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
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Last change
on this file since 3b74fa was 3b74fa, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
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Rewrite of StretchBondAction to take bondgraph into account.
- i.e. we now look at the bond graph of the molecule to find all atoms on
either side of the bond and shift each set accordingly.
- this functionality needs to be refactored into a distinct class lateron.
- TESTS: Added new test case on cyclic bond with benzene.
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-
Property mode
set to
100644
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File size:
2.0 KB
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| 1 | REMARK created by molecuilder on Mon May 15 12:28:27 2017, time step 0
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| 2 | ATOM 1 H01 0non 01 5.000 7.145 5.002 0.00 0.00 H 0
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| 3 | ATOM 2 C01 0non 01 6.080 7.145 5.001 0.00 0.00 C 0
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| 4 | ATOM 3 C02 0non 01 6.781 8.145 5.004 0.00 0.00 C 0
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| 5 | ATOM 4 C03 0non 01 6.781 6.144 5.004 0.00 0.00 C 0
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| 6 | ATOM 5 C04 0non 01 8.161 8.345 5.004 0.00 0.00 C 0
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| 7 | ATOM 6 C05 0non 01 8.161 5.945 5.004 0.00 0.00 C 0
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| 8 | ATOM 7 C06 0non 01 8.849 7.145 5.001 0.00 0.00 C 0
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| 9 | ATOM 8 H02 0non 01 6.245 9.290 5.006 0.00 0.00 H 0
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| 10 | ATOM 9 H03 0non 01 6.245 5.000 5.007 0.00 0.00 H 0
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| 11 | ATOM 10 H04 0non 01 8.705 9.278 5.005 0.00 0.00 H 0
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| 12 | ATOM 11 H05 0non 01 8.704 5.012 5.006 0.00 0.00 H 0
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| 13 | ATOM 12 H06 0non 01 9.929 7.145 5.000 0.00 0.00 H 0
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| 14 | CONECT 1 2
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| 15 | CONECT 2 1 3 4
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| 16 | CONECT 3 2 5 8
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| 17 | CONECT 4 2 6 9
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| 18 | CONECT 5 3 7 10
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| 19 | CONECT 6 4 7 11
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| 20 | CONECT 7 5 6 12
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| 21 | CONECT 8 3
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| 22 | CONECT 9 4
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| 23 | CONECT 10 5
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| 24 | CONECT 11 6
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| 25 | CONECT 12 7
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| 26 | END
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