment-automation --DoLongrange 1 --DoValenceOnly 0 --grid-level 4 --near-field-cells 3 --server-address 127.0.0.1 --server-port 1026 --save-fragment-results BondFragmentLongRangeResults_PBC.dat 99 99 100 100 AT_SETUP([Fragmentation - Analyse long-range fragmentation results with PBC]) 101 AT_KEYWORDS([fragmentation analyse-fragment-results])101 AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results]) 102 102 103 103 file=BondFragmentLongRangeResults_PBC.dat 104 104 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0) 105 105 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 106 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], [stderr])106 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 --parse-fragment-results $file --analyse-fragment-results --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [stderr]) 107 107 AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-analyse-fragment-results.py >session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore]) 108 108 AT_CHECK([../../molecuilderguitest session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [stderr]) … … 114 114 AT_CHECK([output=BondFragment_Eigenhistogram.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/$output], 0, [ignore], [ignore]) 115 115 AT_CHECK([output=BondFragment_IndexedEnergy.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/$output], 0, [ignore], [ignore]) 116 AT_CHECK([grep " File contains long-range information butlong-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [116 AT_CHECK([grep "long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [ 117 117 AT_CHECK([output=BondFragment_LongRangeEnergy.dat; diff $output ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/$output], 0, [ignore], [ignore]) 118 118 ]) … … 121 121 122 122 AT_SETUP([Fragmentation - Analyse long-range fragmentation results with PBC and forces]) 123 AT_KEYWORDS([fragmentation analyse-fragment-results forces longrange])123 AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results forces longrange]) 124 124 125 125 file=BondFragmentLongRangeResults_PBC.dat 126 126 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/pre/$file $file], 0) 127 127 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 128 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], [stderr])128 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 --parse-fragment-results $file --analyse-fragment-results --no-dry-run --store-session session-fragmentation-analyse-fragment-results.py --session-type python], 0, [ignore], [stderr]) 129 129 AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-analyse-fragment-results.py >session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [ignore]) 130 130 AT_CHECK([../../molecuilderguitest session-fragmentation-analyse-fragment-results_new.py], 0, [ignore], [stderr]) 131 AT_CHECK([grep " File contains long-range information butlong-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [131 AT_CHECK([grep "long-range analysis capability not compiled in" stderr], 0, [ignore], [ignore], [ 132 132 AT_CHECK([diff alkane-3.data ${abs_top_srcdir}/tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data], 0, [ignore], [ignore]) 133 133 ]) -
tests/GuiChecks/Fragmentation/testsuite-fragmentation.at
rcb20c0 rd50b91 2 2 # MoleCuilder - creates and alters molecular systems 3 3 # Copyright (C) 2008-2012 University of Bonn 4 # Copyright (C) 2013 Frederik Heber4 # Copyright (C) 2013-2016 Frederik Heber 5 5 # 6 6 # This program is free software: you can redistribute it and/or modify … … 33 33 # check automation 34 34 m4_include([Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at]) 35 36 # parse/save state of FragmentationResultsContainer 37 m4_include([Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at]) -
tests/GuiChecks/Makefile.am
