source: src/periodentafel.hpp@ 47812b

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 47812b was 064178, checked in by Frederik Heber <heber@…>, 14 years ago

Added color database to periodentafel.
  • Property mode set to 100755
File size: 2.2 KB
Line 
1#ifndef PERIODENTAFEL_HPP_
2#define PERIODENTAFEL_HPP_
3
4/*********************************************** includes ***********************************/
5
6// include config.h
7#ifdef HAVE_CONFIG_H
8#include <config.h>
9#endif
10
11#include <iosfwd>
12#include <map>
13#include <string>
14
15#include "unittests/PeriodentafelUnitTest.hpp"
16#include "Helpers/defs.hpp"
17#include "types.hpp"
18
19/****************************************** forward declarations *****************************/
20
21class element;
22
23/********************************************** declarations *******************************/
24
25
26/** Periodentafel is a list of all elements sorted by their atomic number.
27 */
28class periodentafel {
29 /******* Types *********/
30 friend class periodentafelTest;
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;
37 public:
38
39 char header1[MAXSTRINGSIZE]; //!< store first header line
40 char header2[MAXSTRINGSIZE]; //!< store second header line
41
42 periodentafel();
43 ~periodentafel();
44
45 iterator AddElement(element * pointer);
46 size_t RemoveElement(const element * pointer);
47 size_t RemoveElement(atomicNumber_t);
48 void CleanupPeriodtable();
49 const element * FindElement(atomicNumber_t) const;
50 const element * FindElement(const std::string &shorthand) const;
51 const element * AskElement() const;
52 const element * EnterElement();
53
54 const_iterator begin() const;
55 const_iterator end() const;
56 reverse_iterator rbegin() const;
57 reverse_iterator rend() const;
58 bool Output(std::ostream * const output) const;
59 bool LoadPeriodentafel(const char * const path);
60 bool StorePeriodentafel(const char * const path) const;
61
62 private:
63
64 bool LoadColorDatabase(istream &input);
65 bool LoadElementsDatabase(std::istream &input);
66 bool LoadElectronegativityDatabase(std::istream &input);
67 bool LoadValenceDatabase(std::istream &input);
68 bool LoadOrbitalsDatabase(std::istream &input);
69 bool LoadHBondAngleDatabase(std::istream &input);
70 bool LoadHBondLengthsDatabase(std::istream &input);
71
72 elementSet elements;
73};
74
75
76#endif /*PERIODENTAFEL_HPP_*/
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