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NonConvexEnvelope.r3d@ 0bbfa1

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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 0bbfa1 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: 10.8 KB

Rev	Line
[ebcade]	1	# Raster3D object description, created by MoleCuilder
	2	@header.r3d
	3	# All atoms as spheres
	4	2
	5	0.952534 -3.05798 0.420171 0.1 1. 1. 1.
	6	2
	7	-0.139866 -1.98848 0.359771 0.1 1. 1. 1.
	8	2
	9	0.0788342 -1.07508 -0.875229 0.1 1. 1. 1.
	10	2
	11	-1.49147 -2.63828 0.0780712 0.1 1. 1. 1.
	12	2
	13	-0.0588658 -1.09478 1.58347 0.1 1. 1. 1.
	14	2
	15	1.53473 -0.644479 -0.868129 0.1 1. 1. 1.
	16	2
	17	-0.333166 -2.00128 -2.02443 0.1 1. 1. 1.
	18	2
	19	-2.62147 -1.78218 0.653571 0.1 1. 1. 1.
	20	2
	21	-1.60077 -2.70398 -1.46563 0.1 1. 1. 1.
	22	2
	23	1.37913 -0.560579 1.65607 0.1 1. 1. 1.
	24	2
	25	1.75933 0.205421 0.395371 0.1 1. 1. 1.
	26	2
	27	1.79893 0.246421 -2.08883 0.1 1. 1. 1.
	28	2
	29	-2.64037 -0.423279 -0.0491288 0.1 1. 1. 1.
	30	2
	31	-3.96017 -2.48928 0.432671 0.1 1. 1. 1.
	32	2
	33	3.23013 0.593821 0.484471 0.1 1. 1. 1.
	34	2
	35	3.14803 0.889821 -1.96833 0.1 1. 1. 1.
	36	2
	37	-3.79507 0.418021 0.498371 0.1 1. 1. 1.
	38	2
	39	3.36023 1.76962 1.45487 0.1 1. 1. 1.
	40	2
	41	3.78273 1.01752 -0.849429 0.1 1. 1. 1.
	42	2
	43	4.07093 -0.563879 1.01767 0.1 1. 1. 1.
	44	2
	45	-3.81397 1.77692 -0.204329 0.1 1. 1. 1.
	46	2
	47	5.17783 1.62112 -0.842829 0.1 1. 1. 1.
	48	2
	49	5.49863 -0.464179 0.482071 0.1 1. 1. 1.
	50	2
	51	-4.96867 2.61822 0.343171 0.1 1. 1. 1.
	52	2
	53	5.93083 0.990421 0.337371 0.1 1. 1. 1.
	54	2
	55	-4.98757 3.97722 -0.359529 0.1 1. 1. 1.
	56	2
	57	-6.29237 1.89422 0.0890712 0.1 1. 1. 1.
	58	2
	59	7.33693 1.04442 0.0886712 0.1 1. 1. 1.
	60	2
	61	0.790434 -3.69418 1.29027 0.1 1. 1. 1.
	62	2
	63	0.917634 -3.66448 -0.484829 0.1 1. 1. 1.
	64	2
	65	1.92773 -2.57738 0.498071 0.1 1. 1. 1.
	66	2
	67	-0.574266 -0.203779 -0.824729 0.1 1. 1. 1.
	68	2
	69	-1.52417 -3.64138 0.503471 0.1 1. 1. 1.
	70	2
	71	-0.759066 -0.265179 1.48487 0.1 1. 1. 1.
	72	2
	73	-0.287266 -1.67078 2.48017 0.1 1. 1. 1.
	74	2
	75	2.19193 -1.51408 -0.867629 0.1 1. 1. 1.
	76	2
	77	-0.573766 -1.42458 -2.91753 0.1 1. 1. 1.
	78	2
	79	0.450934 -2.72908 -2.23353 0.1 1. 1. 1.
	80	2
	81	-2.45927 -1.63678 1.72157 0.1 1. 1. 1.
	82	2
	83	-1.62867 -3.74268 -1.79493 0.1 1. 1. 1.
	84	2
	85	-2.49667 -2.18078 -1.79993 0.1 1. 1. 1.
