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 bdb143 was bdb143, checked in by Frederik Heber <heber@…>, 15 years ago |
|
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@…>
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-
Property mode
set to
100644
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File size:
1.4 KB
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| 1 | TITLE = "3D CONVEX SHELL"
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| 2 | VARIABLES = "X" "Y" "Z" "U"
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| 3 | ZONE T="heptan", N=23, E=64, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
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| 4 | -7.27e-07 -1.22006 0.930455 18.7229
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| 5 | -7.27e-07 -1.22006 -0.849545 18.7229
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| 6 | -1.2492 0.921941 0.930455 18.7227
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| 7 | -1.2492 0.921941 -0.849545 18.7227
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| 8 | 1.2492 0.921941 -0.849545 18.7222
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| 9 | 1.2492 0.921941 0.930455 27.0641
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| 10 | -2.4985 -1.22006 -0.849545 19.9769
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| 11 | -2.4985 -1.22006 0.930455 27.4727
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| 12 | 2.4985 -1.22006 0.930455 19.9769
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| 13 | 2.4985 -1.22006 -0.849545 27.4727
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| 14 | -4.6377 -0.336759 0.0404545 21.541
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| 15 | -3.7477 0.921941 0.930455 18.8853
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| 16 | -3.7477 0.921941 -0.849545 18.8853
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| 17 | 4.6377 -0.336759 0.0404545 10.6618
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| 18 | 3.7477 0.921941 -0.849545 18.5406
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| 19 | 3.7477 0.921941 0.930455 12.1988
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| 20 | -7.27e-07 -0.590759 0.0404545 23.0174
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| 21 | -1.2492 0.292641 0.0404545 23.0167
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| 22 | 1.2492 0.292641 0.0404545 20.1632
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| 23 | -2.4985 -0.590759 0.0404545 18.9798
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| 24 | 2.4985 -0.590759 0.0404545 18.9798
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| 25 | -3.7477 0.292641 0.0404545 39.5267
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| 26 | 3.7477 0.292641 0.0404545 23.2512
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| 27 |
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| 28 | 14 15 23
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