Changeset 843590 for src/Atom

Timestamp:

May 18, 2016, 10:02:57 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_ParticleName_to_Atom, 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, PdbParser_setsAtomName, 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:

4f42c9

Parents:

1ab6fc

git-author:

Frederik Heber <heber@…> (03/08/16 17:24:13)

git-committer:

Frederik Heber <heber@…> (05/18/16 22:02:57)

Message:

Adding particlename member variable to Atom(Info).

Location:

src/Atom

Files:

• atom_atominfo.cpp (modified) (1 diff)
• atom_atominfo.hpp (modified) (2 diffs)

src/Atom/atom_atominfo.cpp

@@ -132 +132 @@
 {
   return AtomicElement;
+}
+
+const std::string &AtomInfo::getParticleName() const
+{
+  return particlename;
+}
+
+void AtomInfo::setParticleName(const std::string & _name)
+{
+  particlename = _name;
 }
 

src/Atom/atom_atominfo.hpp

@@ -91 +91 @@
    */
   atomicNumber_t getElementNo() const;
+
+  /** Getter for the name of Particle this atom is associated with.
+   *
+   * \return name of Particle to use in lookup in ParticleRegistry
+   */
+  const std::string &getParticleName() const;
+
+  /** Setter for the Particle name this atom is associated with.
+   *
+   * \param _name new name of atom's Particle
+   */
+  void setParticleName(const std::string & _name);
 
   /** Setter for AtomicElement.
@@ -318 +330 @@
   bool FixedIon;    //!< whether this nuclei is influenced by force integration or not
   double charge;    //!< charge of this nuclei
+  std::string particlename; //!< name of associated Particle
 };