AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since 216840 was 6a465e, checked in by Frederik Heber <heber@…>, 14 years ago |
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Rewrote LoadMolecule() for PcpParser.
- LoadMolecule() rewritten as only because of getter/setter introduction the
PcpParser did not work properly anymore. Used boost::tokenizer for parsing
all Ion_Type stuff.
- TESTFIX: Molecules/SaveTemperature - has been buggy since a long time!
LoadMolecule() did the messed up sequence of Ion_Type right only for the
first step not for all subsequent steps. Hence, we lacked the velocities
of all non-hydrogen atoms and obtained a different (wrong) temperature.
- TESTFIX: ParserPcpUnitTest made first atom at (1,0,0) instead of (0,0,0) as
this rather shows up parsing errors than zero vector which is default value.
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Property mode
set to
100644
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File size:
88 bytes
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| Line | |
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| 1 | # Step Temperature [K] Temperature [a.u.]
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| 2 | 0 139247 0.44097
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| 3 | 1 139247 0.44097
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| 4 | 2 0 0
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| 5 | 3 0 0
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