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 745a85 was ead4e6, checked in by Tillmann Crueger <crueger@…>, 15 years ago |
Made the periodentafel use STL-containers instead of custom llists
|
-
Property mode
set to
100755
|
File size:
1.8 KB
|
Rev | Line | |
---|
[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 |
|
---|
| 20 | class element;
|
---|
| 21 |
|
---|
| 22 | /********************************************** declarations *******************************/
|
---|
[6ac7ee] | 23 |
|
---|
[68cb0f] | 24 |
|
---|
| 25 | /** Periodentafel is a list of all elements sorted by their atomic number.
|
---|
| 26 | */
|
---|
| 27 | class 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_*/
|
---|
Note:
See
TracBrowser
for help on using the repository browser.