	86	2
	87	1.46453 0.112321 2.50927 0.1 1. 1. 1.
	88	2
	89	2.06173 -1.39848 1.79787 0.1 1. 1. 1.
	90	2
	91	1.15633 1.11082 0.326671 0.1 1. 1. 1.
	92	2
	93	1.76663 -0.360379 -2.99373 0.1 1. 1. 1.
	94	2
	95	1.03283 1.01972 -2.14533 0.1 1. 1. 1.
	96	2
	97	-1.69727 0.0925205 0.131971 0.1 1. 1. 1.
	98	2
	99	-2.77417 -0.570279 -1.12083 0.1 1. 1. 1.
	100	2
	101	-4.75167 -1.93408 0.935971 0.1 1. 1. 1.
	102	2
	103	-4.17327 -2.53828 -0.635229 0.1 1. 1. 1.
	104	2
	105	-3.90927 -3.49908 0.839771 0.1 1. 1. 1.
	106	2
	107	3.62023 1.25552 -2.86813 0.1 1. 1. 1.
	108	2
	109	-4.73807 -0.0977795 0.317371 0.1 1. 1. 1.
	110	2
	111	-3.66127 0.565021 1.57007 0.1 1. 1. 1.
	112	2
	113	3.24233 1.41142 2.47757 0.1 1. 1. 1.
	114	2
	115	4.34293 2.22742 1.34117 0.1 1. 1. 1.
	116	2
	117	2.58823 2.50762 1.23707 0.1 1. 1. 1.
	118	2
	119	4.08983 -0.525479 2.10687 0.1 1. 1. 1.
	120	2
	121	3.62993 -1.50808 0.698371 0.1 1. 1. 1.
	122	2
	123	-2.87097 2.29272 -0.0233288 0.1 1. 1. 1.
	124	2
	125	-3.94777 1.63002 -1.27603 0.1 1. 1. 1.
	126	2
	127	5.68853 1.38852 -1.77723 0.1 1. 1. 1.
	128	2
	129	5.11553 2.70122 -0.710229 0.1 1. 1. 1.
	130	2
	131	6.17523 -0.969279 1.17127 0.1 1. 1. 1.
	132	2
	133	5.55043 -0.952879 -0.490929 0.1 1. 1. 1.
	134	2
	135	-4.83487 2.76522 1.41487 0.1 1. 1. 1.
	136	2
	137	5.70193 1.54062 1.25007 0.1 1. 1. 1.
	138	2
	139	-5.81017 4.57652 0.0304712 0.1 1. 1. 1.
	140	2
	141	-4.04457 4.49292 -0.178529 0.1 1. 1. 1.
	142	2
	143	-5.12137 3.83022 -1.43123 0.1 1. 1. 1.
	144	2
	145	-6.27887 0.926121 0.589671 0.1 1. 1. 1.
	146	2
	147	-7.11497 2.49352 0.479071 0.1 1. 1. 1.
	148	2
	149	-6.42617 1.74722 -0.982629 0.1 1. 1. 1.
	150	2
	151	7.56833 1.97852 -0.00632877 0.1 1. 1. 1.
	152	# All tesselation triangles
	153	8
	154	25. -1. 1. 1. 1. 0.0 0 0 0 2
	155	SOLID 1.0 0.0 0.0
	156	BACKFACE 0.3 0.3 1.0 0 0
	157	1
	158	7.33693 1.04442 0.0886712 5.68853 1.38852 -1.77723 7.56833 1.97852 -0.00632877 1. 0. 0.
	159	1
	160	7.33693 1.04442 0.0886712 5.68853 1.38852 -1.77723 5.55043 -0.952879 -0.490929 1. 0. 0.
	161	1
	162	5.68853 1.38852 -1.77723 5.11553 2.70122 -0.710229 7.56833 1.97852 -0.00632877 1. 0. 0.
	163	1
	164	7.33693 1.04442 0.0886712 6.17523 -0.969279 1.17127 5.55043 -0.952879 -0.490929 1. 0. 0.
	165	1
	166	3.62023 1.25552 -2.86813 5.68853 1.38852 -1.77723 5.55043 -0.952879 -0.490929 1. 0. 0.
