source: src/Fragmentation/KeySetsContainer.hpp@ 9758f7

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 9758f7 was 9758f7, checked in by Frederik Heber <heber@…>, 13 years ago

Removed C arrays in KeySetsContainer and MatrixContainer.

  • replaced by std::vector<>s.
  • transition is so far very minimal, external (range) counters are still present.
  • extracted allocation of memory into own block in MatrixContainer::parseMatrix().
  • Property mode set to 100644
File size: 837 bytes
RevLine 
[a9b86d]1/*
2 * KeySetsContainer.hpp
3 *
4 * Created on: Sep 15, 2011
5 * Author: heber
6 */
7
8#ifndef KEYSETSCONTAINER_HPP_
9#define KEYSETSCONTAINER_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16
17/** Contains the index set for each fragment.
18 *
19 */
20class KeySetsContainer {
21 public:
[9758f7]22 typedef std::vector<int> IntVector;
23 typedef std::vector<IntVector> ArrayOfIntVectors;
24 ArrayOfIntVectors KeySets;
25 IntVector AtomCounter;
[a9b86d]26 int FragmentCounter;
27 int Order;
[9758f7]28 IntVector FragmentsPerOrder;
29 ArrayOfIntVectors OrderSet;
[a9b86d]30
31 KeySetsContainer();
32 ~KeySetsContainer();
33
[9758f7]34 bool ParseKeySets(const std::string name, const std::vector<int> ACounter, const int FCounter);
[a9b86d]35 bool ParseManyBodyTerms();
36 bool Contains(const int GreaterSet, const int SmallerSet);
37};
38
39
40#endif /* KEYSETSCONTAINER_HPP_ */
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