Candidate_v1.7.1
stable
v1.7.1
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Last change
on this file was d2be22, checked in by Frederik Heber <frederik.heber@…>, 7 days ago |
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Actions relying on BondGraph fail if not bond table is loaded.
- this is to ensure to not stumble over missing optimal bond
lengths from the table, like with StretchBondAction.
- TESTFIX: All regression tests that use these actions need to load
the bond-table now.
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-
Property mode
set to
100644
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File size:
705 bytes
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| [607245] | 1 | import pyMoleCuilder
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| 2 | # ========================== Stored Session BEGIN ==========================
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| 3 | pyMoleCuilder.CommandVerbose("2")
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| 4 | pyMoleCuilder.ParserSetOutputFormats("mpqc tremolo")
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| 5 | pyMoleCuilder.CommandSetRandomNumbersDistribution("uniform_int", "p=1;")
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| 6 | pyMoleCuilder.WorldChangeBox("20,0,0,20,0,20")
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| 7 | pyMoleCuilder.AtomAdd("1", "1,1,1")
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| 8 | pyMoleCuilder.SelectionAtomById("0 0")
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| [d2be22] | 9 | pyMoleCuilder.CommandBondLengthTable(bond_table="BONDTABLE")
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| [607245] | 10 | pyMoleCuilder.GraphSubgraphDissection()
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| 11 | pyMoleCuilder.SelectionMoleculeOfAtom()
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| [db1048] | 12 | pyMoleCuilder.FillRegularGrid("3 3 3", ".5,.5,.5", "1", "0", "0", "0", "0")
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| [607245] | 13 | pyMoleCuilder.CommandVersion()
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| 14 | # =========================== Stored Session END ===========================
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