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@…>, 10 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:
902 bytes
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| [b0060a] | 1 | from __future__ import print_function
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| 2 | from builtins import str
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| 3 |
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| [a93896] | 4 | import pyMoleCuilder as mol
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| [415ddd] | 5 | # ========================== Stored Session BEGIN ==========================
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| 6 | i=1
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| [b0060a] | 7 | print("wait1 begin")
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| [a93896] | 8 | mol.wait()
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| [415ddd] | 9 | i=2
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| [b0060a] | 10 | print("wait1 end")
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| [a93896] | 11 | mol.CommandVerbose(str(i))
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| 12 | mol.ParserSetOutputFormats("mpqc tremolo")
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| [b0060a] | 13 | print("wait2 begin")
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| [a93896] | 14 | mol.wait()
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| [415ddd] | 15 | i=i+1
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| [b0060a] | 16 | print("wait2 end")
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| [a93896] | 17 | mol.CommandSetRandomNumbersDistribution("uniform_int", "p=1;")
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| 18 | mol.WorldChangeBox("20,0,0,20,0,20")
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| 19 | mol.AtomAdd("1", "1,1,1")
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| 20 | mol.SelectionAtomById("0 0")
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| [b0060a] | 21 | print("wait3 begin")
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| [a93896] | 22 | mol.wait()
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| [415ddd] | 23 | i=i+1
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| [b0060a] | 24 | print("wait3 end")
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| [d2be22] | 25 | mol.CommandBondLengthTable(bond_table="BONDTABLE")
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| [a93896] | 26 | mol.GraphSubgraphDissection()
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| 27 | mol.SelectionMoleculeOfAtom()
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| 28 | mol.FillRegularGrid("3 3 3", "0.5,0.5,0.5", "1", "0", "0", "0", "0")
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| 29 | mol.CommandVersion()
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| [b0060a] | 30 | print("wait4 begin")
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| [a93896] | 31 | mol.wait()
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| [415ddd] | 32 | i=i+1
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| [b0060a] | 33 | print("wait4 end")
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| [415ddd] | 34 | # =========================== Stored Session END ===========================
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