Changeset 2034f3 for tests/regression/Molecules/Copy/pre/tensid.potentials

Timestamp:

Apr 5, 2012, 3:55:48 PM (13 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:

259887

Parents:

3d0892

git-author:

Frederik Heber <heber@…> (03/27/12 12:37:05)

git-committer:

Frederik Heber <heber@…> (04/05/12 15:55:48)

Message:

Added AtomInfo::charge along with getter and setter.

• charge is used by both TremoloParser and XmlParser, hence needs to be exchanged.
• Added charge to state info in AtomicInfo.
• TESTFIX: regression tests Molecules/Copy, Molecules/CreateMicelle, and Filling/FillVoidWithMolecule's tensid.data file had to be changed due to present Charge info with precision different to the one arising from new AtomInfo::Charge.
• removed ParserXmlUnitTest from XFAIL_TESTS.

File:

• tests/regression/Molecules/Copy/pre/tensid.potentials (modified) (3 diffs)

tests/regression/Molecules/Copy/pre/tensid.potentials

@@ -10 +10 @@
         particle:       particle_type=CC326A,   element_name=C, sigma=4.02,     epsilon=0.056,  sigma14=3.8,    epsilon14=0.01, mass=12.011,    free=3, charge=0;
         particle:       particle_type=CC33A,    element_name=C, sigma=4.08,     epsilon=0.078,  sigma14=3.8,    epsilon14=0.01, mass=12.011,    free=3, charge=0;
-        particle:       particle_type=NE,       element_name=NE,        sigma=3.06,     epsilon=0.086,  sigma14=3.06,   epsilon14=0.086,        mass=20.1797,   free=3, charge=0;
-        particle:       particle_type=CLA,      element_name=CL,        sigma=4.54,     epsilon=0.15,   sigma14=4.54,   epsilon14=0.15, mass=35.45,     free=3, charge=0;
+        particle:       particle_type=NE,       element_name=Ne,        sigma=3.06,     epsilon=0.086,  sigma14=3.06,   epsilon14=0.086,        mass=20.1797,   free=3, charge=0;
+        particle:       particle_type=CLA,      element_name=Cl,        sigma=4.54,     epsilon=0.15,   sigma14=4.54,   epsilon14=0.15, mass=35.45,     free=3, charge=0;
         particle:       particle_type=DUM,      element_name=H, sigma=0,        epsilon=0,      sigma14=0,      epsilon14=0,    mass=0, free=3, charge=0;
         particle:       particle_type=NA,       element_name=Na,        sigma=2.7275,   epsilon=0.0469, sigma14=2.7275, epsilon14=0.0469,       mass=22.98977,  free=3, charge=0;
@@ -24 +24 @@
         particle:       particle_type=HAL1,     element_name=H, sigma=2.64,     epsilon=0.022,  sigma14=2.64,   epsilon14=0.022,        mass=1.008,     free=3, charge=0;
         particle:       particle_type=HEL2,     element_name=H, sigma=2.52,     epsilon=0.026,  sigma14=2.52,   epsilon14=0.026,        mass=1.008,     free=3, charge=0;
-        particle:       particle_type=HE,       element_name=HE,        sigma=2.96,     epsilon=0.02127,        sigma14=2.96,   epsilon14=0.02127,      mass=4.0026,    free=3, charge=0;
+        particle:       particle_type=HE,       element_name=He,        sigma=2.96,     epsilon=0.02127,        sigma14=2.96,   epsilon14=0.02127,      mass=4.0026,    free=3, charge=0;
         particle:       particle_type=HCA3,     element_name=H, sigma=2.68,     epsilon=0.024,  sigma14=2.68,   epsilon14=0.024,        mass=1.008,     free=3, charge=0;
         particle:       particle_type=OHL,      element_name=O, sigma=3.54,     epsilon=0.1521, sigma14=3.54,   epsilon14=0.1521,       mass=15.9994,   free=3, charge=0;
@@ -35 +35 @@
         particle:       particle_type=HAL2,     element_name=H, sigma=2.68,     epsilon=0.028,  sigma14=2.68,   epsilon14=0.028,        mass=1.008,     free=3, charge=0;
         particle:       particle_type=OCL,      element_name=O, sigma=3.4,      epsilon=0.12,   sigma14=3.4,    epsilon14=0.12, mass=15.9994,   free=3, charge=0;
-        particle:       particle_type=MG,       element_name=MG,        sigma=2.37,     epsilon=0.015,  sigma14=2.37,   epsilon14=0.015,        mass=24.305,    free=3, charge=0;
+        particle:       particle_type=MG,       element_name=Mg,        sigma=2.37,     epsilon=0.015,  sigma14=2.37,   epsilon14=0.015,        mass=24.305,    free=3, charge=0;
         particle:       particle_type=OC30A,    element_name=O, sigma=3.3,      epsilon=0.1,    sigma14=3.3,    epsilon14=0.1,  mass=15.9994,   free=3, charge=0;
         particle:       particle_type=HAL3,     element_name=H, sigma=2.68,     epsilon=0.024,  sigma14=2.68,   epsilon14=0.024,        mass=1.008,     free=3, charge=0;