rcb20c0 rd50b91 5 5 TESTSCRIPTS = \ 6 6 $(srcdir)/./Testlauncher/testsuite-testlauncher-works.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 \ 7 $(srcdir)/./Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at \ 8 $(srcdir)/./Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at \ 9 $(srcdir)/./Fragmentation/testsuite-fragmentation.at \ 10 $(srcdir)/./Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at \ 11 $(srcdir)/./Fragmentation/StoreSaturatedFragment/testsuite-fragmentation-store-saturated-fragment.at \ 12 $(srcdir)/./Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at \ 13 $(srcdir)/./Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at \ 14 $(srcdir)/./Atoms/ChangeElement/testsuite-atoms-change-element.at \ 15 $(srcdir)/./Atoms/Add/testsuite-atoms-add.at \ 16 $(srcdir)/./Atoms/Remove/testsuite-atoms-remove.at \ 17 $(srcdir)/./Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at \ 18 $(srcdir)/./Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at \ 19 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202 $(srcdir)/./Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at \ 203 $(srcdir)/./Tesselation/Convex/testsuite-tesselation-convex-envelope.at 203 $(srcdir)/./Options/Warranty/testsuite-options-warranty.at \ 204 $(srcdir)/./Options/Verbosity/testsuite-options-verbosity.at \ 205 $(srcdir)/./Options/BondLengthTable/testsuite-options-bond-length-table.at \ 206 $(srcdir)/./Options/SetDefaultName/testsuite-options-set-default-name.at \ 207 $(srcdir)/./Options/ElementsDb/testsuite-options-elements-db.at \ 208 $(srcdir)/./Options/Help/testsuite-options-help.at \ 209 $(srcdir)/./Options/testsuite-options.at \ 210 $(srcdir)/./Options/FastParsing/testsuite-options-fast-parsing.at 204 211 205 212 DISTCLEANFILES = atconfig -
tests/GuiChecks/Molecules/Copy/testsuite-molecules-copy-molecule.at
rcb20c0 rd50b91 33 33 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.potentials .], 0) 34 34 AT_CHECK([chmod u+w $file], 0) 35 AT_CHECK([../../molecuilder --dry-run --parse- tremolo-potentials tensid.potentials -i $file --select-molecule-by-id 0 --copy-molecule --position "0,0,10" --no-dry-run --store-session session-molecules-copy-molecule.py --session-type python], 0, [stdout], [stderr])35 AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters tensid.potentials -i $file --select-molecule-by-id 0 --copy-molecule --position "0,0,10" --no-dry-run --store-session session-molecules-copy-molecule.py --session-type python], 0, [stdout], [stderr]) 36 36 AT_CHECK([grep -v "Command.*DryRun" session-molecules-copy-molecule.py >session-molecules-copy-molecule_new.py], 0, [ignore], [ignore]) 37 37 AT_CHECK([../../molecuilderguitest session-molecules-copy-molecule_new.py], 0, [stdout], [stderr]) … … 56 56 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.potentials .], 0) 57 57 AT_CHECK([chmod u+w $file], 0) 58 AT_CHECK([../../molecuilder --dry-run --parse- tremolo-potentials tensid.potentials -i $file --select-molecule-by-id 0 --copy-molecule --position "0,0,10" --undo --no-dry-run --store-session session-molecules-copy-molecule.py --session-type python], 0, [stdout], [stderr])58 AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters tensid.potentials -i $file --select-molecule-by-id 0 --copy-molecule --position "0,0,10" --undo --no-dry-run --store-session session-molecules-copy-molecule.py --session-type python], 0, [stdout], [stderr]) 59 59 AT_CHECK([grep -v "Command.*DryRun" session-molecules-copy-molecule.py >session-molecules-copy-molecule_new.py], 0, [ignore], [ignore]) 60 60 AT_CHECK([../../molecuilderguitest session-molecules-copy-molecule_new.py], 0, [stdout], [stderr]) … … 79 79 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.potentials .], 0) 80 80 AT_CHECK([chmod u+w $file], 0) 81 AT_CHECK([../../molecuilder --dry-run --parse- tremolo-potentials tensid.potentials -i $file --select-molecule-by-id 0 --copy-molecule --position "0,0,10" --undo --redo --no-dry-run --store-session session-molecules-copy-molecule.py --session-type python], 0, [stdout], [stderr])81 AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters tensid.potentials -i $file --select-molecule-by-id 0 --copy-molecule --position "0,0,10" --undo --redo --no-dry-run --store-session session-molecules-copy-molecule.py --session-type python], 0, [stdout], [stderr]) 82 82 AT_CHECK([grep -v "Command.*DryRun" session-molecules-copy-molecule.py >session-molecules-copy-molecule_new.py], 0, [ignore], [ignore]) 83 83 AT_CHECK([../../molecuilderguitest session-molecules-copy-molecule_new.py], 0, [stdout], [stderr]) -
