source: src/periodentafel.hpp@ ba9f5b

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 ba9f5b was 61745cc, checked in by Frederik Heber <heber@…>, 15 years ago

BUGFIX: LoadPeriodentafel() did not close files and elements have to be replaced in-place.

  • LoadPeriodentafel() - input file was never closed or cleared.
  • LoadPeriodentafel() - new element in case of presence of same-Z, deleted the old one and installed a new one. However, atoms::type knows nothing about this change! Has to be done in-place.
  • LoadPeriodentafel() - insertion is now tested with ASSERT
  • periodentafel::RemoveElement() now return number of removed elements (good for ASSERT checks)
  • Property mode set to 100755
File size: 2.1 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 <iostream>
12#include <map>
13#include <iterator>
14
15#include "unittests/periodentafelTest.hpp"
16#include "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 * const pointer);
46 size_t RemoveElement(element * const pointer);
47 size_t RemoveElement(atomicNumber_t);
48 void CleanupPeriodtable();
49 element * const FindElement(atomicNumber_t) const;
50 element * const FindElement(const char * const shorthand) const;
51 element * const AskElement() const;
52 element * const EnterElement();
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;
59 bool Checkout(std::ostream * const output, const int * const checkliste) const;
60 bool LoadPeriodentafel(const char * const path);
61 bool StorePeriodentafel(const char * const path) const;
62
63 private:
64
65 bool LoadElementsDatabase(std::istream *input);
66 bool LoadValenceDatabase(std::istream *input);
67 bool LoadOrbitalsDatabase(std::istream *input);
68 bool LoadHBondAngleDatabase(std::istream *input);
69 bool LoadHBondLengthsDatabase(std::istream *input);
70
71 elementSet elements;
72};
73
74
75#endif /*PERIODENTAFEL_HPP_*/
Note: See TracBrowser for help on using the repository browser.