Changeset eb32b6 for src/Fragmentation/Summation/SetValues/Eigenvalues.hpp
- Timestamp:
- Apr 15, 2013, 6:13:36 PM (12 years ago)
- Branches:
- 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
- Children:
- 1b5a40
- Parents:
- 5c867e
- git-author:
- Frederik Heber <heber@…> (03/11/13 21:56:29)
- git-committer:
- Frederik Heber <heber@…> (04/15/13 18:13:36)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
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src/Fragmentation/Summation/SetValues/Eigenvalues.hpp
r5c867e reb32b6 38 38 Eigenvalues(const samples_t &_samples) 39 39 { 40 samples.insert(_samples.begin(), _samples.end());40 addedsamples.insert(_samples.begin(), _samples.end()); 41 41 } 42 42 … … 53 53 * @return ref to this instance 54 54 */ 55 Eigenvalues& operator+=(const Eigenvalues &other) { 56 superposeOtherEigenvalues(other, +1.); 55 Eigenvalues& operator+=(const Eigenvalues &other) 56 { 57 addedsamples.insert(other.addedsamples.begin(), other.addedsamples.end()); 58 subtractedsamples.insert(other.subtractedsamples.begin(), other.subtractedsamples.end()); 57 59 return *this; 58 60 } … … 63 65 * @return ref to this instance 64 66 */ 65 Eigenvalues& operator-=(const Eigenvalues &other) { 66 superposeOtherEigenvalues(other, -1.); 67 return *this; 68 } 69 70 private: 71 /** Helper function that contains all the logic of how to superpose two 72 * sets of eigenvalues. 73 * 74 * Is called by Eigenvalues::operator+=() and Eigenvalues::operator-=() 75 * 76 * @param other other Eigenvalues 77 * @param prefactor +1. is then addition, -1. is subtraction. 78 */ 79 void superposeOtherEigenvalues(const Eigenvalues &other, const double prefactor); 67 Eigenvalues& operator-=(const Eigenvalues &other); 68 // { 69 // subtractedsamples.insert(other.addedsamples.begin(), other.addedsamples.end()); 70 // return *this; 71 // } 80 72 81 73 private: … … 83 75 typedef std::set<double> sorted_samples_t; 84 76 //!> internally we store a set of sorted samples 85 sorted_samples_t samples; 77 sorted_samples_t addedsamples; 78 sorted_samples_t subtractedsamples; 86 79 }; 87 80
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