Changeset 2a76b0 for src

Timestamp:

Aug 6, 2010, 12:33:59 PM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

e5c0a1

Parents:

7e3fc94

Message:

Added copy constructor and assignment operator to class element

Location:

src

Files:

• element.cpp (modified) (1 diff)
• element.hpp (modified) (3 diffs)

src/element.cpp

@@ -28 +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.

src/element.hpp

@@ -28 +28 @@
  */
 class element {
+  enum {strfield_length=7};
   public:
     double mass;    //!< mass in g/mol
@@ -33 +34 @@
     double VanDerWaalsRadius;  //!< can-der-Waals radius
     int Z;          //!< atomic number
-    char period[8];    //!< period: n quantum number
-    char group[8];    //!< group: l quantum number
-    char block[8];    //!< block: l quantum number
+    char period[strfield_length+1];    //!< period: n quantum number
+    char group[strfield_length+1];    //!< group: l quantum number
+    char block[strfield_length+1];    //!< block: l quantum number
     double Valence;   //!< number of valence electrons for this element
     int NoValenceOrbitals;  //!< number of valence orbitals, used for determining bond degree in molecule::CreateConnectmatrix()
@@ -42 +43 @@
 
     element();
+    element(const element&);
     ~element();
+
+    element &operator=(const element&);
 
     // accessor functions