Changeset 5e6534

Timestamp:

Mar 30, 2012, 8:22:24 AM (13 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:

8e1f901

Parents:

d927ab

git-author:

Frederik Heber <heber@…> (02/21/12 15:45:02)

git-committer:

Frederik Heber <heber@…> (03/30/12 08:22:24)

Message:

Refactored transform_iterator out of class molecule as AtomIdSet.

• also added unit test.

Location:

src

Files:

• AtomIdSet.cpp (added)
• AtomIdSet.hpp (added)
• Makefile.am (modified) (2 diffs)
• unittests/AtomIdSetUnitTest.cpp (added)
• unittests/AtomIdSetUnitTest.hpp (added)
• unittests/Makefile.am (modified) (4 diffs)

src/Makefile.am

@@ -154 +154 @@
   ${THERMOSTATSOURCE} \
   ${TESSELATIONSOURCE} \
+  AtomIdSet.cpp \
   Box.cpp \
   Box_BoundaryConditions.cpp \
@@ -175 +176 @@
   ${THERMOSTATHEADER} \
   ${TESSELATIONHEADER} \
+  AtomIdSet.hpp \
   Box.hpp \
   Box_BoundaryConditions.hpp \

src/unittests/Makefile.am

@@ -28 +28 @@
 
 GENERALTESTS = \
+  AtomIdSetUnitTest \
   BoxUnitTest \
   Box_BoundaryConditionsTest \
@@ -81 +82 @@
         ${UIELEMENTSMENUTESTSSOURCES} \
         stubs/ObserverStub.cpp \
+        AtomIdSetUnitTest.cpp \
   BoxUnitTest.cpp \
         Box_BoundaryConditionsUnitTest.cpp \
@@ -103 +105 @@
         ${UIELEMENTSMENUTESTSHEADERS} \
         stubs/ObserverStub.hpp \
+        AtomIdSetUnitTest.hpp \
   BoxUnitTest.hpp \
         Box_BoundaryConditionsUnitTest.hpp \
@@ -120 +123 @@
         ../libMolecuilderHelpers.la \
         $(top_builddir)/LinearAlgebra/src/LinearAlgebra/libLinearAlgebra.la
+
+AtomIdSetUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+        AtomIdSetUnitTest.cpp \
+        AtomIdSetUnitTest.hpp
+AtomIdSetUnitTest_LDADD =  $(ALLLIBS)
 
 Box_BoundaryConditionsTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \