Changeset 063fab for src/Fragmentation

Timestamp:

Oct 29, 2012, 9:10:02 AM (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:

2df580

Parents:

146c26d

git-author:

Frederik Heber <heber@…> (07/03/12 16:32:53)

git-committer:

Frederik Heber <heber@…> (10/29/12 09:10:02)

Message:

Added SortedVector and use in IndexSetContainer.

• the SortedVector is meant if access is frequent and insert is seldom, i.e. basically the set is given to the cstor and little change is made afterwards.
• SortedVector<T>::Comparator is specific internal functor; this way the functor can be used outside in SubsetMap for its internal map with IndexSet_ptr as keys.
• IndexSetContainer has member typedef ptr to shared_ptr.
• added unit test.

Location:

src/Fragmentation/Summation

Files:

• IndexSetContainer.hpp (added)
• Makefile.am (modified) (1 diff)
• SortedVector.hpp (added)
• unittests/IndexSetContainerUnitTest.cpp (added)
• unittests/IndexSetContainerUnitTest.hpp (added)
• unittests/Makefile.am (modified) (2 diffs)

src/Fragmentation/Summation/Makefile.am

@@ -14 +14 @@
 
 FRAGMENTATIONSUMMATIONHEADER = \
-        IndexSet.hpp
+        IndexSet.hpp \
+        IndexSetContainer.hpp \
+        SortedVector.hpp
 
 

src/Fragmentation/Summation/unittests/Makefile.am

@@ -8 +8 @@
 
 FRAGMENTATIONSUMMATIONTESTSSOURCES = \
-        ../Fragmentation/unittests/IndexSetUnitTest.cpp
+        ../Fragmentation/unittests/IndexSetUnitTest.cpp \
+        ../Fragmentation/unittests/IndexSetContainerUnitTest.cpp
 
 FRAGMENTATIONSUMMATIONTESTSHEADERS = \
-        ../Fragmentation/unittests/IndexSetUnitTest.hpp
+        ../Fragmentation/unittests/IndexSetUnitTest.hpp \
+        ../Fragmentation/unittests/IndexSetContainerUnitTest.cpp
 
 FRAGMENTATIONSUMMATIONTESTS = \
-  IndexSetUnitTest
+  IndexSetUnitTest \
+  IndexSetContainerUnitTest
 
 TESTS += $(FRAGMENTATIONSUMMATIONTESTS)
@@ -31 +34 @@
 IndexSetUnitTest_LDADD = ${FRAGMENTATIONSUMMATIONLIBS}
 
+IndexSetContainerUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+        unittests/IndexSetContainerUnitTest.cpp \
+        unittests/IndexSetContainerUnitTest.hpp \
+        IndexSet.cpp \
+        IndexSet.hpp \
+        IndexSetContainer.hpp \
+        SortedVector.hpp
+IndexSetContainerUnitTest_LDADD = ${FRAGMENTATIONSUMMATIONLIBS}