Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
|
Last change
on this file since 92d0e6 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:
2.9 KB
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| 1 | REMARK created by molecuilder on Mon Feb 8 16:15:23 2016, time step 0
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| 2 | ATOM 1 O01 0non 01 1.590 2.000 6.000 0.00 0.00 O 0
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| 3 | ATOM 2 H01 0non 01 2.205 2.000 6.774 0.00 0.00 H 0
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| 4 | ATOM 3 H02 0non 01 2.205 2.000 5.226 0.00 0.00 H 0
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| 5 | ATOM 4 O01 0non 02 1.590 6.000 6.000 0.00 0.00 O 0
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| 6 | ATOM 5 H01 0non 02 2.205 6.000 6.774 0.00 0.00 H 0
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| 7 | ATOM 6 H02 0non 02 2.205 6.000 5.226 0.00 0.00 H 0
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| 8 | ATOM 7 O01 0non 03 5.590 2.000 2.000 0.00 0.00 O 0
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| 9 | ATOM 8 H01 0non 03 6.205 2.000 2.774 0.00 0.00 H 0
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| 10 | ATOM 9 H02 0non 03 6.205 2.000 1.226 0.00 0.00 H 0
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| 11 | ATOM 10 O01 0non 04 5.590 2.000 6.000 0.00 0.00 O 0
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| 12 | ATOM 11 H01 0non 04 6.205 2.000 6.774 0.00 0.00 H 0
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| 13 | ATOM 12 H02 0non 04 6.205 2.000 5.226 0.00 0.00 H 0
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| 14 | ATOM 13 O01 0non 05 5.590 6.000 2.000 0.00 0.00 O 0
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| 15 | ATOM 14 H01 0non 05 6.205 6.000 2.774 0.00 0.00 H 0
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| 16 | ATOM 15 H02 0non 05 6.205 6.000 1.226 0.00 0.00 H 0
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| 17 | ATOM 16 O01 0non 06 5.590 6.000 6.000 0.00 0.00 O 0
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| 18 | ATOM 17 H01 0non 06 6.205 6.000 6.774 0.00 0.00 H 0
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| 19 | ATOM 18 H02 0non 06 6.205 6.000 5.226 0.00 0.00 H 0
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| 20 | CONECT 1 3 2
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| 21 | CONECT 2 1
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| 22 | CONECT 3 1
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| 23 | CONECT 4 6 5
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| 24 | CONECT 5 4
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| 25 | CONECT 6 4
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| 26 | CONECT 7 9 8
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| 27 | CONECT 8 7
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| 28 | CONECT 9 7
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| 29 | CONECT 10 12 11
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| 30 | CONECT 11 10
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| 31 | CONECT 12 10
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| 32 | CONECT 13 15 14
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| 33 | CONECT 14 13
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| 34 | CONECT 15 13
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| 35 | CONECT 16 18 17
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| 36 | CONECT 17 16
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| 37 | CONECT 18 16
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| 38 | END
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