source: tests/regression/Parser/Tremolo-Potentials/post/test.data@ d24ef58

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 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
Last change on this file since d24ef58 was 67ab71, checked in by Frederik Heber <heber@…>, 12 years ago

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).
  • Property mode set to 100644
File size: 281 bytes
RevLine 
[305e7e]1# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
[67ab71]20 0 0 0 0 0 1 0 0 - - - 0 - 0 0 0 0 - Ar 0 0 0 4.72977 8 8
30 0 0 0 0 0 2 0 0 - - - 0 - 0 0 0 0 - Ar 0 0 0 7.3 8 8
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