Changeset d66cb7 for src/LinkedCell

Timestamp:

Feb 22, 2012, 11:28:41 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:

c52e08

Parents:

dd067a

git-author:

Frederik Heber <heber@…> (01/02/12 19:04:42)

git-committer:

Frederik Heber <heber@…> (02/22/12 11:28:41)

Message:

Replaced Conditions_t by BoundaryConditions::BCContainer in class Box.

Location:

src/LinkedCell

Files:

• LinkedCell_Model.cpp (modified) (5 diffs)
• unittests/Makefile.am (modified) (1 diff)
• unittests/stubs/ObserverBoxStub.cpp (modified) (2 diffs)

src/LinkedCell/LinkedCell_Model.cpp

@@ -425 +425 @@
   for (size_t i=0;i<NDIM;++i) {
     switch (domain.getConditions()[i]) {
-    case Box::Wrap:
+    case BoundaryConditions::Wrap:
       if ((index[i] < 0) || (index[i] >= getSize(i)))
         index[i] = (index[i] % getSize(i));
       break;
-    case Box::Bounce:
+    case BoundaryConditions::Bounce:
       if (index[i] < 0)
         index[i] = 0;
@@ -435 +435 @@
         index[i] = getSize(i)-1;
       break;
-    case Box::Ignore:
+    case BoundaryConditions::Ignore:
       if (index[i] < 0)
         index[i] = 0;
@@ -470 +470 @@
         "LinkedCell_Model::getNeighborhoodBounds() - index "+toString(index)+" out of upper bounds.");
     switch (domain.getConditions()[i]) {
-      case Box::Wrap:
+      case BoundaryConditions::Wrap:
         if ((index[i] - step[i]) < 0)
           neighbors.first[i] = getSize(i) + (index[i] - step[i]);
@@ -479 +479 @@
         neighbors.second[i] = 2*step[i]+1;
         break;
-      case Box::Bounce:
+      case BoundaryConditions::Bounce:
         neighbors.second[i] = 2*step[i]+1;
         if (index[i] - step[i] >= 0) {
@@ -491 +491 @@
         }
         break;
-      case Box::Ignore:
+      case BoundaryConditions::Ignore:
         if (index[i] - step[i] < 0)
           neighbors.first[i] = 0;

src/LinkedCell/unittests/Makefile.am

@@ -58 +58 @@
         ../LinkedCell/unittests/stubs/TesselPointStub.cpp \
         ../LinkedCell/unittests/stubs/WorldStub.cpp \
-        ../LinkedCell/PointCloudAdaptor.hpp
+        ../LinkedCell/PointCloudAdaptor.hpp \
+        ../Box_BoundaryConditions.cpp \
+        ../Box_BoundaryConditions.hpp
 LinkedCell_ControllerUnitTest_LDADD = \
         ../libMolecuilderLinkedCell.la \

src/LinkedCell/unittests/stubs/ObserverBoxStub.cpp

@@ -38 +38 @@
   OurChannel->addChannel(Box::MatrixChanged);
   *Minv = M->invert();
-
-  conditions.resize(3);
-  conditions[0] = conditions[1] = conditions[2] = Wrap;
 }
 
@@ -59 +56 @@
 }
 
-const Box::Conditions_t Box::getConditions() const
+const BoundaryConditions::Conditions_t Box::getConditions() const
 {
-  return conditions;
+  return conditions.get();
 }