Changeset 6a7f78c for tests/Tesselations
- Timestamp:
- Nov 24, 2009, 3:34:49 PM (15 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:
- 791138
- Parents:
- c5f836
- Location:
- tests/Tesselations
- Files:
-
- 3 added
- 18 edited
Legend:
- Unmodified
- Added
- Removed
-
tests/Tesselations/1_2-dimethoxyethane/NonConvexEnvelope-1_2-dimethoxyethane.dat
rc5f836 r6a7f78c 1 1 TITLE = "3D CONVEX SHELL" 2 2 VARIABLES = "X" "Y" "Z" "U" 3 ZONE T=" 0- H10_ H15_ H16", N=12, E=20, DATAPACKING=POINT, ZONETYPE=FETRIANGLE3 ZONE T="1_2-dimethoxyethane", N=12, E=20, DATAPACKING=POINT, ZONETYPE=FETRIANGLE 4 4 9.6489 7.0567 6.6101 2 5 5 6.8975 7.0567 5.9709 2 -
tests/Tesselations/1_2-dimethylbenzene/NonConvexEnvelope-1_2-dimethylbenzene.dat
rc5f836 r6a7f78c 1 1 TITLE = "3D CONVEX SHELL" 2 2 VARIABLES = "X" "Y" "Z" "U" 3 ZONE T=" 0- C07_ C08_ H09", N=14, E=25, DATAPACKING=POINT, ZONETYPE=FETRIANGLE3 ZONE T="1_2-dimethylbenzene", N=14, E=25, DATAPACKING=POINT, ZONETYPE=FETRIANGLE 4 4 8.3296 6.7712 6.0321 3 5 5 8.3296 8.1534 6.0305 3 -
tests/Tesselations/2-methylcyclohexanone/NonConvexEnvelope-2-methylcyclohexanone.dat
rc5f836 r6a7f78c 1 1 TITLE = "3D CONVEX SHELL" 2 2 VARIABLES = "X" "Y" "Z" "U" 3 ZONE T=" 0- H15_ H18_ H19", N=13, E=22, DATAPACKING=POINT, ZONETYPE=FETRIANGLE3 ZONE T="2-methylcyclohexanone", N=13, E=22, DATAPACKING=POINT, ZONETYPE=FETRIANGLE 4 4 9.2731 9.0957 6.144 1 5 5 10.8392 7.1885 6.8694 0 -
tests/Tesselations/C16_0-Torus/NonConvexEnvelope-C16_0-Torus.dat
rc5f836 r6a7f78c 1 1 TITLE = "3D CONVEX SHELL" 2 2 VARIABLES = "X" "Y" "Z" "U" 3 ZONE T=" 0- C818_ C1839_ C1904", N=8208, E=16416, DATAPACKING=POINT, ZONETYPE=FETRIANGLE3 ZONE T="C16_0-Torus", N=8208, E=16416, DATAPACKING=POINT, ZONETYPE=FETRIANGLE 4 4 57.0669 28.4968 10.0318 2 5 5 53.7124 30.5841 10.0363 2 -
tests/Tesselations/Makefile.am
rc5f836 r6a7f78c 2 2 1_2-dimethylbenzene.test \ 3 3 2-methylcyclohexanone.test \ 4 benzene.test \ 4 5 cholesterol.test \ 5 6 cluster.test \ -
tests/Tesselations/N_N-dimethylacetamide/NonConvexEnvelope-N_N-dimethylacetamide.dat
rc5f836 r6a7f78c 1 1 TITLE = "3D CONVEX SHELL" 2 2 VARIABLES = "X" "Y" "Z" "U" 3 ZONE T=" 0- C03_ O06_ H12", N=11, E=18, DATAPACKING=POINT, ZONETYPE=FETRIANGLE3 ZONE T="N_N-dimethylacetamide", N=11, E=18, DATAPACKING=POINT, ZONETYPE=FETRIANGLE 4 4 6.4232 7.1074 8.3151 3 5 5 6.5832 7.8674 9.2351 1 -
tests/Tesselations/cholesterol/NonConvexEnvelope-cholesterol.dat
rc5f836 r6a7f78c 1 1 TITLE = "3D CONVEX SHELL" 2 2 VARIABLES = "X" "Y" "Z" "U" 3 ZONE T=" 0- H49_ H50_ H51", N=44, E=86, DATAPACKING=POINT, ZONETYPE=FETRIANGLE3 ZONE T="cholesterol", N=44, E=86, DATAPACKING=POINT, ZONETYPE=FETRIANGLE 4 4 19.4519 9.7871 8.0824 1 5 5 12.9054 5.0485 9.284 1 -
tests/Tesselations/cluster/NonConvexEnvelope-cluster.dat
rc5f836 r6a7f78c 1 1 TITLE = "3D CONVEX SHELL" 2 2 VARIABLES = "X" "Y" "Z" "U" 3 ZONE T=" 0- O4864_ O4865_ O5836", N=434, E=782, DATAPACKING=POINT, ZONETYPE=FETRIANGLE3 ZONE T="cluster", N=434, E=782, DATAPACKING=POINT, ZONETYPE=FETRIANGLE 4 4 59.3961 67.9193 74.1709 1 5 5 60.8097 66.4885 71.9891 1 -
tests/Tesselations/cycloheptane/NonConvexEnvelope-cycloheptane.dat
rc5f836 r6a7f78c 1 1 TITLE = "3D CONVEX SHELL" 2 2 VARIABLES = "X" "Y" "Z" "U" 3 ZONE T=" 0- H08_ H12_ H13", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE3 ZONE T="cycloheptane", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE 4 4 5 8.6586 6.1486 0 5 5 5.8635 8.4046 7.6783 0 -
