Changeset 7b6b21f

Timestamp:

Dec 3, 2012, 9:50:02 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:

77b350

Parents:

8387e0

git-author:

Frederik Heber <heber@…> (11/30/12 10:12:28)

git-committer:

Frederik Heber <heber@…> (12/03/12 09:50:02)

Message:

Added HomologyGraph that contains combined information on edges and nodes.

• this class represents a specific homologous molecular fragment.
• added unit test on comparator and assignment.

Location:

src/Fragmentation

Files:

• Homology/HomologyGraph.cpp (added)
• Homology/HomologyGraph.hpp (added)
• Homology/unittests/HomologyGraphUnitTest.cpp (added)
• Homology/unittests/HomologyGraphUnitTest.hpp (added)
• Homology/unittests/Makefile.am (modified) (2 diffs)
• Makefile.am (modified) (2 diffs)

src/Fragmentation/Homology/unittests/Makefile.am

@@ -5 +5 @@
         ../Fragmentation/Homology/unittests/FragmentEdgeUnitTest.cpp \
         ../Fragmentation/Homology/unittests/FragmentNodeUnitTest.cpp \
-        ../Fragmentation/Homology/unittests/HomologyContainerUnitTest.cpp
+        ../Fragmentation/Homology/unittests/HomologyContainerUnitTest.cpp \
+        ../Fragmentation/Homology/unittests/HomologyGraphUnitTest.cpp
 
 FRAGMENTATIONHOMOLOGYTESTSHEADERS = \
         ../Fragmentation/Homology/unittests/FragmentEdgeUnitTest.hpp \
         ../Fragmentation/Homology/unittests/FragmentNodeUnitTest.hpp \
-        ../Fragmentation/Homology/unittests/HomologyContainerUnitTest.hpp
+        ../Fragmentation/Homology/unittests/HomologyContainerUnitTest.hpp \
+        ../Fragmentation/Homology/unittests/HomologyGraphUnitTest.hpp
 
 FRAGMENTATIONHOMOLOGYTESTS = \
         FragmentEdgeUnitTest \
         FragmentNodeUnitTest \
-  HomologyContainerUnitTest
+  HomologyContainerUnitTest \
+  HomologyGraphUnitTest
 
 TESTS += $(FRAGMENTATIONHOMOLOGYTESTS)
@@ -45 +48 @@
         $(BOOST_LIB)
 
+HomologyGraphUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+        ../Fragmentation/Homology/unittests/HomologyGraphUnitTest.cpp \
+        ../Fragmentation/Homology/unittests/HomologyGraphUnitTest.hpp
+HomologyGraphUnitTest_LDADD = ${FRAGMENTATIONHOMOLOGYLIBS}
 
 #AUTOMAKE_OPTIONS = parallel-tests

src/Fragmentation/Makefile.am

@@ -8 +8 @@
         Fragmentation/Homology/FragmentNode.cpp \
         Fragmentation/Homology/HomologyContainer.cpp \
+        Fragmentation/Homology/HomologyGraph.cpp \
         Fragmentation/AdaptivityMap.cpp \
         Fragmentation/BondsPerShortestPath.cpp \
@@ -30 +31 @@
         Fragmentation/Homology/FragmentNode.hpp \
         Fragmentation/Homology/HomologyContainer.hpp \
+        Fragmentation/Homology/HomologyGraph.hpp \
         Fragmentation/AdaptivityMap.hpp \
         Fragmentation/AtomMask.hpp \