Changeset e4048f

Timestamp:

Nov 8, 2012, 1:13:52 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:

e11e23

Parents:

1dd419

git-author:

Frederik Heber <heber@…> (07/27/12 14:11:48)

git-committer:

Frederik Heber <heber@…> (11/08/12 13:13:52)

Message:

Added Histogram::extendMissingBins() to generalize superpositions.

• extended unit tests on Histogram::operator..=() to also test superposition of both larger and smaller histograms.
• unit test function superposeOtherHistogram_Test() now checks whether the correct amount of bins have been added instead of thrown AssertFailure.
• removed asserts in superposeOtherHistogram().

Location:

src/Fragmentation/Histogram

Files:

• Histogram.cpp (modified) (3 diffs)
• Histogram.hpp (modified) (1 diff)
• unittests/HistogramUnitTest.cpp (modified) (3 diffs)

src/Fragmentation/Histogram/Histogram.cpp

@@ -140 +140 @@
 }
 
+void Histogram::extendMissingBins(const BinLowerEnd LowerEnd, const BinLowerEnd NextLowerEnd)
+{
+  Bins_t::const_iterator loweriter = getLowerEndBin(LowerEnd);
+  Bins_t::const_iterator upperiter = getHigherEndBin(NextLowerEnd);
+  if (loweriter == bins.end()) {
+    // we need bins beneath our first, add them
+    for(BinLowerEnd offset = getLowerEnd(LowerEnd);
+        offset < getLowerEnd(NextLowerEnd);
+        offset += binwidth)
+      bins.insert( std::make_pair (offset, 0. ) );
+    LOG(2, "DEBUG: Bins after adding empties before start are " << printBins() << ".");
+    loweriter = getLowerEndBin(LowerEnd);
+    ASSERT( loweriter != bins.end(),
+        "Histogram::extendMissingBins() - still no lower bound after adding empties.");
+  }
+  if (upperiter == bins.end()) {
+    // we need bins after our last, add them
+    for(BinLowerEnd offset = getLowerEnd(LowerEnd);
+        offset <= getLowerEnd(NextLowerEnd)+binwidth;
+        offset += binwidth)
+      bins.insert( std::make_pair (offset, 0. ) );
+    LOG(2, "DEBUG: Bins after adding empties after end are " << printBins() << ".");
+    upperiter = getHigherEndBin(NextLowerEnd);
+    ASSERT( upperiter != bins.end(),
+        "Histogram::extendMissingBins() - still no upper bound after adding empties.");
+  }
+}
+
 void Histogram::superposeOtherHistogram(const Histogram &other, const double prefactor)
 {
-  // check that other histogram lays within this one
-  ASSERT( getLowerEndBin(other.bins.begin()->first) != bins.end(),
-      "Histogram::superposeOtherHistogram() - other histogram's bins start sooner.");
-  ASSERT( getHigherEndBin((--other.bins.end())->first) != bins.end(),
-      "Histogram::superposeOtherHistogram() - other histogram's bins end later.");
   // go through each of the other histogram's bins
   Bins_t::const_iterator enditer = --other.bins.end(); // (except internal last one)
@@ -156 +179 @@
 
     LOG(2, "DEBUG: Current bin is " << bin << ", next bin is " << nextbin << ".");
+
+    // Check first whether start or end actually fit into our histogram, if not extend.
+    extendMissingBins(bin.first, nextbin.first);
+
     // The bin will in general not fit into one bin in this histogram, but overlap.
     // Hence, we determine the contribution of the bin to each bin in this histogram
@@ -161 +188 @@
     Bins_t::const_iterator loweriter = getLowerEndBin(bin.first);
     Bins_t::const_iterator upperiter = getHigherEndBin(nextbin.first);
-    ASSERT( loweriter != bins.end(),
-        "Histogram::superposeOtherHistogram() - lower end is invalid.");
-    ASSERT( upperiter != bins.end(),
-        "Histogram::superposeOtherHistogram() - higher end is invalid.");
+
     ASSERT( loweriter->first < upperiter->first,
         "Histogram::superposeOtherHistogram() - the bin range is invalid.");

src/Fragmentation/Histogram/Histogram.hpp

@@ -118 +118 @@
   void superposeOtherHistogram(const Histogram &other, const double prefactor);
 
