source: tests/regression/Options/Session/post/complextest.py@ eaf08f

Fix_FitPartialCharges
Last change on this file since eaf08f was f47e00b, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: SubgraphDissectionAction is now a MakroAction, fixed store-session.

  • store-session would skip the select-atoms part.
  • hence, now we just write SubgraphDissection() command to python script.
  • Property mode set to 100644
File size: 647 bytes
Line 
1import pyMoleCuilder
2# ========================== Stored Session BEGIN ==========================
3pyMoleCuilder.CommandVerbose("2")
4pyMoleCuilder.ParserSetOutputFormats("mpqc tremolo")
5pyMoleCuilder.CommandSetRandomNumbersDistribution("uniform_int", "p=1;")
6pyMoleCuilder.WorldChangeBox("20,0,0,20,0,20")
7pyMoleCuilder.AtomAdd("1", "1,1,1")
8pyMoleCuilder.SelectionAtomById("0 0")
9pyMoleCuilder.GraphSubgraphDissection()
10pyMoleCuilder.SelectionMoleculeOfAtom()
11pyMoleCuilder.FillRegularGrid("3 3 3", "0.5,0.5,0.5", "1", "0", "0", "0", "0")
12pyMoleCuilder.CommandVersion()
13# =========================== Stored Session END ===========================
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