Changeset 045228 for src/Parser/TremoloParser_ElementKeys.cpp

Timestamp:

May 18, 2016, 10:03:03 PM (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_StructOpt_integration_tests, 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, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, 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:

740f9f

Parents:

87662aa

git-author:

Frederik Heber <heber@…> (03/17/16 14:21:52)

git-committer:

Frederik Heber <heber@…> (05/18/16 22:03:03)

Message:

TremoloParser's ElementKeys now registers types also with ParticleRegistry.

• ParserTremolo_ElementKeysUnitTest needed to purge World, WorldTime, and ParticleRegistry because they are instantiated in ElementKeys::setType() now.

File:

• src/Parser/TremoloParser_ElementKeys.cpp (modified) (3 diffs)

src/Parser/TremoloParser_ElementKeys.cpp

@@ -40 +40 @@
 #include <boost/tokenizer.hpp>
 #include <iostream>
+#include "CodePatterns/Assert.hpp"
 #include "CodePatterns/Log.hpp"
 
@@ -45 +46 @@
 #include "Element/periodentafel.hpp"
 #include "Parser/Exceptions.hpp"
+#include "Potentials/Particles/ParticleFactory.hpp"
 #include "World.hpp"
 
@@ -154 +156 @@
   } else {
     insert( make_pair(type,value) );
+    if (value != type) {
+      const periodentafel * periode = World::getInstance().getPeriode();
+      const element * elem = periode->FindElement(value);
+      ASSERT( elem != NULL,
+          "ElementKeys::setType() - could not find element "+value);
+      ParticleFactory::getInstance().createInstance(
+          type, elem->getAtomicNumber(), elem->getCharge()); 
+    }
     LOG(3, "DEBUG: Key " << type << " refers to element " << at(type) << ".");
   }