+  /** Helper function to add missing bins in superposition operation.
+   *
+   *  We add here enough bins, initialized to weight zero such that the bin
+   *  of [LowerEnd, NextLowerEnd) fully fits. Does nothing if the bins are
+   *  already present.
+   *
+   * @param LowerEnd lowerend of the other bin (to superpose)
+   * @param NextLowerEnd lower end of bin (to superpose) next adjacent to other
+   */
+  void extendMissingBins(const BinLowerEnd LowerEnd, const BinLowerEnd NextLowerEnd);
+
   /** Helper function to print BinLowerEnd and BinWeight to a string for every bin.
    *

src/Fragmentation/Histogram/unittests/HistogramUnitTest.cpp

@@ -234 +234 @@
   more_values += 1.75,2.5,3.;
   Histogram otherhistogram(more_values, 3);
-#ifndef NDEBUG
-  CPPUNIT_ASSERT_THROW ( otherhistogram += *histogram, Assert::AssertionFailure );
-#endif
+
+  // check that size increases
+  CPPUNIT_ASSERT_EQUAL( (size_t)3+1, otherhistogram.bins.size() );
+  otherhistogram += *histogram;
+  const size_t number = (size_t)((
+      otherhistogram.getLowerEnd(4.+histogram->binwidth)
+      + otherhistogram.binwidth
+      - otherhistogram.getLowerEnd(1.))/otherhistogram.binwidth)+1;
+  CPPUNIT_ASSERT_EQUAL( number, otherhistogram.bins.size() );
 }
 
@@ -247 +253 @@
   sampled_values += 1.,2.,3.,4.;
   histogram = new Histogram(sampled_values, 4);
-  Histogram::samples_t more_values;
-  more_values += 1.75,2.5,3.;
-  Histogram otherhistogram(more_values, 3);
-  const double sums = histogram->area() + otherhistogram.area();
-
-  // check that sum is now sum of both
-  *histogram += otherhistogram;
-  CPPUNIT_ASSERT( fabs(sums - histogram->area()) < std::numeric_limits<double>::epsilon()*1e+1 );
+
+  // add upon larger
+  {
+    Histogram::samples_t more_values;
+    more_values += 0.5, 1.25, 2.5,3., 4.2;
+    Histogram otherhistogram(more_values, 5);
+    const double areas = histogram->area() + otherhistogram.area();
+
+    // check that sum is now sum of both
+    otherhistogram += *histogram;
+//    CPPUNIT_ASSERT_EQUAL( areas, otherhistogram.area() );
+    CPPUNIT_ASSERT( fabs(areas - otherhistogram.area()) < std::numeric_limits<double>::epsilon()*1e+1 );
+  }
+
+  // add upon smaller
+  {
+    Histogram::samples_t more_values;
+    more_values += 1.75,2.5,3.;
+    Histogram otherhistogram(more_values, 3);
+    const double areas = histogram->area() + otherhistogram.area();
+
+    // check that sum is now sum of both
+    otherhistogram += *histogram;
+//    CPPUNIT_ASSERT_EQUAL( areas, otherhistogram.area() );
+    CPPUNIT_ASSERT( fabs(areas - otherhistogram.area()) < std::numeric_limits<double>::epsilon()*1e+1 );
+  }
 }
 
@@ -265 +289 @@
   sampled_values += 1.,2.,3.,4.;
   histogram = new Histogram(sampled_values, 4);
-  Histogram::samples_t more_values;
-  more_values += 1.75,2.5,3.;
-  Histogram otherhistogram(more_values, 3);
-  const double difference = histogram->area() - otherhistogram.area();
-
-  // check that sum is now difference of both
-  *histogram -= otherhistogram;
-  CPPUNIT_ASSERT( fabs(difference - histogram->area()) < std::numeric_limits<double>::epsilon()*1e+1 );
-}
-
+
+  // subtract smaller
+  {
+    Histogram::samples_t more_values;
+    more_values += 1.75,2.5,3.;
+    Histogram otherhistogram(more_values, 3);
+    const double difference = otherhistogram.area() - histogram->area();
+
+    // check that sum is now difference of both
+    otherhistogram -= *histogram;
+//    CPPUNIT_ASSERT_EQUAL( difference, otherhistogram.area() );
+    CPPUNIT_ASSERT( fabs(difference - otherhistogram.area()) < std::numeric_limits<double>::epsilon()*1e+1 );
+  }
+
+  // subtract larger
+  {
+    Histogram::samples_t more_values;
+    more_values += 0.5, 1.25, 2.5,3., 4.2;
+    Histogram otherhistogram(more_values, 5);
+    const double difference = otherhistogram.area() - histogram->area();
+
+    // check that sum is now difference of both
+    otherhistogram -= *histogram;
+//    CPPUNIT_ASSERT_EQUAL( difference, otherhistogram.area() );
+    CPPUNIT_ASSERT( fabs(difference - otherhistogram.area()) < std::numeric_limits<double>::epsilon()*1e+1 );
+  }
+}
+