Changeset a9099d for tests

Timestamp:

May 7, 2016, 7:05:19 AM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, 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_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:

9ff818

Parents:

666e9e

git-author:

Frederik Heber <heber@…> (03/03/16 10:25:34)

git-committer:

Frederik Heber <heber@…> (05/07/16 07:05:19)

Message:

FitPartialChargesAction enforces net charge neutrality on default now.

• also particle prints charge with higher precision.
• this is required if we use charge as implicit charge for long-range calculations where a neutral charge in the order of 1e-10 is desired.

Location:

tests

Files:

• Python/AllActions/options.dat (modified) (1 diff)
• regression/Potential/FitPartialCharges/post/water.particles (modified) (1 diff)

tests/Python/AllActions/options.dat

@@ -72 +72 @@
 elements        "1 8"
 end-step        "1"
+enforce-net-zero-charge "0"
 ExcludeHydrogen "1"
 fastparsing     "1"

tests/regression/Potential/FitPartialCharges/post/water.particles

@@ -1 @@
-        particle:       particle_type=H1,       element_name=H, sigma=0,        epsilon=0,      sigma14=0,      epsilon14=0,    mass=0, free=3, charge=0.368309;
-        particle:       particle_type=H2,       element_name=H, sigma=0,        epsilon=0,      sigma14=0,      epsilon14=0,    mass=0, free=3, charge=0.368603;
-        particle:       particle_type=O1,       element_name=O, sigma=0,        epsilon=0,      sigma14=0,      epsilon14=0,    mass=0, free=3, charge=-0.736712;
+        particle:       particle_type=H1,       element_name=H, sigma=0,        epsilon=0,      sigma14=0,      epsilon14=0,    mass=0, free=3, charge=0.3682424148;
+        particle:       particle_type=H2,       element_name=H, sigma=0,        epsilon=0,      sigma14=0,      epsilon14=0,    mass=0, free=3, charge=0.368536001;
+        particle:       particle_type=O1,       element_name=O, sigma=0,        epsilon=0,      sigma14=0,      epsilon14=0,    mass=0, free=3, charge=-0.7367784158;