Changeset cf6530 for src/LinkedCell

Timestamp:

Jan 2, 2012, 1:34:41 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:

e776dc

Parents:

a5b2b6b

git-author:

Frederik Heber <heber@…> (12/20/11 10:40:23)

git-committer:

Frederik Heber <heber@…> (01/02/12 13:34:41)

Message:

Implemented LinkedCell_Model::moveNode_internal().

• updated unit test as well.

Location:

src/LinkedCell

Files:

• LinkedCell_Model.cpp (modified) (1 diff)
• unittests/LinkedCell_ModelUnitTest.cpp (modified) (1 diff)

src/LinkedCell/LinkedCell_Model.cpp

@@ -343 +343 @@
 void LinkedCell::LinkedCell_Model::moveNode_internal(const TesselPoint *Walker)
 {
-  ASSERT(0, "LinkedCell_Model::moveNode() - not implemented yet.");
+  MapPointToCell::iterator iter = CellLookup.find(Walker);
+  ASSERT(iter != CellLookup.end(),
+      "LinkedCell_Model::deleteNode() - Walker not present in cell stored under CellLookup.");
+  if (iter != CellLookup.end()) {
+    tripleIndex index = getIndexToVector(Walker->getPosition());
+    if (index != iter->second->getIndices()) {
+      // remove in old cell
+      iter->second->deletePoint(Walker);
+      // add to new cell
+      N(index)->addPoint(Walker);
+      // update lookup
+      iter->second = N(index);
+    }
+  }
 }
 

src/LinkedCell/unittests/LinkedCell_ModelUnitTest.cpp

@@ -233 +233 @@
 
   // check addNode
-  LC->addNode(Walker);
-  CPPUNIT_ASSERT_EQUAL( NodeList.size()+1, LC->CellLookup.size());
-  LinkedCell::tripleIndex index1 = LC->getIndexToVector(Walker->getPosition());
-  const LinkedCell::tripleIndex &index2 = LC->CellLookup[Walker]->getIndices();
-  CPPUNIT_ASSERT(index1 == index2);
+  {
+    LC->addNode(Walker);
+    CPPUNIT_ASSERT_EQUAL( NodeList.size()+1, LC->CellLookup.size());
+    LinkedCell::tripleIndex index1 = LC->getIndexToVector(Walker->getPosition());
+    const LinkedCell::tripleIndex &index2 = LC->CellLookup[Walker]->getIndices();
+    CPPUNIT_ASSERT(index1 == index2);
+  }
 
   // check moveNode
-#ifndef NDEBUG
-  std::cout << "The following assertion is intended and is not a failure of the code." << std::endl;
-  CPPUNIT_ASSERT_THROW( LC->moveNode(Walker), Assert::AssertionFailure );
-#endif
+  {
+    LinkedCell::tripleIndex index1 = LC->getIndexToVector(Walker->getPosition());
+    const LinkedCell::tripleIndex &index2 = LC->CellLookup[Walker]->getIndices();
+    Walker->setPosition(Vector(0.,0.,0.));
+    LinkedCell::tripleIndex newindex1 = LC->getIndexToVector(Walker->getPosition());
+    CPPUNIT_ASSERT( index1 != newindex1);
+    // we have to call moveNode ourselves, as we have just added TesselPoints, not via World
+    LC->moveNode(Walker);
+    const LinkedCell::tripleIndex &newindex2 = LC->CellLookup[Walker]->getIndices();
+    CPPUNIT_ASSERT( index2 != newindex2);
+  }
 
   // check deleteNode
-  LC->deleteNode(Walker);
-  CPPUNIT_ASSERT_EQUAL( NodeList.size(), LC->CellLookup.size());
+  {
+    LC->deleteNode(Walker);
+    CPPUNIT_ASSERT_EQUAL( NodeList.size(), LC->CellLookup.size());
+  }
 
   delete Walker;