Changeset eb32b6 for src/Fragmentation/Summation/SetValues

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.

• only on output do we take the set_difference and print the remainder.
• TESTFIX: Modified regression test Fragmentation/AnalyseFragmentResults.

Location:

src/Fragmentation/Summation/SetValues

Files:

• Eigenvalues.cpp (modified) (1 diff)
• Eigenvalues.hpp (modified) (4 diffs)

src/Fragmentation/Summation/SetValues/Eigenvalues.cpp

@@ -37 +37 @@
 #include "Eigenvalues.hpp"
 
+#include <algorithm>
 #include <iostream>
+#include <vector>
 
-void Eigenvalues::superposeOtherEigenvalues(const Eigenvalues &other, const double prefactor)
-{
-  for (sorted_samples_t::const_iterator otheriter = other.samples.begin();
-      otheriter != other.samples.end();
-      ++otheriter) {
-    sorted_samples_t::iterator iter = samples.find(*otheriter);
-    if (iter == samples.end())
-      samples.insert((*otheriter));
-    else
-      samples.erase(iter);
+//Eigenvalues& Eigenvalues::operator+=(const Eigenvalues &other) {
+//  {
+//    samples_t samples(other.addedsamples.begin(), other.addedsamples.end());
+//    samples_t::iterator it =
+//        std::set_difference(samples.begin(), samples.end(),
+//            other.subtractedsamples.begin(), other.subtractedsamples.end(),
+//            samples.begin());
+//    samples.resize(it-samples.begin());
+//    addedsamples.insert(samples.begin(), samples.end());
+//  }
+//  return *this;
+//}
+//
+Eigenvalues& Eigenvalues::operator-=(const Eigenvalues &other) {
+  {
+    samples_t samples(other.addedsamples.begin(), other.addedsamples.end());
+    samples_t::iterator it =
+        std::set_difference(samples.begin(), samples.end(),
+            other.subtractedsamples.begin(), other.subtractedsamples.end(),
+            samples.begin());
+    samples.resize(it-samples.begin());
+    subtractedsamples.insert(samples.begin(), samples.end());
   }
+  return *this;
 }
 
 std::ostream & operator<<(std::ostream &ost, const Eigenvalues &eigenvalues)
 {
-  for (Eigenvalues::sorted_samples_t::const_iterator iter = eigenvalues.samples.begin();
-      iter != eigenvalues.samples.end(); ++iter)
-    ost << "(" << *iter << ",1.) ";
+  // now subtract all eigenvalues stored in subtractedsamples from addedsamples
+  {
+    Eigenvalues::samples_t samples(eigenvalues.addedsamples.begin(), eigenvalues.addedsamples.end());
+    Eigenvalues::samples_t::iterator it =
+        std::set_difference(samples.begin(), samples.end(),
+            eigenvalues.subtractedsamples.begin(), eigenvalues.subtractedsamples.end(),
+            samples.begin());
+    samples.resize(it-samples.begin());
+
+    for (Eigenvalues::samples_t::const_iterator iter = samples.begin();
+        iter != samples.end(); ++iter)
+      ost << "(" << *iter << ",1.) ";
+  }
+//  {
+//    Eigenvalues::samples_t samples(eigenvalues.subtractedsamples.begin(), eigenvalues.subtractedsamples.end());
+//    Eigenvalues::samples_t::iterator it =
+//        std::set_difference(samples.begin(), samples.end(),
+//            eigenvalues.addedsamples.begin(), eigenvalues.addedsamples.end(),
+//            samples.begin());
+//    samples.resize(it-samples.begin());
+//
+//    for (Eigenvalues::samples_t::const_iterator iter = samples.begin();
+//        iter != samples.end(); ++iter)
+//      ost << "(" << *iter << ",1.5) ";
+//  }
   return ost;
 }

src/Fragmentation/Summation/SetValues/Eigenvalues.hpp

@@ -38 +38 @@
   Eigenvalues(const samples_t &_samples)
   {
-    samples.insert(_samples.begin(), _samples.end());
+    addedsamples.insert(_samples.begin(), _samples.end());
   }
 
@@ -53 +53 @@
    * @return ref to this instance
    */
-  Eigenvalues& operator+=(const Eigenvalues &other) {
-    superposeOtherEigenvalues(other, +1.);
+  Eigenvalues& operator+=(const Eigenvalues &other)
+  {
+    addedsamples.insert(other.addedsamples.begin(), other.addedsamples.end());
+    subtractedsamples.insert(other.subtractedsamples.begin(), other.subtractedsamples.end());
     return *this;
   }
@@ -63 +65 @@
    * @return ref to this instance
    */
-  Eigenvalues& operator-=(const Eigenvalues &other) {
-    superposeOtherEigenvalues(other, -1.);
-    return *this;
-  }
-
-private:
-  /** Helper function that contains all the logic of how to superpose two
-   * sets of eigenvalues.
-   *
-   * Is called by Eigenvalues::operator+=() and Eigenvalues::operator-=()
-   *
-   * @param other other Eigenvalues
-   * @param prefactor +1. is then addition, -1. is subtraction.
-   */
-  void superposeOtherEigenvalues(const Eigenvalues &other, const double prefactor);
+  Eigenvalues& operator-=(const Eigenvalues &other);
+//  {
+//    subtractedsamples.insert(other.addedsamples.begin(), other.addedsamples.end());
+//    return *this;
+//  }
 
 private:
@@ -83 +75 @@
   typedef std::set<double> sorted_samples_t;
   //!> internally we store a set of sorted samples
-  sorted_samples_t samples;
+  sorted_samples_t addedsamples;
+  sorted_samples_t subtractedsamples;
 };