Changeset d82961 for src/LinkedCell

Timestamp:

Jan 2, 2012, 1:00:04 PM (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:

5344e4

Parents:

02ce36

git-author:

Frederik Heber <heber@…> (11/18/11 08:50:26)

git-committer:

Frederik Heber <heber@…> (01/02/12 13:00:04)

Message:

Added implementation of linked cell model part using LinkedCell.

• setPartition() sets Partition trafo and defines array bounds Dimensions.
• addNode() and deleteNode() are working.
• getStep() returns the number of neighbor shells needed.
• getSize() returns array size for a given dimension.
• getIndexToVector() returns index to LinkedCell for a given position.
• checkArrayBounds() and applyBoundaryConditions() check and apply domain's boundary conditions.
• getNeighborhoodBounds() returns lower and upper bounds to get through all LinkedCell's and gather neighbors.
• each is unit tested.

Location:

src/LinkedCell

Files:

• LinkedCell_Model.cpp (added)
• LinkedCell_Model.hpp (added)
• LinkedCell_Model_inline.hpp (added)
• unittests/LinkedCell_ModelUnitTest.cpp (added)
• unittests/LinkedCell_ModelUnitTest.hpp (added)
• unittests/Makefile.am (modified) (2 diffs)

src/LinkedCell/unittests/Makefile.am

@@ -4 +4 @@
 LINKEDCELLTESTSSOURCES = \
         ../LinkedCell/LinkedCell.cpp \
+        ../LinkedCell/LinkedCell_Model.cpp \
         ../LinkedCell/unittests/LinkedCellUnitTest.cpp \
+        ../LinkedCell/unittests/LinkedCell_ModelUnitTest.cpp \
         ../LinkedCell/unittests/linkedcellUnitTest.cpp
 
 LINKEDCELLTESTSHEADERS = \
         ../LinkedCell/LinkedCell.hpp \
+        ../LinkedCell/LinkedCell_Model.hpp \
+        ../LinkedCell/PointCloudAdaptor.hpp \
         ../LinkedCell/unittests/LinkedCellUnitTest.hpp \
+        ../LinkedCell/unittests/LinkedCell_ModelUnitTest.hpp \
         ../LinkedCell/unittests/linkedcellUnitTest.hpp
 
 LINKEDCELLTESTS = \
   LinkedCellUnitTest \
+  LinkedCell_ModelUnitTest \
   linkedcellUnitTest
 
@@ -43 +49 @@
         $(top_builddir)/LinearAlgebra/src/LinearAlgebra/libLinearAlgebra.la
 
+LinkedCell_ModelUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+        ../LinkedCell/unittests/LinkedCell_ModelUnitTest.cpp \
+        ../LinkedCell/unittests/LinkedCell_ModelUnitTest.hpp \
+        ../LinkedCell/LinkedCell.cpp \
+        ../LinkedCell/LinkedCell_Model.cpp \
+        ../LinkedCell/LinkedCell.hpp \
+        ../LinkedCell/LinkedCell_Model.hpp \
+        ../LinkedCell/PointCloudAdaptor.hpp
+LinkedCell_ModelUnitTest_LDADD = $(LINKEDCELLLIBS)