Changeset fe0ddf for src/Atom

Timestamp:

Jul 28, 2015, 2:03:59 PM (9 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:

143263

Parents:

f54524

git-author:

Frederik Heber <heber@…> (07/19/15 20:58:57)

git-committer:

Frederik Heber <heber@…> (07/28/15 14:03:59)

Message:

FIX: atom_atominfo lacked some notifies or had them wrong.

• ElementChanged only when element actually changes it not helpful (QtElementList has then no chance of detecting new atoms with default element of hydrogen).
• TrajectoryChanged was signalled only when current timestep was added or removed, rather we signal always and assert that we do not remove or append the current time step.

File:

• src/Atom/atom_atominfo.cpp (modified) (3 diffs)

src/Atom/atom_atominfo.cpp

@@ -91 +91 @@
 void AtomInfo::AppendTrajectoryStep(const unsigned int _step)
 {
-  if (WorldTime::getTime() == _step)
-    NOTIFY(TrajectoryChanged);
+  ASSERT (WorldTime::getTime() != _step,
+      "AtomInfo::AppendTrajectoryStep() - cannot append current time step.");
+  NOTIFY(TrajectoryChanged);
   AtomicPosition.insert( std::make_pair(_step, zeroVec) );
   AtomicVelocity.insert( std::make_pair(_step, zeroVec) );
@@ -104 +105 @@
 void AtomInfo::removeTrajectoryStep(const unsigned int _step)
 {
-  if (WorldTime::getTime() == _step)
-    NOTIFY(TrajectoryChanged);
+  ASSERT (WorldTime::getTime() != _step,
+      "AtomInfo::removeTrajectoryStep() - cannot remove current time step.");
+  NOTIFY(TrajectoryChanged);
   AtomicPosition.erase(_step);
   AtomicVelocity.erase(_step);
@@ -200 +202 @@
 void AtomInfo::setType(const element* _type)
 {
-  if (_type->getAtomicNumber() != AtomicElement) {
-    OBSERVE;
-    NOTIFY(AtomObservable::ElementChanged);
-    AtomicElement = _type->getAtomicNumber();
-  }
+  OBSERVE;
+  NOTIFY(AtomObservable::ElementChanged);
+  AtomicElement = _type->getAtomicNumber();
 }