tests/GuiChecks/Options/testsuite-options.at
rcb20c0 rd50b91 39 39 m4_include([Options/SetDefaultName/testsuite-options-set-default-name.at]) 40 40 41 # world time42 m4_include([Options/SetWorldTime/testsuite-options-set-world-time.at])43 44 41 # test that all desire parameters and count how many complain 45 42 -
tests/GuiChecks/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at
rcb20c0 rd50b91 20 20 21 21 AT_SETUP([Parser - load tremolo file with potentials]) 22 AT_KEYWORDS([parser tremolo load parse- tremolo-potentials])22 AT_KEYWORDS([parser tremolo load parse-particle-parameters]) 23 23 24 24 file=argon.data … … 26 26 AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/pre/argon.potentials .], 0, [ignore], [ignore]) 27 27 AT_CHECK([chmod u+w $file], 0) 28 AT_CHECK([../../molecuilder --dry-run -v 2 --parse- tremolo-potentials argon.potentials -i $file --no-dry-run --store-session session-parser-tremolo-potentials-load.py --session-type python], 0, [stdout], [ignore])28 AT_CHECK([../../molecuilder --dry-run -v 2 --parse-particle-parameters argon.potentials -i $file --no-dry-run --store-session session-parser-tremolo-potentials-load.py --session-type python], 0, [stdout], [ignore]) 29 29 AT_CHECK([grep -v "Command.*DryRun" session-parser-tremolo-potentials-load.py >session-parser-tremolo-potentials-load_new.py], 0, [ignore], [ignore]) 30 30 AT_CHECK([../../molecuilderguitest session-parser-tremolo-potentials-load_new.py], 0, [stdout], [ignore]) -
tests/GuiChecks/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at
rcb20c0 rd50b91 19 19 20 20 AT_SETUP([Parser - saving tremolo file from loaded xyz file with potentials]) 21 AT_KEYWORDS([parser tremolo save parse- tremolo-potentials])21 AT_KEYWORDS([parser tremolo save parse-particle-parameters]) 22 22 23 23 AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/pre/argon.potentials .], 0, [ignore], [ignore]) 24 AT_CHECK([../../molecuilder --dry-run -v 2 --parse- tremolo-potentials argon.potentials -i test.data-l ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/pre/test.xyz --no-dry-run --store-session session-parser-tremolo-potentials-save.py --session-type python], 0, [ignore], [ignore])24 AT_CHECK([../../molecuilder --dry-run -v 2 --parse-particle-parameters argon.potentials -i test.data -o tremolo -l ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/pre/test.xyz --no-dry-run --store-session session-parser-tremolo-potentials-save.py --session-type python], 0, [ignore], [ignore]) 25 25 AT_CHECK([grep -v "Command.*DryRun" session-parser-tremolo-potentials-save.py >session-parser-tremolo-potentials-save_new.py], 0, [ignore], [ignore]) 26 26 AT_CHECK([../../molecuilderguitest session-parser-tremolo-potentials-save_new.py], 0, [ignore], [ignore]) -
tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-improper.at
