Changeset 67ab71 for tests/regression/Parser/Tremolo-Potentials/post

Timestamp:

Dec 14, 2012, 1:02:50 PM (12 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

05e2ed

Parents:

a86cda

git-author:

Frederik Heber <heber@…> (12/06/12 13:52:30)

git-committer:

Frederik Heber <heber@…> (12/14/12 13:02:50)

Message:

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).

File:

• tests/regression/Parser/Tremolo-Potentials/post/test.data (modified) (1 diff)

tests/regression/Parser/Tremolo-Potentials/post/test.data

@@ -1 +1 @@
 # ATOMDATA      Charge  F       GroupMeasureTypeNo      GrpTypeNo       Id      chainID charge  extType imprData        name    neighbors       occupancy       resName resSeq  segID   stress  tempFactor      torsion type    u       x
-0       0       0       0       0       0       1       0       0       -       -       -       0       -          1    0       0       0       -       Ar      0       0       0       4.72977 8       8       
-0       0       0       0       0       0       2       0       0       -       -       -       0       -          1    0       0       0       -       Ar      0       0       0       7.3     8       8       
+0       0       0       0       0       0       1       0       0       -       -       -       0       -       0       0       0       0       -       Ar      0       0       0       4.72977 8       8       
+0       0       0       0       0       0       2       0       0       -       -       -       0       -       0       0       0       0       -       Ar      0       0       0       7.3     8       8