source: src/periodentafel.hpp@ c83b98

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 c83b98 was 389cc8, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Used the formual class instead of single variables inside molecule
  • Property mode set to 100755
File size: 2.1 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
[986ed3]11#include <iosfwd>
[ead4e6]12#include <map>
[f308e6]13#include <string>
[68cb0f]14
[4eb4fe]15#include "unittests/periodentafelTest.hpp"
[cd4ccc]16#include "defs.hpp"
[ead4e6]17#include "types.hpp"
[68cb0f]18
[f66195]19/****************************************** forward declarations *****************************/
20
21class element;
22
23/********************************************** declarations *******************************/
[6ac7ee]24
[68cb0f]25
26/** Periodentafel is a list of all elements sorted by their atomic number.
27 */
28class periodentafel {
[ead4e6]29 /******* Types *********/
[4eb4fe]30 friend class periodentafelTest;
[ead4e6]31 private:
32 typedef std::map<atomicNumber_t,element*> elementSet;
33 public:
34 typedef elementSet::iterator iterator;
35 typedef elementSet::const_iterator const_iterator;
36 typedef std::reverse_iterator<const_iterator> reverse_iterator;
[042f82]37 public:
[ead4e6]38
[042f82]39 char header1[MAXSTRINGSIZE]; //!< store first header line
40 char header2[MAXSTRINGSIZE]; //!< store second header line
[6ac7ee]41
[042f82]42 periodentafel();
43 ~periodentafel();
[6ac7ee]44
[ead4e6]45 iterator AddElement(element * const pointer);
[61745cc]46 size_t RemoveElement(element * const pointer);
47 size_t RemoveElement(atomicNumber_t);
[ead4e6]48 void CleanupPeriodtable();
[4eb4fe]49 element * const FindElement(atomicNumber_t) const;
[f308e6]50 element * const FindElement(const std::string &shorthand) const;
[4eb4fe]51 element * const AskElement() const;
52 element * const EnterElement();
[ead4e6]53
54 const_iterator begin();
55 const_iterator end();
56 reverse_iterator rbegin();
57 reverse_iterator rend();
58 bool Output(std::ostream * const output) const;
[fb73b8]59 bool LoadPeriodentafel(const char * const path);
60 bool StorePeriodentafel(const char * const path) const;
[6ac7ee]61
[042f82]62 private:
[4eb4fe]63
64 bool LoadElementsDatabase(std::istream *input);
65 bool LoadValenceDatabase(std::istream *input);
66 bool LoadOrbitalsDatabase(std::istream *input);
67 bool LoadHBondAngleDatabase(std::istream *input);
68 bool LoadHBondLengthsDatabase(std::istream *input);
69
[ead4e6]70 elementSet elements;
[68cb0f]71};
72
73
74#endif /*PERIODENTAFEL_HPP_*/
Note: See TracBrowser for help on using the repository browser.