source: src/periodentafel.hpp@ 85f35e

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 85f35e was 986ed3, checked in by Tillmann Crueger <crueger@…>, 15 years ago

COMPILE_SPEEDUP: Replaced all implicit inclusions of iostream with forwards
  • 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>
[68cb0f]13
[4eb4fe]14#include "unittests/periodentafelTest.hpp"
[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 *********/
[4eb4fe]29 friend class periodentafelTest;
[ead4e6]30 private:
31 typedef std::map<atomicNumber_t,element*> elementSet;
32 public:
33 typedef elementSet::iterator iterator;
34 typedef elementSet::const_iterator const_iterator;
35 typedef std::reverse_iterator<const_iterator> reverse_iterator;
[042f82]36 public:
[ead4e6]37
[042f82]38 char header1[MAXSTRINGSIZE]; //!< store first header line
39 char header2[MAXSTRINGSIZE]; //!< store second header line
[6ac7ee]40
[042f82]41 periodentafel();
42 ~periodentafel();
[6ac7ee]43
[ead4e6]44 iterator AddElement(element * const pointer);
[61745cc]45 size_t RemoveElement(element * const pointer);
46 size_t RemoveElement(atomicNumber_t);
[ead4e6]47 void CleanupPeriodtable();
[4eb4fe]48 element * const FindElement(atomicNumber_t) const;
49 element * const FindElement(const char * const shorthand) const;
50 element * const AskElement() const;
51 element * const EnterElement();
[ead4e6]52
53 const_iterator begin();
54 const_iterator end();
55 reverse_iterator rbegin();
56 reverse_iterator rend();
57 bool Output(std::ostream * const output) const;
58 bool Checkout(std::ostream * const output, const int * const checkliste) 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.