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NonConvexEnvelope.r3d@ f67b6e

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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 Candidate_v1.7.0 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

Last change on this file since f67b6e was ebcade, checked in by Frederik Heber <heber@…>, 16 years ago

Extended the testsuite to encompass the vital areas of molecuilder.

the vital areas are: simple geometry, Graph, fragmentation, tesselation
in molecuilder/tests a dir regression was added for each case with pre and post dirs. Pre contains files needed for the test, post contains results to compare to
builder.cpp: check for commands that need extra arguments that first arguments does not begin with '-' missing for many cases

Property mode set to 100644

File size: 1.9 KB

Rev	Line
[ebcade]	1	# Raster3D object description, created by MoleCuilder
	2	@header.r3d
	3	# All atoms as spheres
	4	2
	5	1.37419 -0.26503 -4.44089e-16 0.1 1. 1. 1.
	6	2
	7	0.12489 0.61837 -4.44089e-16 0.1 1. 1. 1.
	8	2
	9	-1.12431 -0.26503 -4.44089e-16 0.1 1. 1. 1.
	10	2
	11	1.37419 -0.89433 -0.89 0.1 1. 1. 1.
	12	2
	13	1.37419 -0.89433 0.89 0.1 1. 1. 1.
	14	2
	15	2.26414 0.364321 -4.44089e-16 0.1 1. 1. 1.
	16	2
	17	0.12489 1.24767 -0.89 0.1 1. 1. 1.
	18	2
	19	0.12489 1.24767 0.89 0.1 1. 1. 1.
	20	2
	21	-2.01426 0.364321 -4.44089e-16 0.1 1. 1. 1.
	22	2
	23	-1.12431 -0.89433 -0.89 0.1 1. 1. 1.
	24	2
	25	-1.12431 -0.89433 0.89 0.1 1. 1. 1.
	26	# All tesselation triangles
	27	8
	28	25. -1. 1. 1. 1. 0.0 0 0 0 2
	29	SOLID 1.0 0.0 0.0
	30	BACKFACE 0.3 0.3 1.0 0 0
	31	1
	32	1.37419 -0.89433 -0.89 2.26414 0.364321 -4.44089e-16 0.12489 1.24767 -0.89 1. 0. 0.
	33	1
	34	1.37419 -0.89433 -0.89 0.12489 1.24767 -0.89 -1.12431 -0.89433 -0.89 1. 0. 0.
	35	1
	36	2.26414 0.364321 -4.44089e-16 0.12489 1.24767 -0.89 0.12489 1.24767 0.89 1. 0. 0.
	37	1
	38	1.37419 -0.89433 -0.89 -1.12431 -0.89433 -0.89 -1.12431 -0.89433 0.89 1. 0. 0.
	39	1
	40	1.37419 -0.89433 -0.89 1.37419 -0.89433 0.89 -1.12431 -0.89433 0.89 1. 0. 0.
	41	1
	42	0.12489 1.24767 -0.89 -2.01426 0.364321 -4.44089e-16 -1.12431 -0.89433 -0.89 1. 0. 0.
	43	1
	44	1.37419 -0.89433 0.89 2.26414 0.364321 -4.44089e-16 0.12489 1.24767 0.89 1. 0. 0.
	45	1
	46	0.12489 1.24767 -0.89 0.12489 1.24767 0.89 -2.01426 0.364321 -4.44089e-16 1. 0. 0.
	47	1
	48	-2.01426 0.364321 -4.44089e-16 -1.12431 -0.89433 -0.89 -1.12431 -0.89433 0.89 1. 0. 0.
	49	1
	50	1.37419 -0.89433 -0.89 1.37419 -0.89433 0.89 2.26414 0.364321 -4.44089e-16 1. 0. 0.
	51	1
	52	1.37419 -0.89433 0.89 0.12489 1.24767 0.89 -1.12431 -0.89433 0.89 1. 0. 0.
	53	1
	54	0.12489 1.24767 0.89 -2.01426 0.364321 -4.44089e-16 -1.12431 -0.89433 0.89 1. 0. 0.
	55	9
	56	# terminating special property
	57	# current virtual sphere
	58	8
	59	25.0 0.6 -1.0 -1.0 -1.0 0.2 0 0 0 0
	60	2
	61	-1.00456 0.23922 0.593333 5 1 0 0
	62	9
	63	terminating special property

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