Changeset d74077 for src/linkedcell.cpp

Timestamp:

Jul 31, 2010, 3:23:10 PM (15 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, Candidate_v1.7.0, 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:

8f4df1

Parents:

5fbaeb

Message:

Member variable Vector and element of class atom are now private.

• renamed to AtomicPosition
• created interface class VectorInterface with alle functions from class Vector as virtual ones
• implemented in AtomInfo
• everywhere direct access to AtomicPosition has been replaced by get/setPosition() and others
• for element get/setType() have been present already, direct access has been replaced by calling of these.
• class TesselPoint now derives from AtomInfo and ParticleInfo
• tesselation.cpp split up
  • new files for the classes: BoundaryLineSet, BoundaryPointSet, BoundaryPolygonSet, BoundaryTriangleSet, CandidateForTesselation, PointCloud, TesselPoint
  • all defines are in BoundaryMaps.hpp

File:

• src/linkedcell.cpp (modified) (8 diffs)

src/linkedcell.cpp

@@ -56 +56 @@
   Walker = set->GetPoint();
   for (int i=0;i<NDIM;i++) {
-    max[i] = Walker->node->at(i);
-    min[i] = Walker->node->at(i);
+    max[i] = Walker->at(i);
+    min[i] = Walker->at(i);
   }
   set->GoToFirst();
@@ -63 +63 @@
     Walker = set->GetPoint();
     for (int i=0;i<NDIM;i++) {
-      if (max[i] < Walker->node->at(i))
-        max[i] = Walker->node->at(i);
-      if (min[i] > Walker->node->at(i))
-        min[i] = Walker->node->at(i);
+      if (max[i] < Walker->at(i))
+        max[i] = Walker->at(i);
+      if (min[i] > Walker->at(i))
+        min[i] = Walker->at(i);
     }
     set->GoToNext();
@@ -96 +96 @@
     Walker = set->GetPoint();
     for (int i=0;i<NDIM;i++) {
-      n[i] = static_cast<int>(floor((Walker->node->at(i) - min[i])/RADIUS));
+      n[i] = static_cast<int>(floor((Walker->at(i) - min[i])/RADIUS));
     }
     index = n[0] * N[1] * N[2] + n[1] * N[2] + n[2];
@@ -130 +130 @@
   LinkedNodes::iterator Runner = set->begin();
   for (int i=0;i<NDIM;i++) {
-    max[i] = (*Runner)->node->at(i);
-    min[i] = (*Runner)->node->at(i);
+    max[i] = (*Runner)->at(i);
+    min[i] = (*Runner)->at(i);
   }
   for (LinkedNodes::iterator Runner = set->begin(); Runner != set->end(); Runner++) {
     Walker = *Runner;
     for (int i=0;i<NDIM;i++) {
-      if (max[i] < Walker->node->at(i))
-        max[i] = Walker->node->at(i);
-      if (min[i] > Walker->node->at(i))
-        min[i] = Walker->node->at(i);
+      if (max[i] < Walker->at(i))
+        max[i] = Walker->at(i);
+      if (min[i] > Walker->at(i))
+        min[i] = Walker->at(i);
     }
   }
@@ -167 +167 @@
     Walker = *Runner;
     for (int i=0;i<NDIM;i++) {
-      n[i] = static_cast<int>(floor((Walker->node->at(i) - min[i])/RADIUS));
+      n[i] = static_cast<int>(floor((Walker->at(i) - min[i])/RADIUS));
     }
     index = n[0] * N[1] * N[2] + n[1] * N[2] + n[2];
@@ -248 +248 @@
  * \return Vector is inside bounding box - true, else - false
  */
-bool LinkedCell::SetIndexToVector(const Vector * const x) const
+bool LinkedCell::SetIndexToVector(const Vector & x) const
 {
   for (int i=0;i<NDIM;i++)
-    n[i] = (int)floor((x->at(i) - min[i])/RADIUS);
+    n[i] = (int)floor((x.at(i) - min[i])/RADIUS);
 
   return CheckBounds();
@@ -264 +264 @@
   bool status = false;
   for (int i=0;i<NDIM;i++) {
-    n[i] = static_cast<int>(floor((Walker->node->at(i) - min[i])/RADIUS));
+    n[i] = static_cast<int>(floor((Walker->at(i) - min[i])/RADIUS));
   }
   index = n[0] * N[1] * N[2] + n[1] * N[2] + n[2];
@@ -404 +404 @@
       Walker = *Runner;
       //Log() << Verbose(1) << "Current neighbour is at " << *Walker->node << "." << endl;
-      if ((center->DistanceSquared(*Walker->node) - radiusSquared) < MYEPSILON) {
+      if ((Walker->DistanceSquared(*center) - radiusSquared) < MYEPSILON) {
         TesselList->push_back(Walker);
       }