rcb20c0 rd50b91 36 36 37 37 AT_SETUP([Parser - loading tremolo file with improper]) 38 AT_KEYWORDS([parser input load tremolo improper parse- tremolo-potentials])38 AT_KEYWORDS([parser input load tremolo improper parse-particle-parameters]) 39 39 40 40 prefile=bio.data 41 41 file=bio2.data 42 42 AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/$prefile $prefile], 0, [ignore], [ignore]) 43 AT_CHECK([../../molecuilder --dry-run --parse- tremolo-potentials ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/bio.potentials -i $file -o tremolo -l $prefile --no-dry-run --store-session session-parser-tremolo-improper.py --session-type python], 0, [ignore], [ignore])43 AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/bio.potentials -i $file -o tremolo -l $prefile --no-dry-run --store-session session-parser-tremolo-improper.py --session-type python], 0, [ignore], [ignore]) 44 44 AT_CHECK([grep -v "Command.*DryRun" session-parser-tremolo-improper.py >session-parser-tremolo-improper_new.py], 0, [ignore], [ignore]) 45 45 AT_CHECK([../../molecuilderguitest session-parser-tremolo-improper_new.py], 0, [ignore], [ignore]) -
tests/GuiChecks/Parser/testsuite-parser.at
rcb20c0 rd50b91 71 71 72 72 # parsing tremolo with .potentials 73 m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at])74 73 m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at]) 75 74 m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at]) -
tests/GuiChecks/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at
rcb20c0 rd50b91 18 18 ### fit partial particle charges 19 19 20 # the potential has been generated by: 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 20 AT_SETUP([Potential - Fit partial charges - atomfragment check]) 21 AT_KEYWORDS([potential parse-homologies fit-partial-charges save-particle-parameters]) 22 AT_SKIP_IF([../../molecuilder --help fit-partial-charges; if test $? -eq 5; then /bin/true; else /bin/false; fi]) 23 24 input=water.pdb 25 homologyfile=homology_grid.dat 26 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$input $input], 0) 27 AT_CHECK([chmod u+w $input], 0, [ignore], [ignore]) 28 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$homologyfile $homologyfile], 0) 29 AT_CHECK([chmod u+w $homologyfile], 0, [ignore], [ignore]) 30 # fails because atomFragments has not been parsed 31 AT_CHECK([../../molecuilder --dry-run -l $input --select-all-atoms --parse-homologies $homologyfile --fit-partial-charges --radius 1.5 --save-particle-parameters water.particles --no-dry-run --store-session session-potential-fit-partial-charges.py --session-type python], 0, [stdout], [ignore]) 32 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-partial-charges.py >session-potential-fit-partial-charges_new.py], 0, [ignore], [ignore]) 33 AT_CHECK([../../molecuilderguitest session-potential-fit-partial-charges_new.py], 5, [stdout], [ignore]) 34 35 AT_CLEANUP 22 36 23 37 AT_SETUP([Potential - Fit partial charges to water]) 24 AT_KEYWORDS([potential parse-homologies fit-partial-charges ])38 AT_KEYWORDS([potential parse-homologies fit-partial-charges save-particle-parameters]) 25 39 AT_SKIP_IF([../../molecuilder --help fit-partial-charges; if test $? -eq 5; then /bin/true; else /bin/false; fi]) 26 40 27 41 # homology file created with water.pdb and as follows: 28 # molecuilder -i water.pdb --select-all-atoms --fragment-molecule --distance 2 --order 1 --fragment-automation --server-address 127.0.0.1 --server-port 1026 --DoLongrange 1 --grid 5 --store-grids 1 --analyse-fragment-results --save-homologies homology_grid.dat 29 file=homology_grid.dat 30 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$file $file], 0) 31 AT_CHECK([chmod u+w $file], 0, [ignore], [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]) 42 # molecuilder -i water.pdb --select-all-atoms --fragment-molecule --distance 2 --order 1 --fragment-automation --server-address 127.0.0.1 --server-port 1026 --DoLongrange 1 --grid 5 --store-grids 1 --analyse-fragment-results --save-homologies homology_grid.dat --save-atom-fragments atomfragments.dat 43 input=water.pdb 44 homologyfile=homology_grid.dat 45 atomfragmentsfile=atomfragments.dat 46 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$input $input], 0) 47 AT_CHECK([chmod u+w $input], 0, [ignore], [ignore]) 48 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$homologyfile $homologyfile], 0) 49 AT_CHECK([chmod u+w $homologyfile], 0, [ignore], [ignore]) 50 