source: src/atom_bondedparticleinfo.hpp@ a2bdbe

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 a2bdbe was 9d83b6, checked in by Frederik Heber <heber@…>, 15 years ago

BondedParticleInfo now has vector<BondList>

  • vector<BondList> ListOfBonds is private, getter for (non-)const access.
  • Access everywhere to ListOfBonds replaced by respective getter.
  • Access is as of now always to time step zero.
  • greatest impact is on molecule... files, and ListOfBondsUnitTest.
  • Property mode set to 100644
File size: 2.1 KB
Line 
1/*
2 * atom_bondedparticleinfo.hpp
3 *
4 * Created on: Oct 19, 2009
5 * Author: heber
6 */
7
8#ifndef ATOM_BONDEDPARTICLEINFO_HPP_
9#define ATOM_BONDEDPARTICLEINFO_HPP_
10
11
12using namespace std;
13
14/*********************************************** includes ***********************************/
15
16// include config.h
17#ifdef HAVE_CONFIG_H
18#include <config.h>
19#endif
20
21#include <list>
22
23/****************************************** forward declarations *****************************/
24
25class bond;
26class BondedParticle;
27
28#define BondList list<bond *>
29
30/********************************************** declarations *******************************/
31
32class BondedParticleInfo {
33 friend class BondedParticle;
34public:
35 unsigned char AdaptiveOrder; //!< current present bond order at site (0 means "not set")
36 bool MaxOrder; //!< whether this atom as a root in fragmentation still creates more fragments on higher orders or not
37
38 BondedParticleInfo();
39 virtual ~BondedParticleInfo();
40
41 /** Const accessor to ListOfBonds of WorldTime::CurrentTime.
42 *
43 * @return ListOfBonds[WorldTime::CurrentTime]
44 */
45 const BondList& getListOfBonds() const;
46 /** Accessor to ListOfBonds of WorldTime::CurrentTime.
47 *
48 * Note, new empty BondList is returned if array entry at upper boundary is
49 * accessed. Beyond std will issue exception due to out-of-range access.
50 *
51 * @return ListOfBonds[WorldTime::CurrentTime]
52 */
53 BondList& getListOfBonds();
54
55 /** Const Accessor ListOfBonds of any present time step.
56 *
57 * @param _step time step to access
58 * @return ListOfBonds[_step].
59 */
60 const BondList& getListOfBondsAtStep(unsigned int _step) const;
61 /** Accessor ListOfBonds of any present time step.
62 *
63 * Note, new empty BondList is returned if array entry at upper boundary is
64 * accessed. Beyond std will issue exception due to out-of-range access.
65 *
66 * @param _step time step to access
67 * @return ListOfBonds[_step].
68 */
69 BondList& getListOfBondsAtStep(unsigned int _step);
70
71private:
72 std::vector<BondList> ListOfBonds; //!< list of all bonds
73
74};
75
76
77#endif /* ATOM_BONDEDPARTICLEINFO_HPP_ */
Note: See TracBrowser for help on using the repository browser.