source: src/periodentafel.hpp@ d79639

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
Last change on this file since d79639 was ead4e6, checked in by Tillmann Crueger <crueger@…>, 16 years ago

Made the periodentafel use STL-containers instead of custom llists
  • Property mode set to 100755
File size: 1.8 KB
RevLine 
[68cb0f]1#ifndef PERIODENTAFEL_HPP_
2#define PERIODENTAFEL_HPP_
3
[f66195]4/*********************************************** includes ***********************************/
5
[68cb0f]6// include config.h
7#ifdef HAVE_CONFIG_H
8#include <config.h>
9#endif
10
[cd4ccc]11#include <iostream>
[ead4e6]12#include <map>
13#include <iterator>
[68cb0f]14
[cd4ccc]15#include "defs.hpp"
[ead4e6]16#include "types.hpp"
[68cb0f]17
[f66195]18/****************************************** forward declarations *****************************/
19
20class element;
21
22/********************************************** declarations *******************************/
[6ac7ee]23
[68cb0f]24
25/** Periodentafel is a list of all elements sorted by their atomic number.
26 */
27class periodentafel {
[ead4e6]28 /******* Types *********/
29 private:
30 typedef std::map<atomicNumber_t,element*> elementSet;
31 public:
32 typedef elementSet::iterator iterator;
33 typedef elementSet::const_iterator const_iterator;
34 typedef std::reverse_iterator<const_iterator> reverse_iterator;
[042f82]35 public:
[ead4e6]36
[042f82]37 char header1[MAXSTRINGSIZE]; //!< store first header line
38 char header2[MAXSTRINGSIZE]; //!< store second header line
[6ac7ee]39
[042f82]40 periodentafel();
41 ~periodentafel();
[6ac7ee]42
[ead4e6]43 iterator AddElement(element * const pointer);
44 void RemoveElement(element * const pointer);
45 void CleanupPeriodtable();
46 const element *FindElement(atomicNumber_t) const;
47 const element *FindElement(const char * const shorthand) const;
48 const element *AskElement() const;
49 const element *EnterElement();
50
51 const_iterator begin();
52 const_iterator end();
53 reverse_iterator rbegin();
54 reverse_iterator rend();
55 bool Output(std::ostream * const output) const;
56 bool Checkout(std::ostream * const output, const int * const checkliste) const;
[fb73b8]57 bool LoadPeriodentafel(const char * const path);
58 bool StorePeriodentafel(const char * const path) const;
[6ac7ee]59
[042f82]60 private:
[ead4e6]61 elementSet elements;
[68cb0f]62};
63
64
65#endif /*PERIODENTAFEL_HPP_*/
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