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$atomfragmentsfile $atomfragmentsfile], 0) 51 AT_CHECK([chmod u+w $atomfragmentsfile], 0, [ignore], [ignore]) 52 AT_CHECK([../../molecuilder --dry-run -l $input --select-all-atoms --parse-homologies $homologyfile --parse-atom-fragments $atomfragmentsfile --fit-partial-charges --radius 1.5 --save-particle-parameters water.particles --no-dry-run --store-session session-potential-fit-partial-charges.py --session-type python], 0, [stdout], [ignore]) 33 53 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-partial-charges.py >session-potential-fit-partial-charges_new.py], 0, [ignore], [ignore]) 34 54 AT_CHECK([../../molecuilderguitest session-potential-fit-partial-charges_new.py], 0, [stdout], [ignore]) 35 55 # check that L_2 error is below 1e-6 56 AT_CHECK([diff water.particles ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/post/water.particles], 0) 36 57 37 58 AT_CLEANUP -
tests/GuiChecks/Potential/FitPotential/testsuite-potential-fit-potential.at
rcb20c0 rd50b91 22 22 AT_KEYWORDS([potential parse-homologies fit-potential morse]) 23 23 AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi]) 24 # homology files probably originate from Labspace/PotentialFitting/WaterAngle 25 # recreate homology file: PYTHONPATH=... /usr/bin/python .../tests/regression/Potential/FitPotential/pre/measurement_function.py length_common.pdb 2 0 0 5 4 127.0.0.1 2050 6-311G* 1 2. 10 .../share/molecuilder/data/bondtables/bondtable.dat 24 26 25 27 file=length_homology.dat … … 31 33 # check that L_2 error is below 1e-6 32 34 # check parameters to printed precision 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])35 AT_CHECK([grep "morse:.*particle_type1=8,.*particle_type2=1,.*spring_constant=1.3.*,.*equilibrium_distance=1.7.*,.*dissociation_energy=0.19.*;" length.potentials], 0, [ignore], [ignore]) 34 36 35 37 AT_CLEANUP … … 38 40 AT_KEYWORDS([potential parse-homologies fit-potential harmonic]) 39 41 AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi]) 42 # homology files probably originate from Labspace/PotentialFitting/Water 43 # see morse fitting 40 44 41 file= harmonic_homology.dat45 file=length_homology.dat 42 46 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0) 43 47 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 5e-6--save-potentials harmonic.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore])48 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 6e-4 --save-potentials harmonic.potentials --no-dry-run --store-session session-potential-fit-potential.py --session-type python], 0, [stdout], [ignore]) 45 49 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore]) 46 50 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore]) 47 # check that L_2 error is below 5e-651 # check that L_2 error is below 6e-4 48 52 # check parameters to printed precision 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])53 AT_CHECK([grep "harmonic_bond:.*particle_type1=8,.*particle_type2=1,.*spring_constant=0.4.*,.*equilibrium_distance=1.8.*;" harmonic.potentials], 0, [ignore], [ignore]) 50 54 51 55 AT_CLEANUP … … 54 58 AT_KEYWORDS([potential parse-homologies fit-potential harmonic_angle]) 55 59 AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi]) 60 # homology files probably originate from Labspace/PotentialFitting/WaterAngle 61 # recreate homology file: PYTHONPATH=... /usr/bin/python .../tests/regression/Potential/FitPotential/pre/measurement_function.py angle_common.pdb 2 0 0 5 4 127.0.0.1 2050 6-311G* 1 2. 10 .../share/molecuilder/data/bondtables/bondtable.dat 56 62 57 63 file=angle_homology.dat … … 63 69 # check that L_2 error is below 1e-6 64 70 # check parameters to printed precision 65 AT_CHECK([grep "harmonic_angle:.*particle_type1=1,.*particle_type2=8,.*particle_type3=1,.*spring_constant=0.10.*,.*equilibrium_distance=-0.2 7.*;" angle.potentials], 0, [ignore], [ignore])71 AT_CHECK([grep "harmonic_angle:.