Ignore:
Timestamp:
Apr 15, 2013, 6:13:36 PM (12 years ago)
Author:
Frederik Heber <heber@…>
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)
Message:

Eigenvalue summation uses two sets: added and subtracted values.

File:
1 edited

Legend:

Unmodified
Added
Removed
  • src/Fragmentation/Summation/SetValues/Eigenvalues.hpp

    r5c867e reb32b6  
    3838  Eigenvalues(const samples_t &_samples)
    3939  {
    40     samples.insert(_samples.begin(), _samples.end());
     40    addedsamples.insert(_samples.begin(), _samples.end());
    4141  }
    4242
     
    5353   * @return ref to this instance
    5454   */
    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());
    5759    return *this;
    5860  }
     
    6365   * @return ref to this instance
    6466   */
    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//  }
    8072
    8173private:
     
    8375  typedef std::set<double> sorted_samples_t;
    8476  //!> internally we store a set of sorted samples
    85   sorted_samples_t samples;
     77  sorted_samples_t addedsamples;
     78  sorted_samples_t subtractedsamples;
    8679};
    8780
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