Add_FitFragmentPartialChargesAction
Fix_ChargeSampling_PBC
Fix_FitPartialCharges
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Last change
on this file since 4d08b7 was 415ddd, checked in by Frederik Heber <heber@…>, 11 years ago |
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ActionQueue now contains a run thread.
- otherwise the progress bar of the QtMainWindow cannot be seen as
waitForResults() takes up all of the executing thread.
- added mutex for operations modifying the queue.
- added ActionQueue::run() and ::stop(), used by friend stopQueue().
- insertAction() now makes use of a tempqueue that is added to true queue
during run() instead of calling the actions directly.
- new stopQueue() in cleanUp.hpp is used by module_exit in pyMoleCuilder and
in main() before saveAll().
- cleanup: printTiming() requires now list of action tokens and added new
stopAndPurgeQueue() to place waiting for Actions to end into extra function.
- added ActionQueue::wait() which allows for synchronization in python scripts,
is ignored in session python scripts. Otherwise we wait for ActionQueue's
queue to empty during execution of load-session which hangs.
- DOCU: added note to python documentation.
- added waitQueue() also to purgeStaticInstances().
- static UIFactory::isFactoryPresent() added that allows checking whether
we have a UI or are executed within a python script (i.e. pyMoleCuilder).
- DOCU: Extended docu on threads and who this affects python scripts.
- TESTFIX: changed regression tests on storing python sessions.
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Property mode
set to
100644
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File size:
912 bytes
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| 1 | import pyMoleCuilder
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| 2 | # ========================== Stored Session BEGIN ==========================
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| 3 | i=1
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| 4 | print "wait1 begin"
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| 5 | pyMoleCuilder.wait()
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| 6 | i=2
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| 7 | print "wait1 end"
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| 8 | pyMoleCuilder.CommandVerbose(str(i))
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| 9 | pyMoleCuilder.ParserSetOutputFormats("mpqc tremolo")
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| 10 | print "wait2 begin"
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| 11 | pyMoleCuilder.wait()
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| 12 | i=i+1
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| 13 | print "wait2 end"
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| 14 | pyMoleCuilder.CommandSetRandomNumbersDistribution("uniform_int", "p=1;")
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| 15 | pyMoleCuilder.WorldChangeBox("20,0,0,20,0,20")
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| 16 | pyMoleCuilder.AtomAdd("1", "1,1,1")
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| 17 | pyMoleCuilder.SelectionAtomById("0 0")
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| 18 | print "wait3 begin"
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| 19 | pyMoleCuilder.wait()
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| 20 | i=i+1
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| 21 | print "wait3 end"
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| 22 | pyMoleCuilder.GraphSubgraphDissection()
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| 23 | pyMoleCuilder.SelectionMoleculeOfAtom()
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| 24 | pyMoleCuilder.FillRegularGrid("3 3 3", "0.5,0.5,0.5", "1", "0", "0", "0", "0")
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| 25 | pyMoleCuilder.CommandVersion()
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| 26 | print "wait4 begin"
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| 27 | pyMoleCuilder.wait()
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| 28 | i=i+1
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| 29 | print "wait4 end"
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| 30 | # =========================== Stored Session END ===========================
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