Changeset bdb143 for tests/Tesselations/heptan/1.5/NonConvexEnvelope-heptan.dat

Timestamp:

Jun 28, 2010, 3:38:05 PM (15 years ago)

Author:

Frederik Heber <heber@…>

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:

13892b, 51a5c8

Parents:

b2531f (diff), c39cc4 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

git-author:

Frederik Heber <heber@…> (06/28/10 14:53:18)

git-committer:

Frederik Heber <heber@…> (06/28/10 15:38:05)

Message:

Merge branch 'StructureRefactoring' into stable

Conflicts:

molecuilder/src/analysis_bonds.cpp
molecuilder/src/analysis_bonds.hpp
molecuilder/src/builder.cpp
molecuilder/src/unittests/Makefile.am
molecuilder/src/unittests/TestRunnerMain.cpp

• TESTFIX: Tesselations/heptan - Due to different implementations of GetCircumCenter() sequence of triangles nodes has changed in degenerate case
• TESTFIX: Tesselation/1-3 - Due to convexity criterion fourth argument (i.e. the value at the node) has changed.

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

File:

• tests/Tesselations/heptan/1.5/NonConvexEnvelope-heptan.dat (modified) (6 diffs)

tests/Tesselations/heptan/1.5/NonConvexEnvelope-heptan.dat

@@ -2 +2 @@
 VARIABLES = "X" "Y" "Z" "U"
 ZONE T="heptan", N=23, E=64, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
--7.27e-07 -1.22006 0.930455 3
--7.27e-07 -1.22006 -0.849545 3
--1.2492 0.921941 0.930455 3
--1.2492 0.921941 -0.849545 3
-1.2492 0.921941 -0.849545 3
-1.2492 0.921941 0.930455 3
--2.4985 -1.22006 -0.849545 4
--2.4985 -1.22006 0.930455 4
-2.4985 -1.22006 0.930455 4
-2.4985 -1.22006 -0.849545 4
--4.6377 -0.336759 0.0404545 6
--3.7477 0.921941 0.930455 5
--3.7477 0.921941 -0.849545 5
-4.6377 -0.336759 0.0404545 4
-3.7477 0.921941 -0.849545 4
-3.7477 0.921941 0.930455 4
--7.27e-07 -0.590759 0.0404545 6
--1.2492 0.292641 0.0404545 6
-1.2492 0.292641 0.0404545 6
--2.4985 -0.590759 0.0404545 6
-2.4985 -0.590759 0.0404545 6
--3.7477 0.292641 0.0404545 12
-3.7477 0.292641 0.0404545 12
+-7.27e-07 -1.22006 0.930455 18.7229
+-7.27e-07 -1.22006 -0.849545 18.7229
+-1.2492 0.921941 0.930455 18.7227
+-1.2492 0.921941 -0.849545 18.7227
+1.2492 0.921941 -0.849545 18.7222
+1.2492 0.921941 0.930455 27.0641
+-2.4985 -1.22006 -0.849545 19.9769
+-2.4985 -1.22006 0.930455 27.4727
+2.4985 -1.22006 0.930455 19.9769
+2.4985 -1.22006 -0.849545 27.4727
+-4.6377 -0.336759 0.0404545 21.541
+-3.7477 0.921941 0.930455 18.8853
+-3.7477 0.921941 -0.849545 18.8853
+4.6377 -0.336759 0.0404545 10.6618
+3.7477 0.921941 -0.849545 18.5406
+3.7477 0.921941 0.930455 12.1988
+-7.27e-07 -0.590759 0.0404545 23.0174
+-1.2492 0.292641 0.0404545 23.0167
+1.2492 0.292641 0.0404545 20.1632
+-2.4985 -0.590759 0.0404545 18.9798
+2.4985 -0.590759 0.0404545 18.9798
+-3.7477 0.292641 0.0404545 39.5267
+3.7477 0.292641 0.0404545 23.2512
 
 14 15 23
@@ -38 +38 @@
 5 18 19
 4 5 18
+6 18 19
+3 6 18
 3 4 18
 3 4 18
-3 18 19
-3 6 19
 4 18 22
 4 13 22
@@ -48 +48 @@
 12 13 22
 12 13 22
-16 19 23
-6 16 19
-14 16 23
-14 16 23
-9 14 23
-9 16 23
+6 19 23
+6 16 23
 11 13 22
 11 13 22
@@ -62 +58 @@
 8 11 22
 8 12 22
+14 16 23
+14 16 23
+9 14 23
+9 16 23
+3 8 12
+1 3 8
+1 3 6
+1 6 9
+6 9 16
 4 7 13
 2 4 7
@@ -67 +72 @@
 2 5 10
 5 10 15
-3 8 12
-1 3 8
-1 3 6
-1 6 9
-6 9 16
 10 14 21
 9 10 21
@@ -84 +84 @@
 2 17 20
 2 7 20
-1 17 20
-1 8 20
 7 8 20
 7 8 20
 7 11 20
 8 11 20
+8 17 20
+1 8 17