Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
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Last change
on this file since 33af20 was 67ab71, checked in by Frederik Heber <heber@…>, 12 years ago |
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FIX: default's resSeq in TremoloParser written inconsistently.
- TremoloParser::saveLine() would add +1 to moleculeId but not else. Hence,
if we load a .xyz file and store as .data, the resSeq is 1. If some default
value has been set before, it would be 0. Also, it would get parsed as 1 and
wrongly stored as 0 (see e.g. Parser/Tremolo's pre and post test.data).
- TESTFIX: new Parser/Tremolo/post/test_xyz.data to check correct default
value used in testsuite-parser-tremolo-save.
- TESTFIX: Modified Parser/Tremolo/post/test.data as parsed value is 1.
- TESTFIX: Modified Parser/Tremolo-Potentials/post/test.data as default value
is 0 (pre is .xyz file).
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Property mode
set to
100644
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File size:
221 bytes
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| Line | |
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| 1 | # ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
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| 2 | 0 0 0 0 0 0 1 0 0 - - - 0 - 1 0 0 0 - H 0 0 0 10 10 10
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