Changeset c96423 for src/LinkedCell

Timestamp:

Feb 22, 2012, 11:29:22 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:

2a0271

Parents:

b49c5d

git-author:

Frederik Heber <heber@…> (01/30/12 08:21:23)

git-committer:

Frederik Heber <heber@…> (02/22/12 11:29:22)

Message:

BUGFIX: LinkedCell_Model should use ceil, not floor for calculating array size.

• we stumbled over it because floor(20./2.) = 9 where it should come out as 10.
• along the way: Converted some ASSERTs in LinkedCell_ModelUnitTest to ASSERT_EQUALs.

Location:

src/LinkedCell

Files:

• LinkedCell_Model.cpp (modified) (1 diff)
• unittests/LinkedCell_ModelUnitTest.cpp (modified) (7 diffs)

src/LinkedCell/LinkedCell_Model.cpp

@@ -240 +240 @@
             +toString(fabs(Dimensions.at(row,col)))+".");
       } else {
-        Dimensions.set(row,col, floor(Dimensions.at(row,col)));
+        Dimensions.set(row,col, ceil(Dimensions.at(row,col)));
       }
     }

src/LinkedCell/unittests/LinkedCell_ModelUnitTest.cpp

@@ -74 +74 @@
   for (size_t i=0;i<((size_t)floor(NUMBERCELLS));++i)
     VectorList.push_back(Vector((double)i*EDGELENGTH,(double)i*EDGELENGTH,(double)i*EDGELENGTH));
+  CPPUNIT_ASSERT_EQUAL( ((size_t)floor(NUMBERCELLS)), VectorList.size() );
   for (size_t i=0;i<VectorList.size();++i) {
     TesselPoint * Walker = new TesselPoint();
@@ -80 +81 @@
     NodeList.insert(Walker);
   }
+  CPPUNIT_ASSERT_EQUAL( VectorList.size(), NodeList.size() );
 }
 
@@ -197 +199 @@
     for (size_t i = 0; i<NDIM; ++i) {
       std::cout << (size_t)(length/EDGELENGTH) << " ==" << index[i] << std::endl;
-      CPPUNIT_ASSERT( (LinkedCell::LinkedCellArray::index)(length/EDGELENGTH) == index[i]);
+      CPPUNIT_ASSERT_EQUAL( (LinkedCell::LinkedCellArray::index)(length/EDGELENGTH), index[i]);
     }
   }
@@ -204 +206 @@
     LinkedCell::tripleIndex index = LC->getStep(length);
     for (size_t i = 0; i<NDIM; ++i)
-      CPPUNIT_ASSERT( (LinkedCell::LinkedCellArray::index)ceil(length/EDGELENGTH) == index[i]);
+      CPPUNIT_ASSERT_EQUAL( (LinkedCell::LinkedCellArray::index)ceil(length/EDGELENGTH), index[i]);
   }
 }
@@ -222 +224 @@
     const LinkedCell::tripleIndex index = LC->getIndexToVector(test);
     for (size_t i = 0; i<NDIM; ++i)
-      CPPUNIT_ASSERT( (size_t)floor(DOMAINLENGTH/EDGELENGTH/2.) == index[i]);
+      CPPUNIT_ASSERT_EQUAL( (LinkedCell::LinkedCellArray::index)floor(DOMAINLENGTH/EDGELENGTH/2.), index[i]);
   }
   {
@@ -228 +230 @@
     const LinkedCell::tripleIndex index = LC->getIndexToVector(test);
     for (size_t i = 0; i<NDIM; ++i)
-      CPPUNIT_ASSERT( (LinkedCell::LinkedCellArray::index)floor(DOMAINLENGTH/EDGELENGTH/(double)(i+2.)) == index[i]);
+      CPPUNIT_ASSERT_EQUAL( (LinkedCell::LinkedCellArray::index)floor(DOMAINLENGTH/EDGELENGTH/(double)(i+2.)), index[i]);
   }
 }
@@ -323 +325 @@
 
   // check that cache is emptied
-  CPPUNIT_ASSERT( LC->Changes->queue.size() == (size_t)0 );
+  CPPUNIT_ASSERT_EQUAL( LC->Changes->queue.size(), (size_t)0 );
 
   delete Walker;