source: src/periodentafel.hpp@ edb93c

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 edb93c was cd4ccc, checked in by Frederik Heber <heber@…>, 15 years ago

definitions for class element and verbose moved to their own header files and reducing contents of helpers.hpp

  • Property mode set to 100755
File size: 1.1 KB
Line 
1#ifndef PERIODENTAFEL_HPP_
2#define PERIODENTAFEL_HPP_
3
4using namespace std;
5
6// include config.h
7#ifdef HAVE_CONFIG_H
8#include <config.h>
9#endif
10
11#include <iostream>
12
13#include "defs.hpp"
14#include "element.hpp"
15
16// ====================================== class definitions =========================
17
18
19/** Periodentafel is a list of all elements sorted by their atomic number.
20 */
21class periodentafel {
22 public:
23 element *start; //!< start of element list
24 element *end; //!< end of element list
25 char header1[MAXSTRINGSIZE]; //!< store first header line
26 char header2[MAXSTRINGSIZE]; //!< store second header line
27
28 periodentafel();
29 ~periodentafel();
30
31 bool AddElement(element *pointer);
32 bool RemoveElement(element *pointer);
33 bool CleanupPeriodtable();
34 element * FindElement(int Z);
35 element * FindElement(const char *shorthand) const;
36 element * AskElement();
37 bool Output(ofstream *output) const;
38 bool Checkout(ofstream *output, const int *checkliste) const;
39 bool LoadPeriodentafel(const char *path);
40 bool StorePeriodentafel(const char *path) const;
41
42 private:
43};
44
45
46#endif /*PERIODENTAFEL_HPP_*/
Note: See TracBrowser for help on using the repository browser.