Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
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_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 6829d2 was 7daf73, checked in by Frederik Heber <heber@…>, 9 years ago |
|
LinkedCell's LinkedList is now a vector and no longer a set.
- this was causing conflicts in tests as the order of the atoms/TesselPoints
in the LinkedList returned by getAllNeighbors() would depend on the order in
memory and not on the geometrical ordering or on the ids.
- TESTFIX: needed to replace use of insert() in (unit)tests by push_back. But all
in all only Molecules Removal regression test's pdb file is affected.
|
-
Property mode
set to
100644
|
|
File size:
3.9 KB
|
| Rev | Line | |
|---|
| [7daf73] | 1 | REMARK created by molecuilder on Mon Feb 8 16:15:26 2016, time step 0
|
|---|
| [867473] | 2 | ATOM 1 O01 0non 01 1.590 2.000 2.000 0.00 0.00 O 0
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|---|
| 3 | ATOM 2 H01 0non 01 2.205 2.000 2.774 0.00 0.00 H 0
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|---|
| 4 | ATOM 3 H02 0non 01 2.205 2.000 1.226 0.00 0.00 H 0
|
|---|
| 5 | ATOM 4 O01 0non 02 1.590 2.000 6.000 0.00 0.00 O 0
|
|---|
| 6 | ATOM 5 H01 0non 02 2.205 2.000 6.774 0.00 0.00 H 0
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|---|
| 7 | ATOM 6 H02 0non 02 2.205 2.000 5.226 0.00 0.00 H 0
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|---|
| 8 | ATOM 7 O01 0non 03 1.590 6.000 2.000 0.00 0.00 O 0
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|---|
| 9 | ATOM 8 H01 0non 03 2.205 6.000 2.774 0.00 0.00 H 0
|
|---|
| 10 | ATOM 9 H02 0non 03 2.205 6.000 1.226 0.00 0.00 H 0
|
|---|
| 11 | ATOM 10 O01 0non 04 1.590 6.000 6.000 0.00 0.00 O 0
|
|---|
| 12 | ATOM 11 H01 0non 04 2.205 6.000 6.774 0.00 0.00 H 0
|
|---|
| 13 | ATOM 12 H02 0non 04 2.205 6.000 5.226 0.00 0.00 H 0
|
|---|
| 14 | ATOM 13 O01 0non 05 5.590 2.000 2.000 0.00 0.00 O 0
|
|---|
| 15 | ATOM 14 H01 0non 05 6.205 2.000 2.774 0.00 0.00 H 0
|
|---|
| 16 | ATOM 15 H02 0non 05 6.205 2.000 1.226 0.00 0.00 H 0
|
|---|
| 17 | ATOM 16 O01 0non 06 5.590 2.000 6.000 0.00 0.00 O 0
|
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| 18 | ATOM 17 H01 0non 06 6.205 2.000 6.774 0.00 0.00 H 0
|
|---|
| 19 | ATOM 18 H02 0non 06 6.205 2.000 5.226 0.00 0.00 H 0
|
|---|
| 20 | ATOM 19 O01 0non 07 5.590 6.000 2.000 0.00 0.00 O 0
|
|---|
| 21 | ATOM 20 H01 0non 07 6.205 6.000 2.774 0.00 0.00 H 0
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|---|
| 22 | ATOM 21 H02 0non 07 6.205 6.000 1.226 0.00 0.00 H 0
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| 23 | ATOM 22 O01 0non 08 5.590 6.000 6.000 0.00 0.00 O 0
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| 24 | ATOM 23 H01 0non 08 6.205 6.000 6.774 0.00 0.00 H 0
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| 25 | ATOM 24 H02 0non 08 6.205 6.000 5.226 0.00 0.00 H 0
|
|---|
| [c26617] | 26 | CONECT 1 2 3
|
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| 27 | CONECT 2 1
|
|---|
| 28 | CONECT 3 1
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| [7daf73] | 29 | CONECT 4 6 5
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| [867473] | 30 | CONECT 5 4
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| 31 | CONECT 6 4
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| [c26617] | 32 | CONECT 7 8 9
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| 33 | CONECT 8 7
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| 34 | CONECT 9 7
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| [7daf73] | 35 | CONECT 10 12 11
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| [867473] | 36 | CONECT 11 10
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| 37 | CONECT 12 10
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| [7daf73] | 38 | CONECT 13 15 14
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| [867473] | 39 | CONECT 14 13
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| 40 | CONECT 15 13
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| [7daf73] | 41 | CONECT 16 18 17
|
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| [867473] | 42 | CONECT 17 16
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| 43 | CONECT 18 16
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| [7daf73] | 44 | CONECT 19 21 20
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| [867473] | 45 | CONECT 20 19
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| 46 | CONECT 21 19
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| [7daf73] | 47 | CONECT 22 24 23
|
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| [867473] | 48 | CONECT 23 22
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| 49 | CONECT 24 22
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| 50 | END
|
|---|
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