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ConvexEnvelope.r3d@ d8c0ed

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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 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 d8c0ed was f37746, checked in by Frederik Heber <heber@…>, 15 years ago

FIX: As molecule::DetermineCenterOfAll() was broken, centers used in .r3d files were wrong.

All .r3d files in the regression tests have been replaced with those with correct center calculation.

Signed-off-by: Frederik Heber <heber@…>

Property mode set to 100644

File size: 2.0 KB

Rev	Line
[ebcade]	1	# Raster3D object description, created by MoleCuilder
	2	@header.r3d
	3	# All atoms as spheres
	4	2
[f37746]	5	1.24926 -0.240937 -4.44089e-16 0.1 1. 1. 1.
[ebcade]	6	2
[f37746]	7	-3.63639e-05 0.642463 -4.44089e-16 0.1 1. 1. 1.
[ebcade]	8	2
[f37746]	9	-1.24924 -0.240937 -4.44089e-16 0.1 1. 1. 1.
[ebcade]	10	2
[f37746]	11	1.24926 -0.870237 -0.89 0.1 1. 1. 1.
[ebcade]	12	2
[f37746]	13	1.24926 -0.870237 0.89 0.1 1. 1. 1.
[ebcade]	14	2
[f37746]	15	2.13922 0.388414 -4.44089e-16 0.1 1. 1. 1.
[ebcade]	16	2
[f37746]	17	-3.63639e-05 1.27176 -0.89 0.1 1. 1. 1.
[ebcade]	18	2
[f37746]	19	-3.63639e-05 1.27176 0.89 0.1 1. 1. 1.
[ebcade]	20	2
[f37746]	21	-2.13919 0.388414 -4.44089e-16 0.1 1. 1. 1.
[ebcade]	22	2
[f37746]	23	-1.24924 -0.870237 -0.89 0.1 1. 1. 1.
[ebcade]	24	2
[f37746]	25	-1.24924 -0.870237 0.89 0.1 1. 1. 1.
[ebcade]	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
[f37746]	32	1.24926 -0.870237 -0.89 2.13922 0.388414 -4.44089e-16 -3.63639e-05 1.27176 -0.89 1. 0. 0.
[ebcade]	33	1
[f37746]	34	1.24926 -0.870237 -0.89 -3.63639e-05 1.27176 -0.89 -1.24924 -0.870237 -0.89 1. 0. 0.
[ebcade]	35	1
[f37746]	36	-3.63639e-05 1.27176 -0.89 -2.13919 0.388414 -4.44089e-16 -1.24924 -0.870237 -0.89 1. 0. 0.
[ebcade]	37	1
[f37746]	38	2.13922 0.388414 -4.44089e-16 -3.63639e-05 1.27176 -0.89 -3.63639e-05 1.27176 0.89 1. 0. 0.
[ebcade]	39	1
[f37746]	40	-3.63639e-05 1.27176 -0.89 -3.63639e-05 1.27176 0.89 -2.13919 0.388414 -4.44089e-16 1. 0. 0.
[ebcade]	41	1
[f37746]	42	1.24926 -0.870237 0.89 2.13922 0.388414 -4.44089e-16 -3.63639e-05 1.27176 0.89 1. 0. 0.
[ebcade]	43	1
[f37746]	44	1.24926 -0.870237 0.89 -3.63639e-05 1.27176 0.89 -1.24924 -0.870237 0.89 1. 0. 0.
[482373]	45	1
[f37746]	46	-3.63639e-05 1.27176 0.89 -2.13919 0.388414 -4.44089e-16 -1.24924 -0.870237 0.89 1. 0. 0.
[ebcade]	47	1
[f37746]	48	-2.13919 0.388414 -4.44089e-16 -1.24924 -0.870237 -0.89 -1.24924 -0.870237 0.89 1. 0. 0.
[ebcade]	49	1
[f37746]	50	1.24926 -0.870237 0.89 -1.24924 -0.870237 -0.89 -1.24924 -0.870237 0.89 1. 0. 0.
[fc9992]	51	1
[f37746]	52	1.24926 -0.870237 -0.89 1.24926 -0.870237 0.89 -1.24924 -0.870237 -0.89 1. 0. 0.
[ebcade]	53	1
[f37746]	54	1.24926 -0.870237 -0.89 1.24926 -0.870237 0.89 2.13922 0.388414 -4.44089e-16 1. 0. 0.
[ebcade]	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
[f37746]	61	1.54591 -0.450686 -8.88178e-16 5 1 0 0
[ebcade]	62	9
	63	terminating special property

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