	167	1
	168	3.62023 1.25552 -2.86813 5.68853 1.38852 -1.77723 5.11553 2.70122 -0.710229 1. 0. 0.
	169	1
	170	4.34293 2.22742 1.34117 5.11553 2.70122 -0.710229 7.56833 1.97852 -0.00632877 1. 0. 0.
	171	1
	172	7.33693 1.04442 0.0886712 6.17523 -0.969279 1.17127 5.70193 1.54062 1.25007 1. 0. 0.
	173	1
	174	3.62993 -1.50808 0.698371 6.17523 -0.969279 1.17127 5.55043 -0.952879 -0.490929 1. 0. 0.
	175	1
	176	1.76663 -0.360379 -2.99373 3.62023 1.25552 -2.86813 5.55043 -0.952879 -0.490929 1. 0. 0.
	177	1
	178	1.03283 1.01972 -2.14533 3.62023 1.25552 -2.86813 5.11553 2.70122 -0.710229 1. 0. 0.
	179	1
	180	4.34293 2.22742 1.34117 2.58823 2.50762 1.23707 5.11553 2.70122 -0.710229 1. 0. 0.
	181	1
	182	4.34293 2.22742 1.34117 5.70193 1.54062 1.25007 7.56833 1.97852 -0.00632877 1. 0. 0.
	183	1
	184	7.33693 1.04442 0.0886712 5.70193 1.54062 1.25007 7.56833 1.97852 -0.00632877 1. 0. 0.
	185	1
	186	4.08983 -0.525479 2.10687 6.17523 -0.969279 1.17127 5.70193 1.54062 1.25007 1. 0. 0.
	187	1
	188	4.08983 -0.525479 2.10687 3.62993 -1.50808 0.698371 6.17523 -0.969279 1.17127 1. 0. 0.
	189	1
	190	1.92773 -2.57738 0.498071 3.62993 -1.50808 0.698371 5.55043 -0.952879 -0.490929 1. 0. 0.
	191	1
	192	1.76663 -0.360379 -2.99373 1.03283 1.01972 -2.14533 3.62023 1.25552 -2.86813 1. 0. 0.
	193	1
	194	0.450934 -2.72908 -2.23353 1.76663 -0.360379 -2.99373 5.55043 -0.952879 -0.490929 1. 0. 0.
	195	1
	196	1.03283 1.01972 -2.14533 2.58823 2.50762 1.23707 5.11553 2.70122 -0.710229 1. 0. 0.
	197	1
	198	3.24233 1.41142 2.47757 4.34293 2.22742 1.34117 2.58823 2.50762 1.23707 1. 0. 0.
	199	1
	200	3.24233 1.41142 2.47757 4.34293 2.22742 1.34117 5.70193 1.54062 1.25007 1. 0. 0.
	201	1
	202	3.24233 1.41142 2.47757 4.08983 -0.525479 2.10687 5.70193 1.54062 1.25007 1. 0. 0.
	203	1
	204	0.790434 -3.69418 1.29027 4.08983 -0.525479 2.10687 3.62993 -1.50808 0.698371 1. 0. 0.
	205	1
	206	0.790434 -3.69418 1.29027 1.92773 -2.57738 0.498071 3.62993 -1.50808 0.698371 1. 0. 0.
	207	1
	208	0.917634 -3.66448 -0.484829 1.92773 -2.57738 0.498071 5.55043 -0.952879 -0.490929 1. 0. 0.
	209	1
	210	-0.573766 -1.42458 -2.91753 1.76663 -0.360379 -2.99373 1.03283 1.01972 -2.14533 1. 0. 0.
	211	1
	212	-0.573766 -1.42458 -2.91753 0.450934 -2.72908 -2.23353 1.76663 -0.360379 -2.99373 1. 0. 0.
	213	1
	214	2.19193 -1.51408 -0.867629 0.450934 -2.72908 -2.23353 5.55043 -0.952879 -0.490929 1. 0. 0.
	215	1
	216	1.03283 1.01972 -2.14533 2.58823 2.50762 1.23707 -4.04457 4.49292 -0.178529 1. 0. 0.
