Changeset d66cb7 for src/Box.cpp

Timestamp:

Feb 22, 2012, 11:28:41 AM (14 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.

File:

• src/Box.cpp (modified) (9 diffs)

src/Box.cpp ¶

@@ -57 +57 @@
   M->setIdentity();
   Minv->setIdentity();
-  conditions.resize(3);
-  conditions[0] = conditions[1] = conditions[2] = Wrap;
 }
 
@@ -97 +95 @@
   ASSERT(M->determinant()!=0,"Matrix in Box construction was not invertible");
   *Minv = M->invert();
-  conditions.resize(3);
-  conditions[0] = conditions[1] = conditions[2] = Wrap;
 }
 
@@ -140 +136 @@
 
     switch(conditions[i]){
-    case Wrap:
+    case BoundaryConditions::Wrap:
       helper.at(i)=fmod(helper.at(i),1);
       helper.at(i)+=(helper.at(i)>=0)?0:1;
       break;
-    case Bounce:
+    case BoundaryConditions::Bounce:
       {
         // there probably is a better way to handle this...
@@ -153 +149 @@
       }
       break;
-    case Ignore:
+    case BoundaryConditions::Ignore:
       break;
     default:
@@ -171 +167 @@
   for(int i=0;i<NDIM;i++)
     result = result &&
-              ((conditions[i] == Ignore) ||
+              ((conditions[i] == BoundaryConditions::Ignore) ||
                ((tester[i] >= -MYEPSILON) &&
                ((tester[i] - 1.) < MYEPSILON)));
@@ -198 +194 @@
   index.clear();
   for(int i=0;i<NDIM;++i){
-    if(conditions[i]==Ignore){
+    if(conditions[i]==BoundaryConditions::Ignore){
       mask[i]=translater[i];
       continue;
@@ -220 +216 @@
     for(int i=0;i<dims;++i){
       switch(conditions[coords[i]]){
-        case Wrap:
+        case BoundaryConditions::Wrap:
           helper[coords[i]] = index[i]+translater[coords[i]];
           break;
-        case Bounce:
+        case BoundaryConditions::Bounce:
           {
             // Bouncing the coordinate x produces the series:
@@ -241 +237 @@
           }
           break;
-        case Ignore:
+        case BoundaryConditions::Ignore:
           ASSERT(0,"Ignored coordinate handled in generation loop");
           break;
@@ -308 +304 @@
 }
 
-const Box::Conditions_t Box::getConditions() const
-{
-  return conditions;
-}
-
-void Box::setCondition(int i,Box::BoundaryCondition_t condition)
+const BoundaryConditions::Conditions_t Box::getConditions() const
+{
+  return conditions.get();
+}
+
+void Box::setCondition(size_t i, const BoundaryConditions::BoundaryCondition_t condition)
 {
   OBSERVE;
   NOTIFY(BoundaryConditionsChanged);
-  conditions[i]=condition;
+  conditions.set(i, condition);
 }