- Timestamp:
- Mar 5, 2014, 7:47:43 PM (11 years ago)
- 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:
- 5a2d98
- Parents:
- cb32aa
- git-author:
- Frederik Heber <heber@…> (03/05/14 19:46:05)
- git-committer:
- Frederik Heber <heber@…> (03/05/14 19:47:43)
- Location:
- src/Actions
- Files:
-
- 2 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp
rcb32aa rafbbfeb 82 82 World::getInstance().selectAllAtoms(AtomsByMoleculeSelection()); 83 83 std::vector<atom *> atoms = World::getInstance().getSelectedAtoms(); 84 ASSERT(!atoms.empty(), 85 "AnalysisDipoleAngularCorrelationAction::performCall() - " 86 +toString(DipoleFormula)+" selects no atoms."); 84 if (atoms.empty()) { 85 ELOG(2, "Formula "+toString(DipoleFormula)+" selects no atoms."); 86 return Action::failure; 87 } 87 88 range<size_t> timesteps = getMaximumTrajectoryBounds(atoms); 88 89 ASSERT(params.timestepzero.get() < timesteps.first, -
src/Actions/WorldAction/CenterOnEdgeAction.cpp
rcb32aa rafbbfeb 79 79 80 80 // get maximum and minimum 81 ASSERT(AllAtoms.size() > 0, "For CenteronEdge atoms must be present."); 81 if (AllAtoms.empty()) { 82 ELOG(2, "For WorldCenterOnEdgeAction atoms must be present."); 83 return Action::failure; 84 } 82 85 std::vector<atom *>::iterator AtomRunner = AllAtoms.begin(); 83 86 Min = (*AtomRunner)->getPosition();
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