Changeset 22c4f57

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:

1dd419

Parents:

45f4f96

git-author:

Frederik Heber <heber@…> (07/27/12 12:37:16)

git-committer:

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

Message:

Added superposeOtherHistogram and implemented thereby operator+=() and operator-=().

• the logic so far is that the other histogram must not extend beyond the present one.

Location:

src/Fragmentation/Histogram

Files:

• Histogram.cpp (modified) (2 diffs)
• Histogram.hpp (modified) (1 diff)
• unittests/HistogramUnitTest.cpp (modified) (3 diffs)
• unittests/HistogramUnitTest.hpp (modified) (2 diffs)

src/Fragmentation/Histogram/Histogram.cpp

@@ -140 +140 @@
 }
 
+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)
+  for (Bins_t::const_iterator biniter = other.bins.begin();
+      biniter != enditer; /* we advance ourselves in loop */) {
+    const Bin_t &bin = *biniter;
+    ++biniter;
+    const Bin_t &nextbin = *biniter;
+
+    LOG(2, "DEBUG: Current bin is " << bin << ", next bin is " << nextbin << ".");
+    // 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
+    // its overlaps into and add this weight to the bin.
+    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.");
+    LOG(2, "DEBUG: bin range here is ["
+        << loweriter->first << ","  << upperiter->first << ").");
+
+    // Next, we create a vector of offsets
+    typedef std::vector< BinLowerEnd > offsets_t;
+    offsets_t offsets;
+    {
+      offsets.push_back(bin.first);
+      Bins_t::const_iterator iter = loweriter;
+      for (++iter; iter != upperiter; ++iter)
+        if (offsets.back() != iter->first)
+          offsets.push_back(iter->first);
+      if (offsets.back() != nextbin.first)
+        offsets.push_back(nextbin.first);
+      LOG(2, "DEBUG: Offsets are " << offsets << ".");
+    }
+
+    // then, we go through the offsets but the last one and add the respective area
+    {
+      offsets_t::const_iterator iter = offsets.begin();
+      offsets_t::const_iterator nextiter = ++offsets.begin();
+      for (; iter != --offsets.end(); ++iter, ++nextiter) {
+        const double length = *nextiter - *iter;
+        const double weight = bin.second * (length/binwidth);
+        Bins_t::iterator filliter = getLowerEndBin(*iter);
+        filliter->second += prefactor * weight;
+      }
+    }
+
+    {
+      std::stringstream output;
+      std::for_each( bins.begin(), bins.end(), PrintPair<Bin_t>(output));
+      LOG(2, "DEBUG: Bins are after summation " << output.str() << ".");
+    }
+  }
+}
+
 Histogram& Histogram::operator+=(const Histogram &other)
 {
+  superposeOtherHistogram(other, +1.);
   return *this;
 }
@@ -147 +212 @@
 Histogram& Histogram::operator-=(const Histogram &other)
 {
+  superposeOtherHistogram(other, -1.);
   return *this;
 }

src/Fragmentation/Histogram/Histogram.hpp

@@ -100 +100 @@
    */
   Bins_t::iterator getHigherEndBin(const double _value);
+ 
+  /** Helper function that contains all the logic of how to superpose two
+   * histograms.
+   *
+   * Is called by Histogram::operator+=() and Histogram::operator-=()
+   *
+   * @param other other histogram
+   * @param prefactor +1. is then addition, -1. is subtraction.
+   */
+  void superposeOtherHistogram(const Histogram &other, const double prefactor);
 
   /** Helper function to print BinLowerEnd and BinWeight to a string for every bin.

src/Fragmentation/Histogram/unittests/HistogramUnitTest.cpp

@@ -43 +43 @@
 #include "HistogramUnitTest.hpp"
 
+#include <cmath>
+#include <limits>
+
 #include <boost/assign.hpp>
+
+#include "CodePatterns/Assert.hpp"
 
 #ifdef HAVE_TESTRUNNER
@@ -59 +64 @@
 void HistogramTest::setUp()
 {
+  // failing asserts should be thrown
+  ASSERT_DO(Assert::Throw);
+
   histogram = NULL;
 }
@@ -194 +202 @@
 }
 
-/** UnitTest for operator+=(), operator-=()
- */
-void HistogramTest::operator_Test()
-{
-}
-
+/** UnitTest for superposeOtherHistogram()
+ */
+void HistogramTest::superposeOtherHistogram_Test()
+{
+  // create two histograms, one is larger
+  Histogram::samples_t sampled_values;
+  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);
+#ifndef NDEBUG
+  CPPUNIT_ASSERT_THROW ( otherhistogram += *histogram, Assert::AssertionFailure );
+#endif
+}
+
+/** UnitTest for operator+=()
+ */
+void HistogramTest::operatorPlusEqual_Test()
+{
+  // create non-empty histograms and sum them
+  Histogram::samples_t sampled_values;
+  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 );
+}
+
+/** UnitTest for operator-=()
+ */
+void HistogramTest::operatorMinusEqual_Test()
+{
+  // create non-empty histograms and sum them
+  Histogram::samples_t sampled_values;
+  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 );
+}
+

src/Fragmentation/Histogram/unittests/HistogramUnitTest.hpp

@@ -28 +28 @@
     CPPUNIT_TEST ( getHigherEndBin_Test );
     CPPUNIT_TEST ( isEmpty_Test );
-    CPPUNIT_TEST ( operator_Test );
     CPPUNIT_TEST ( areaTest );
+    CPPUNIT_TEST ( superposeOtherHistogram_Test );
+    CPPUNIT_TEST ( operatorPlusEqual_Test );
+    CPPUNIT_TEST ( operatorMinusEqual_Test );
     CPPUNIT_TEST_SUITE_END();
 
@@ -39 +41 @@
       void getHigherEndBin_Test();
       void isEmpty_Test();
-      void operator_Test();
       void areaTest();
+      void superposeOtherHistogram_Test();
+      void operatorPlusEqual_Test();
+      void operatorMinusEqual_Test();
 
 private: