Changeset b5c53d for src/element.cpp

Timestamp:

Aug 9, 2010, 6:33:29 PM (15 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:

353e82

Parents:

458447 (diff), e588312 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'StructureRefactoring' into stable

Conflicts:

src/Actions/AtomAction/AddAction.cpp
src/Actions/AtomAction/ChangeElementAction.cpp
src/Parser/XyzParser.cpp
src/analysis_correlation.cpp
src/atom.cpp
src/config.cpp
src/molecule.cpp

• AtomInfo::element were privatized in stable and element::symbol, ::name in StructureRefactoring (overlapped in various lines).

File:

• src/element.cpp (modified) (3 diffs)

src/element.cpp

@@ -23 +23 @@
   VanDerWaalsRadius(0),
         Z(-1),
-        previous(NULL),
-        next(NULL),
-        sort(NULL),
         Valence(0),
         NoValenceOrbitals(0)
@@ -31 +28 @@
 };
 
+element::element(const element &src) :
+  mass(src.mass),
+  CovalentRadius(src.CovalentRadius),
+  VanDerWaalsRadius(src.VanDerWaalsRadius),
+  Z(src.Z),
+  Valence(src.Valence),
+  NoValenceOrbitals(src.NoValenceOrbitals),
+  name(src.name),
+  symbol(src.symbol)
+{
+  strncpy(period,src.period,strfield_length+1);
+  strncpy(group,src.group,strfield_length+1);
+  strncpy(block,src.block,strfield_length+1);
+}
+
 /** Destructor of class element.
  */
 element::~element() {};
+
+element &element::operator=(const element &src){
+  if(this!=&src){
+    mass=src.mass;
+    CovalentRadius=src.CovalentRadius;
+    VanDerWaalsRadius=src.VanDerWaalsRadius;
+    Z=src.Z;
+    Valence=src.Valence;
+    NoValenceOrbitals=src.NoValenceOrbitals;
+    name=src.name;
+    symbol=src.symbol;
+    strncpy(period,src.period,strfield_length+1);
+    strncpy(group,src.group,strfield_length+1);
+    strncpy(block,src.block,strfield_length+1);
+  }
+  return *this;
+}
 
 /** Prints element data to \a *out.
@@ -66 +95 @@
 }
 
-string element::getSymbol() const{
-  return string(symbol);
+string &element::getSymbol(){
+  return symbol;
 }
 
-std::string element::getName() const{
-  return string(name);
+const string &element::getSymbol() const{
+  return symbol;
+}
+
+std::string &element::getName(){
+  return name;
+}
+
+const std::string &element::getName() const{
+  return name;
 }