	217	1
	218	1.46453 0.112321 2.50927 3.24233 1.41142 2.47757 2.58823 2.50762 1.23707 1. 0. 0.
	219	1
	220	1.46453 0.112321 2.50927 3.24233 1.41142 2.47757 4.08983 -0.525479 2.10687 1. 0. 0.
	221	1
	222	0.790434 -3.69418 1.29027 2.06173 -1.39848 1.79787 4.08983 -0.525479 2.10687 1. 0. 0.
	223	1
	224	0.790434 -3.69418 1.29027 0.917634 -3.66448 -0.484829 1.92773 -2.57738 0.498071 1. 0. 0.
	225	1
	226	0.917634 -3.66448 -0.484829 2.19193 -1.51408 -0.867629 5.55043 -0.952879 -0.490929 1. 0. 0.
	227	1
	228	-0.573766 -1.42458 -2.91753 1.03283 1.01972 -2.14533 -3.94777 1.63002 -1.27603 1. 0. 0.
	229	1
	230	-0.573766 -1.42458 -2.91753 0.450934 -2.72908 -2.23353 -1.62867 -3.74268 -1.79493 1. 0. 0.
	231	1
	232	0.917634 -3.66448 -0.484829 2.19193 -1.51408 -0.867629 0.450934 -2.72908 -2.23353 1. 0. 0.
	233	1
	234	1.03283 1.01972 -2.14533 -4.04457 4.49292 -0.178529 -5.12137 3.83022 -1.43123 1. 0. 0.
	235	1
	236	2.58823 2.50762 1.23707 -2.87097 2.29272 -0.0233288 -4.04457 4.49292 -0.178529 1. 0. 0.
	237	1
	238	1.46453 0.112321 2.50927 2.58823 2.50762 1.23707 -4.83487 2.76522 1.41487 1. 0. 0.
	239	1
	240	1.46453 0.112321 2.50927 2.06173 -1.39848 1.79787 4.08983 -0.525479 2.10687 1. 0. 0.
	241	1
	242	0.790434 -3.69418 1.29027 -0.287266 -1.67078 2.48017 2.06173 -1.39848 1.79787 1. 0. 0.
	243	1
	244	0.790434 -3.69418 1.29027 0.917634 -3.66448 -0.484829 -1.52417 -3.64138 0.503471 1. 0. 0.
	245	1
	246	-0.573766 -1.42458 -2.91753 -2.49667 -2.18078 -1.79993 -3.94777 1.63002 -1.27603 1. 0. 0.
	247	1
	248	1.03283 1.01972 -2.14533 -3.94777 1.63002 -1.27603 -5.12137 3.83022 -1.43123 1. 0. 0.
	249	1
	250	-0.573766 -1.42458 -2.91753 -1.62867 -3.74268 -1.79493 -2.49667 -2.18078 -1.79993 1. 0. 0.
	251	1
	252	0.917634 -3.66448 -0.484829 0.450934 -2.72908 -2.23353 -1.62867 -3.74268 -1.79493 1. 0. 0.
	253	1
	254	-5.81017 4.57652 0.0304712 -4.04457 4.49292 -0.178529 -5.12137 3.83022 -1.43123 1. 0. 0.
	255	1
	256	2.58823 2.50762 1.23707 -2.87097 2.29272 -0.0233288 -4.83487 2.76522 1.41487 1. 0. 0.
	257	1
	258	-2.87097 2.29272 -0.0233288 -4.83487 2.76522 1.41487 -4.04457 4.49292 -0.178529 1. 0. 0.
	259	1
	260	1.46453 0.112321 2.50927 -3.66127 0.565021 1.57007 -4.83487 2.76522 1.41487 1. 0. 0.
	261	1
	262	-0.287266 -1.67078 2.48017 1.46453 0.112321 2.50927 2.06173 -1.39848 1.79787 1. 0. 0.
	263	1
	264	0.790434 -3.69418 1.29027 -1.52417 -3.64138 0.503471 -0.287266 -1.67078 2.48017 1. 0. 0.
	265	1
	266	0.917634 -3.66448 -0.484829 -1.52417 -3.64138 0.503471 -1.62867 -3.74268 -1.79493 1. 0. 0.
