Changeset ead4e6 for src/periodentafel.hpp

Timestamp:

Mar 12, 2010, 1:16:01 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:

745a85

Parents:

c3dbe0

Message:

Made the periodentafel use STL-containers instead of custom llists

File:

• src/periodentafel.hpp (modified) (4 diffs)

src/periodentafel.hpp

@@ -1 +1 @@
 #ifndef PERIODENTAFEL_HPP_
 #define PERIODENTAFEL_HPP_
-
-using namespace std;
 
 /*********************************************** includes ***********************************/
@@ -12 +10 @@
 
 #include <iostream>
+#include <map>
+#include <iterator>
 
 #include "defs.hpp"
+#include "types.hpp"
 
 /****************************************** forward declarations *****************************/
@@ -25 +26 @@
  */
 class periodentafel {
+  /******* Types *********/
+  private:
+    typedef std::map<atomicNumber_t,element*> elementSet;
   public:
-    element *start; //!< start of element list
-    element *end;   //!< end of element list
+    typedef elementSet::iterator iterator;
+    typedef elementSet::const_iterator const_iterator;
+    typedef std::reverse_iterator<const_iterator> reverse_iterator;
+  public:
+
     char header1[MAXSTRINGSIZE]; //!< store first header line
     char header2[MAXSTRINGSIZE]; //!< store second header line
@@ -34 +41 @@
   ~periodentafel();
 
-  bool AddElement(element * const pointer);
-  bool RemoveElement(element * const pointer);
-  bool CleanupPeriodtable();
-  element * const FindElement(const int Z) const;
-  element * const FindElement(const char * const shorthand) const;
-  element * const AskElement() const;
-  element * const EnterElement();
-  bool Output(ofstream * const output) const;
-  bool Checkout(ofstream * const output, const int * const checkliste) const;
+  iterator AddElement(element * const pointer);
+  void RemoveElement(element * const pointer);
+  void CleanupPeriodtable();
+  const element *FindElement(atomicNumber_t) const;
+  const element *FindElement(const char * const shorthand) const;
+  const element *AskElement() const;
+  const element *EnterElement();
+
+  const_iterator begin();
+  const_iterator end();
+  reverse_iterator rbegin();
+  reverse_iterator rend();
+  bool Output(std::ostream * const output) const;
+  bool Checkout(std::ostream * const output, const int * const checkliste) const;
   bool LoadPeriodentafel(const char * const path);
   bool StorePeriodentafel(const char * const path) const;
 
   private:
+    elementSet elements;
 };