Changeset 291ad9 for src/Fragmentation

Timestamp:

Sep 14, 2016, 6:43:53 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

703369

Parents:

82034f1

git-author:

Frederik Heber <heber@…> (09/10/16 20:10:31)

git-committer:

Frederik Heber <heber@…> (09/14/16 18:43:53)

Message:

Added operator+=() to FragmentForces and unit test.

• FIX: operator==() was not working properly.

Location:

src/Fragmentation/Summation/SetValues

Files:

• FragmentForces.cpp (modified) (2 diffs)
• FragmentForces.hpp (modified) (1 diff)
• unittests/FragmentForcesUnitTest.cpp (added)
• unittests/FragmentForcesUnitTest.hpp (added)
• unittests/Makefile.am (modified) (4 diffs)

src/Fragmentation/Summation/SetValues/FragmentForces.cpp

@@ -52 +52 @@
   forces_t::const_iterator otheriter = other.begin();
   for (; iter != end(); ++iter, ++otheriter) {
-    if( iter->size() == otheriter->size())
+    if( iter->size() != otheriter->size())
       return false;
     force_t::const_iterator forceiter = iter->begin();
@@ -62 +62 @@
   }
   return true;
+}
+
+void FragmentForces::operator+=(const FragmentForces& other)
+{
+  ASSERT( size() == other.size(),
+      "FragmentForces::operator+=() - unequal number of force vectors.");
+  forces_t::iterator iter = begin();
+  forces_t::const_iterator otheriter = other.begin();
+  for (; iter != end(); ++iter, ++otheriter) {
+    ASSERT( iter->size() == otheriter->size(),
+        "FragmentForces::operator+=() - force vectors having unequal number of components.");
+    force_t::iterator forceiter = iter->begin();
+    force_t::const_iterator otherforceiter = otheriter->begin();
+    for (; forceiter != iter->end(); ++forceiter, ++otherforceiter) {
+      *forceiter += *otherforceiter;
+    }
+  }
 }
 

src/Fragmentation/Summation/SetValues/FragmentForces.hpp

@@ -47 +47 @@
   }
 
+  void operator+=(const FragmentForces& other);
+
 private:
   friend class boost::serialization::access;

src/Fragmentation/Summation/SetValues/unittests/Makefile.am

@@ -4 +4 @@
 FRAGMENTATIONSETVALUESTESTSSOURCES = \
         ../Fragmentation/Summation/SetValues/unittests/EigenvaluesUnitTest.cpp \
+        ../Fragmentation/Summation/SetValues/unittests/FragmentForcesUnitTest.cpp \
         ../Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.cpp \
         ../Fragmentation/Summation/SetValues/unittests/HistogramUnitTest.cpp \
@@ -12 +13 @@
 FRAGMENTATIONSETVALUESTESTSHEADERS = \
         ../Fragmentation/Summation/SetValues/unittests/EigenvaluesUnitTest.hpp \
+        ../Fragmentation/Summation/SetValues/unittests/FragmentForcesUnitTest.hpp \
         ../Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.hpp \
         ../Fragmentation/Summation/SetValues/unittests/HistogramUnitTest.hpp \
@@ -20 +22 @@
 FRAGMENTATIONSETVALUESTESTS = \
         EigenvaluesUnitTest \
+        FragmentForcesUnitTest \
         FragmentUnitTest \
         HistogramUnitTest \
@@ -41 +44 @@
         ../Fragmentation/Summation/SetValues/unittests/EigenvaluesUnitTest.hpp
 EigenvaluesUnitTest_LDADD = \
+        ${FRAGMENTATIONSETVALUESLIBS} \
+        $(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS)
+
+FragmentForcesUnitTest_SOURCES = \
+        ../Fragmentation/Summation/SetValues/unittests/FragmentForcesUnitTest.cpp \
+        ../Fragmentation/Summation/SetValues/unittests/FragmentForcesUnitTest.hpp
+FragmentForcesUnitTest_LDADD = \
         ${FRAGMENTATIONSETVALUESLIBS} \
         $(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS)