Changeset 83f176 for src/element.hpp

Timestamp:

Aug 19, 2010, 3:23:37 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, Candidate_v1.7.0, 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:

2a7457

Parents:

1ee380f

git-author:

Frederik Heber <heber@…> (08/17/10 17:21:25)

git-committer:

Frederik Heber <heber@…> (08/19/10 15:23:37)

Message:

Made all member variables of class element private, added accessor functions and periodentafel is friend.

File:

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

src/element.hpp

@@ -22 +22 @@
 #include "types.hpp"
 
+class periodentafel;
+
 /********************************************** declarations *******************************/
 
@@ -28 +30 @@
  */
 class element {
+  friend class periodentafel;
   public:
+    element();
+    element(const element&);
+    ~element();
+
+    element &operator=(const element&);
+
+    // accessor functions
+    atomicNumber_t getNumber() const;
+    double getMass() const;
+    double getCovalentRadius() const;
+    double getVanDerWaalsRadius() const;
+    int getAtomicNumber() const;
+    double getValence() const;
+    int getNoValenceOrbitals() const;
+    double getHBondDistance(const int i) const;
+    double getHBondAngle(const int i) const;
+
+    std::string &getSymbol();
+    const std::string &getSymbol() const;
+    void setSymbol(const std::string &temp);
+
+    std::string &getName();
+    const std::string &getName() const;
+    void setName(const std::string &temp);
+
+    //> print element entries to screen
+    bool Output(std::ostream * const out) const;
+    bool Checkout(std::ostream * const out, const int No, const int NoOfAtoms) const;
+
+  private:
     double mass;    //!< mass in g/mol
     double CovalentRadius;  //!< covalent radius
@@ -41 +74 @@
     double HBondAngle[NDIM];     //!< typical angle for one, two, three bonded hydrogen (in degrees)
 
-    element();
-    element(const element&);
-    ~element();
-
-    element &operator=(const element&);
-
-    // accessor functions
-    atomicNumber_t getNumber() const;
-    std::string &getSymbol();
-    const std::string &getSymbol() const;
-    std::string &getName();
-    const std::string &getName() const;
-
-    //> print element entries to screen
-    bool Output(std::ostream * const out) const;
-    bool Checkout(std::ostream * const out, const int No, const int NoOfAtoms) const;
-
-  private:
-    std::string name;  //!< atom name, i.e. "Hydrogren"
+    std::string name;  //!< atom name, i.e. "Hydrogen"
     std::string symbol; //!< short form of the atom, i.e. "H"
 };