	267	1
	268	-2.49667 -2.18078 -1.79993 -3.94777 1.63002 -1.27603 -6.42617 1.74722 -0.982629 1. 0. 0.
	269	1
	270	-3.94777 1.63002 -1.27603 -5.12137 3.83022 -1.43123 -6.42617 1.74722 -0.982629 1. 0. 0.
	271	1
	272	-1.62867 -3.74268 -1.79493 -2.49667 -2.18078 -1.79993 -4.17327 -2.53828 -0.635229 1. 0. 0.
	273	1
	274	-4.83487 2.76522 1.41487 -5.81017 4.57652 0.0304712 -4.04457 4.49292 -0.178529 1. 0. 0.
	275	1
	276	-5.81017 4.57652 0.0304712 -5.12137 3.83022 -1.43123 -7.11497 2.49352 0.479071 1. 0. 0.
	277	1
	278	-0.287266 -1.67078 2.48017 1.46453 0.112321 2.50927 -3.66127 0.565021 1.57007 1. 0. 0.
	279	1
	280	-3.66127 0.565021 1.57007 -4.83487 2.76522 1.41487 -6.27887 0.926121 0.589671 1. 0. 0.
	281	1
	282	-1.52417 -3.64138 0.503471 -0.287266 -1.67078 2.48017 -3.90927 -3.49908 0.839771 1. 0. 0.
	283	1
	284	-1.52417 -3.64138 0.503471 -1.62867 -3.74268 -1.79493 -3.90927 -3.49908 0.839771 1. 0. 0.
	285	1
	286	-2.49667 -2.18078 -1.79993 -4.17327 -2.53828 -0.635229 -6.42617 1.74722 -0.982629 1. 0. 0.
	287	1
	288	-5.12137 3.83022 -1.43123 -7.11497 2.49352 0.479071 -6.42617 1.74722 -0.982629 1. 0. 0.
	289	1
	290	-1.62867 -3.74268 -1.79493 -4.17327 -2.53828 -0.635229 -3.90927 -3.49908 0.839771 1. 0. 0.
	291	1
	292	-4.83487 2.76522 1.41487 -5.81017 4.57652 0.0304712 -7.11497 2.49352 0.479071 1. 0. 0.
	293	1
	294	-0.287266 -1.67078 2.48017 -2.45927 -1.63678 1.72157 -3.66127 0.565021 1.57007 1. 0. 0.
	295	1
	296	-4.75167 -1.93408 0.935971 -3.66127 0.565021 1.57007 -6.27887 0.926121 0.589671 1. 0. 0.
	297	1
	298	-4.83487 2.76522 1.41487 -6.27887 0.926121 0.589671 -7.11497 2.49352 0.479071 1. 0. 0.
	299	1
	300	-0.287266 -1.67078 2.48017 -2.45927 -1.63678 1.72157 -3.90927 -3.49908 0.839771 1. 0. 0.
	301	1
	302	-4.17327 -2.53828 -0.635229 -6.27887 0.926121 0.589671 -6.42617 1.74722 -0.982629 1. 0. 0.
	303	1
	304	-6.27887 0.926121 0.589671 -7.11497 2.49352 0.479071 -6.42617 1.74722 -0.982629 1. 0. 0.
	305	1
	306	-4.75167 -1.93408 0.935971 -4.17327 -2.53828 -0.635229 -3.90927 -3.49908 0.839771 1. 0. 0.
	307	1
	308	-2.45927 -1.63678 1.72157 -4.75167 -1.93408 0.935971 -3.66127 0.565021 1.57007 1. 0. 0.
	309	1
	310	-4.75167 -1.93408 0.935971 -4.17327 -2.53828 -0.635229 -6.27887 0.926121 0.589671 1. 0. 0.
	311	1
	312	-2.45927 -1.63678 1.72157 -4.75167 -1.93408 0.935971 -3.90927 -3.49908 0.839771 1. 0. 0.
	313	9
	314	# terminating special property
	315	# current virtual sphere
	316	8
	317	25.0 0.6 -1.0 -1.0 -1.0 0.2 0 0 0 0
	318	2
	319	-3.70673 -2.35665 1.16577 5 1 0 0
	320	9
	321	terminating special property

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