tests/Tesselations/dimethyl_bromomalonate/NonConvexEnvelope-dimethyl_bromomalonate.dat
rc5f836 r6a7f78c 1 1 TITLE = "3D CONVEX SHELL" 2 2 VARIABLES = "X" "Y" "Z" "U" 3 ZONE T=" 0- H12_ H13_ H14", N=12, E=20, DATAPACKING=POINT, ZONETYPE=FETRIANGLE3 ZONE T="dimethyl_bromomalonate", N=12, E=20, DATAPACKING=POINT, ZONETYPE=FETRIANGLE 4 4 8.1538 5 6.6665 1 5 5 6.8226 7.583 6.9158 4 -
tests/Tesselations/glucose/NonConvexEnvelope-glucose.dat
rc5f836 r6a7f78c 1 1 TITLE = "3D CONVEX SHELL" 2 2 VARIABLES = "X" "Y" "Z" "U" 3 ZONE T=" 0- C09_ O12_ H17", N=19, E=34, DATAPACKING=POINT, ZONETYPE=FETRIANGLE3 ZONE T="glucose", N=19, E=34, DATAPACKING=POINT, ZONETYPE=FETRIANGLE 4 4 9.5866 5 7.577 1 5 5 8.4149 7.4116 8.4659 1 -
tests/Tesselations/heptan/NonConvexEnvelope-heptan.dat
rc5f836 r6a7f78c 1 1 TITLE = "3D CONVEX SHELL" 2 2 VARIABLES = "X" "Y" "Z" "U" 3 ZONE T=" 0- H07_ H08_ H11", N=16, E=28, DATAPACKING=POINT, ZONETYPE=FETRIANGLE3 ZONE T="heptan", N=16, E=28, DATAPACKING=POINT, ZONETYPE=FETRIANGLE 4 4 9.6377 5 6.78 0 5 5 9.6377 5 5 0 -
tests/Tesselations/isoleucine/NonConvexEnvelope-isoleucine.dat
rc5f836 r6a7f78c 1 1 TITLE = "3D CONVEX SHELL" 2 2 VARIABLES = "X" "Y" "Z" "U" 3 ZONE T=" 0- H20_ H21_ H22", N=17, E=30, DATAPACKING=POINT, ZONETYPE=FETRIANGLE3 ZONE T="isoleucine", N=17, E=30, DATAPACKING=POINT, ZONETYPE=FETRIANGLE 4 4 10.8909 7.216 6.6663 5 5 5 9.4763 5.271 6.3191 1 -
tests/Tesselations/neohexane/NonConvexEnvelope-neohexane.dat
rc5f836 r6a7f78c 1 1 TITLE = "3D CONVEX SHELL" 2 2 VARIABLES = "X" "Y" "Z" "U" 3 ZONE T=" 0- H10_ H15_ H20", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE3 ZONE T="neohexane", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE 4 4 7.1525 6.2503 8.0589 1 5 5 7.1525 8.0303 8.0578 1 -
tests/Tesselations/proline/NonConvexEnvelope-proline.dat
rc5f836 r6a7f78c 1 1 TITLE = "3D CONVEX SHELL" 2 2 VARIABLES = "X" "Y" "Z" "U" 3 ZONE T=" 0- H10_ H13_ H17", N=13, E=22, DATAPACKING=POINT, ZONETYPE=FETRIANGLE3 ZONE T="proline", N=13, E=22, DATAPACKING=POINT, ZONETYPE=FETRIANGLE 4 4 9.2095 7.1856 6.6953 4 5 5 9.3187 7.948 7.6262 2 -
tests/Tesselations/putrescine/NonConvexEnvelope-putrescine.dat
rc5f836 r6a7f78c 1 1 TITLE = "3D CONVEX SHELL" 2 2 VARIABLES = "X" "Y" "Z" "U" 3 ZONE T=" 0- N06_ H17_ H18", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE3 ZONE T="putrescine", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE 4 4 10.8857 5.9511 6.2964 1 5 5 5.5257 8.9311 6.4164 1 -
tests/Tesselations/round_cluster/NonConvexEnvelope-round_cluster.dat
rc5f836 r6a7f78c 1 1 TITLE = "3D CONVEX SHELL" 2 2 VARIABLES = "X" "Y" "Z" "U" 3 ZONE T=" 0- O633_ O960_ O1013", N=467, E=930, DATAPACKING=POINT, ZONETYPE=FETRIANGLE3 ZONE T="round_cluster", N=467, E=930, DATAPACKING=POINT, ZONETYPE=FETRIANGLE 4 4 41.4883 31.1464 29.9646 2 5 5 35.0153 37.6127 31.0313 4 -
tests/Tesselations/tartaric_acid/NonConvexEnvelope-tartaric_acid.dat
rc5f836 r6a7f78c 1 1 TITLE = "3D CONVEX SHELL" 2 2 VARIABLES = "X" "Y" "Z" "U" 3 ZONE T=" 0- C05_ O09_ H12", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE3 ZONE T="tartaric_acid", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE 4 4 10.156 6.9295 6.2926 4 5 5 8.5078 5.7627 5 1
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