AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since 075357 was 73a5f7, checked in by Frederik Heber <heber@…>, 9 years ago |
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Added parsing and saving of fragment results container state.
- TEST: Added regression test on saving and parsing results, including undo
and redo tests.
- DOCU: Both actions are fully documented.
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-
Property mode
set to
100644
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File size:
796 bytes
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| 1 | import pyMoleCuilder
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| 2 | # ========================== Stored Session BEGIN ==========================
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| 3 | pyMoleCuilder.MoleculeLoad("/home/heber/tmp/MoleCuilderTestingGrounds/Alkane/test.in")
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| 4 | pyMoleCuilder.Undo()
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| 5 | pyMoleCuilder.MoleculeLoad("/home/heber/tmp/MoleCuilderTestingGrounds/Alkane_LongRange_open/alkane-1.pdb")
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| 6 | pyMoleCuilder.SelectionAllAtoms()
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| 7 | pyMoleCuilder.GraphCorrectBondDegree()
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| 8 | pyMoleCuilder.FragmentationFragmentation("BondFragment", "3", "2", "1", "1", "", "5", "0", "0", "0")
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| 9 | pyMoleCuilder.FragmentationFragmentationAutomation("127.0.0.1", "2050", "", "5", "3", "3", "0", "/home/heber/workspace_C/molecuilder/tests/regression/Fragmentation/ParseSaveFragmentationResults/pre/results.dat", "0", "0", "0", "0")
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| 10 | # =========================== Stored Session END ===========================
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