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
Candidate_v1.7.1
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 4a611e was bdb143, checked in by Frederik Heber <heber@…>, 16 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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| Rev | Line | |
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| [bdedb1] | 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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| [bdb143] | 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
|
|---|
| 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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| [bdedb1] | 27 |
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| 28 | 14 15 23
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| 29 | 14 15 23
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| 30 | 10 14 23
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| 31 | 10 15 23
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| 32 | 15 16 23
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| 33 | 15 16 23
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| 34 | 15 19 23
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| 35 | 5 15 19
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| 36 | 5 6 19
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| 37 | 5 6 19
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| 38 | 5 18 19
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| 39 | 4 5 18
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| [bdb143] | 40 | 6 18 19
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| 41 | 3 6 18
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| [bdedb1] | 42 | 3 4 18
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| 43 | 3 4 18
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| 44 | 4 18 22
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| 45 | 4 13 22
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| 46 | 3 18 22
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| 47 | 3 12 22
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| 48 | 12 13 22
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| 49 | 12 13 22
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| [bdb143] | 50 | 6 19 23
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| 51 | 6 16 23
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| [bdedb1] | 52 | 11 13 22
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| 53 | 11 13 22
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| 54 | 7 11 22
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| 55 | 7 13 22
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| 56 | 11 12 22
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| 57 | 11 12 22
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| 58 | 8 11 22
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| 59 | 8 12 22
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| [bdb143] | 60 | 14 16 23
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| 61 | 14 16 23
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| 62 | 9 14 23
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| 63 | 9 16 23
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| [bdedb1] | 64 | 3 8 12
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| 65 | 1 3 8
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| 66 | 1 3 6
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| 67 | 1 6 9
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| 68 | 6 9 16
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| [bdb143] | 69 | 4 7 13
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| 70 | 2 4 7
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| 71 | 2 4 5
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| 72 | 2 5 10
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| 73 | 5 10 15
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| [bdedb1] | 74 | 10 14 21
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| 75 | 9 10 21
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| 76 | 9 10 21
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| 77 | 9 14 21
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| 78 | 10 17 21
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| 79 | 2 10 17
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| 80 | 1 2 17
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| 81 | 1 2 17
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| 82 | 1 17 21
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| 83 | 1 9 21
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| 84 | 2 17 20
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| 85 | 2 7 20
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| 86 | 7 8 20
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| 87 | 7 8 20
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| 88 | 7 11 20
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| 89 | 8 11 20
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| [bdb143] | 90 | 8 17 20
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| 91 | 1 8 17
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