Changeset bdb143 for tests/Tesselations/heptan/4

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/4/NonConvexEnvelope-heptan.dat (modified) (3 diffs)

tests/Tesselations/heptan/4/NonConvexEnvelope-heptan.dat

@@ -2 +2 @@
 VARIABLES = "X" "Y" "Z" "U"
 ZONE T="heptan", N=16, E=28, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
--7.27e-07 -1.22006 0.930455 0
--7.27e-07 -1.22006 -0.849545 0
--1.2492 0.921941 0.930455 0
--1.2492 0.921941 -0.849545 0
-1.2492 0.921941 -0.849545 0
-1.2492 0.921941 0.930455 0
--2.4985 -1.22006 -0.849545 0
--2.4985 -1.22006 0.930455 0
-2.4985 -1.22006 0.930455 0
-2.4985 -1.22006 -0.849545 0
--4.6377 -0.336759 0.0404545 0
--3.7477 0.921941 0.930455 0
--3.7477 0.921941 -0.849545 0
-4.6377 -0.336759 0.0404545 0
-3.7477 0.921941 -0.849545 0
-3.7477 0.921941 0.930455 0
+-7.27e-07 -1.22006 0.930455 -17.4952
+-7.27e-07 -1.22006 -0.849545 -17.4952
+-1.2492 0.921941 0.930455 -19.6818
+-1.2492 0.921941 -0.849545 -15.323
+1.2492 0.921941 -0.849545 -17.495
+1.2492 0.921941 0.930455 -17.4951
+-2.4985 -1.22006 -0.849545 -13.1263
+-2.4985 -1.22006 0.930455 -10.8961
+2.4985 -1.22006 0.930455 -13.1263
+2.4985 -1.22006 -0.849545 -10.8961
+-4.6377 -0.336759 0.0404545 -9.35471
+-3.7477 0.921941 0.930455 -9.24444
+-3.7477 0.921941 -0.849545 -11.4805
+4.6377 -0.336759 0.0404545 -9.35473
+3.7477 0.921941 -0.849545 -11.4805
+3.7477 0.921941 0.930455 -9.24445
 
 14 15 16
@@ -27 +27 @@
 3 12 13
 11 12 13
-8 11 12
-3 8 12
-1 3 8
-1 3 6
-1 6 9
-6 9 16
-9 14 16
+7 11 13
+4 7 13
+2 4 7
+2 4 5
+2 5 10
+5 10 15
+10 14 15
 9 10 14
 2 9 10
@@ -40 +40 @@
 1 7 8
 7 8 11
-10 14 15
-5 10 15
-2 5 10
-2 4 5
-2 4 7
-4 7 13
-7 11 13
+9 14 16
+6 9 16
+1 6 9
+1 3 6
+1 3 8
+3 8 12
+8 11 12