source: tests/regression/Fragmentation/ParseSaveFragmentResults/pre/create_results_dat.py@ eaf08f

Fix_FitPartialCharges
Last change on this file since eaf08f was 73a5f7, checked in by Frederik Heber <heber@…>, 9 years ago

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.
  • Property mode set to 100644
File size: 796 bytes
Line 
1import pyMoleCuilder
2# ========================== Stored Session BEGIN ==========================
3pyMoleCuilder.MoleculeLoad("/home/heber/tmp/MoleCuilderTestingGrounds/Alkane/test.in")
4pyMoleCuilder.Undo()
5pyMoleCuilder.MoleculeLoad("/home/heber/tmp/MoleCuilderTestingGrounds/Alkane_LongRange_open/alkane-1.pdb")
6pyMoleCuilder.SelectionAllAtoms()
7pyMoleCuilder.GraphCorrectBondDegree()
8pyMoleCuilder.FragmentationFragmentation("BondFragment", "3", "2", "1", "1", "", "5", "0", "0", "0")
9pyMoleCuilder.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")
10# =========================== Stored Session END ===========================
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