*particle_type1=1,.*particle_type2=8,.*particle_type3=1,.*spring_constant=0.10.*,.*equilibrium_distance=-0.29.*;" angle.potentials], 0, [ignore], [ignore]) 66 72 67 73 AT_CLEANUP … … 70 76 AT_KEYWORDS([potential parse-homologies fit-potential torsion]) 71 77 AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi]) 78 # homology files probably originate from Labspace/PotentialFitting/Butane 79 # recreate homology file: PYTHONPATH=... /usr/bin/python .../tests/regression/Potential/FitPotential/pre/measurement_function.py torsion_common.pdb 4 0 0 5 4 127.0.0.1 2050 6-311G* 1 2. 10 .../share/molecuilder/data/bondtables/bondtable.dat 72 80 73 81 file=torsion_homology.dat … … 86 94 AT_KEYWORDS([potential parse-homologies fit-potential improper]) 87 95 AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi]) 96 # homology files probably originate from Labspace/PotentialFitting/Ammonia 97 # recreate homology file: PYTHONPATH=... /usr/bin/python .../tests/regression/Potential/FitPotential/pre/measurement_function.py improper_common.pdb 2 0 0 5 4 127.0.0.1 2050 6-311G* 1 2. 10 .../share/molecuilder/data/bondtables/bondtable.dat 88 98 89 99 file=improper_homology.dat 90 100 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0) 91 101 AT_CHECK([chmod u+w $file], 0, [ignore], [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 71 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])102 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 7 1 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]) 93 103 AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-potential.py >session-potential-fit-potential_new.py], 0, [ignore], [ignore]) 94 104 AT_CHECK([../../molecuilderguitest session-potential-fit-potential_new.py], 0, [stdout], [ignore]) 95 105 # check that L_2 error is below 3e-4 96 106 # check parameters to printed precision 97 AT_CHECK([grep "improper:.*particle_type1= 1,.*particle_type2=7,.*particle_type3=1,.*particle_type4=1,.*spring_constant=.*,.*equilibrium_distance=.*;" improper.potentials], 0, [ignore], [ignore])98 #AT_CHECK([grep "improper:.*particle_type1= 1,.*particle_type2=7,.*particle_type3=1,.*particle_type4=1,.*spring_constant=1.02.*,.*equilibrium_distance=0.85.*;" improper.potentials], 0, [ignore], [ignore])107 AT_CHECK([grep "improper:.*particle_type1=7,.*particle_type2=1,.*particle_type3=1,.*particle_type4=1,.*spring_constant=.*,.*equilibrium_distance=.*;" improper.potentials], 0, [ignore], [ignore]) 108 #AT_CHECK([grep "improper:.*particle_type1=7,.*particle_type2=1,.*particle_type3=1,.*particle_type4=1,.*spring_constant=1.02.*,.*equilibrium_distance=0.85.*;" improper.potentials], 0, [ignore], [ignore]) 99 109 100 110 AT_CLEANUP … … 103 113 AT_KEYWORDS([potential parse-homologies fit-potential lennardjones]) 104 114 AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi]) 115 # homology files probably originate from Labspace/PotentialFitting/Argon 116 # recreate homology file: PYTHONPATH=... /usr/bin/python .../tests/regression/Potential/FitPotential/pre/measurement_function.py lj_common.pdb 2 0 0 5 4 127.0.0.1 2050 6-311G* 2 11. 10 .../share/molecuilder/data/bondtables/bondtable.dat 105 117 106 118 file=lj_homology.dat -
tests/GuiChecks/Potential/testsuite-potential.at
rcb20c0 rd50b91 19 19 AT_BANNER([MoleCuilder - potential tests]) 20 20 21 # parsing and saving potential file 22 m4_include([Potential/SaveParsePotentials/testsuite-potential-save-parse-potentials.at]) 23 21 24 # fitting potential to fragment results 22 25 m4_include([Potential/FitPotential/testsuite-potential-fit-potential.at]) 23 26 27 # parsing and saving particles file 28 m4_include([Potential/SaveParseParticleParameters/testsuite-potential-save-parse-particle-parameters.at]) 29 24 30 # fitting particle charges to fragment results 25 31 m4_include([Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at])
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