Add_FitFragmentPartialChargesAction
Fix_ChargeSampling_PBC
Fix_FitPartialCharges
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Last change
on this file since 4d08b7 was f3db60, checked in by Frederik Heber <heber@…>, 10 years ago |
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Added DryRun and NoDryRun actions.
- actions (un)set a flag inside ActionQueue to which only those permitted by an
advocate pattern have access.
- added testsuite tests for both dry-run, no-dry-run, and storing sessions.
- explained use of action in userguide.
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-
Property mode
set to
100644
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File size:
390 bytes
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| 1 | import pyMoleCuilder
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| 2 | # ========================== Stored Session BEGIN ==========================
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| 3 | pyMoleCuilder.CommandDryRun()
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| 4 | pyMoleCuilder.WorldInput("hydrogen.xyz")
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| 5 | pyMoleCuilder.AtomAdd("1", "0,0,0")
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| 6 | pyMoleCuilder.SelectionAllAtoms()
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| 7 | pyMoleCuilder.AtomTranslate("0,0,0", "0")
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| 8 | pyMoleCuilder.CommandNoDryRun()
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| 9 | # =========================== Stored Session END ===========================
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