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
Last change
on this file since 5f612ee was ead4e6, checked in by Tillmann Crueger <crueger@…>, 15 years ago |
Made the periodentafel use STL-containers instead of custom llists
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-
Property mode
set to
100755
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File size:
1.8 KB
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1 | #ifndef PERIODENTAFEL_HPP_
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2 | #define PERIODENTAFEL_HPP_
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3 |
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4 | /*********************************************** includes ***********************************/
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5 |
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6 | // include config.h
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7 | #ifdef HAVE_CONFIG_H
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8 | #include <config.h>
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9 | #endif
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10 |
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11 | #include <iostream>
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12 | #include <map>
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13 | #include <iterator>
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14 |
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15 | #include "defs.hpp"
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16 | #include "types.hpp"
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17 |
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18 | /****************************************** forward declarations *****************************/
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19 |
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20 | class element;
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21 |
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22 | /********************************************** declarations *******************************/
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23 |
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24 |
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25 | /** Periodentafel is a list of all elements sorted by their atomic number.
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26 | */
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27 | class periodentafel {
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28 | /******* Types *********/
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29 | private:
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30 | typedef std::map<atomicNumber_t,element*> elementSet;
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31 | public:
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32 | typedef elementSet::iterator iterator;
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33 | typedef elementSet::const_iterator const_iterator;
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34 | typedef std::reverse_iterator<const_iterator> reverse_iterator;
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35 | public:
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36 |
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37 | char header1[MAXSTRINGSIZE]; //!< store first header line
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38 | char header2[MAXSTRINGSIZE]; //!< store second header line
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39 |
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40 | periodentafel();
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41 | ~periodentafel();
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42 |
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43 | iterator AddElement(element * const pointer);
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44 | void RemoveElement(element * const pointer);
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45 | void CleanupPeriodtable();
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46 | const element *FindElement(atomicNumber_t) const;
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47 | const element *FindElement(const char * const shorthand) const;
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48 | const element *AskElement() const;
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49 | const element *EnterElement();
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50 |
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51 | const_iterator begin();
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52 | const_iterator end();
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53 | reverse_iterator rbegin();
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54 | reverse_iterator rend();
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55 | bool Output(std::ostream * const output) const;
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56 | bool Checkout(std::ostream * const output, const int * const checkliste) const;
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57 | bool LoadPeriodentafel(const char * const path);
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58 | bool StorePeriodentafel(const char * const path) const;
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59 |
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60 | private:
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61 | elementSet elements;
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62 | };
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63 |
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64 |
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65 | #endif /*PERIODENTAFEL_HPP_*/
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