Changeset 53d894 for src/LinkedCell/LinkedCell_View.cpp

Timestamp:

Jan 2, 2012, 1:34:29 PM (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:

4834f4

Parents:

c80643

git-author:

Frederik Heber <heber@…> (12/19/11 21:50:54)

git-committer:

Frederik Heber <heber@…> (01/02/12 13:34:29)

Message:

Changed LinkedCell_Model::getNeighborhoodBounds() and LinkedCell_View::getAllNeighbors().

• NeighborhoodBounds are now index and offset style, not two real bounds anymore. This way we were able to get getAllNeighbors() actually working.
• getNeighborhoodBounds() was overloaded nonsense for Bounce case, it is now much simpler: we just crop the interval at the boundary.

File:

• src/LinkedCell/LinkedCell_View.cpp (modified) (4 diffs)

src/LinkedCell/LinkedCell_View.cpp ¶

@@ -22 +22 @@
 #include "LinkedCell_View.hpp"
 
+#include "CodePatterns/Log.hpp"
+
 #include "Atom/TesselPoint.hpp"
 #include "LinearAlgebra/Vector.hpp"
@@ -37 +39 @@
 {
 }
+
 
 /** Return at least as many points as are inside a sphere of \a radius around \a center.
@@ -57 +60 @@
 
   tripleIndex n;
-  for (n[0] = neighbors.first[0]; n[0] <= neighbors.second[0]; n[0]++)
-    for (n[1] = neighbors.first[1]; n[1] <= neighbors.second[1]; n[1]++)
-      for (n[2] = neighbors.first[2]; n[2] <= neighbors.second[2]; n[2]++) {
-        if (!LC.checkArrayBounds(n))
-          LC.applyBoundaryConditions(n);
-        const LinkedCell &List = LC.getCell(n);
-        //LOG(1, "Current cell is " << n[0] << ", " << n[1] << ", " << n[2] << " with No. " << index << ".");
+  for (n[0] = 0; n[0] < neighbors.second[0]; n[0]++)
+    for (n[1] = 0; n[1] < neighbors.second[1]; n[1]++)
+      for (n[2] = 0; n[2] < neighbors.second[2]; n[2]++) {
+        tripleIndex absolute_n = neighbors.first + n;
+        if (!LC.checkArrayBounds(absolute_n))
+          LC.applyBoundaryConditions(absolute_n);
+        const LinkedCell &List = LC.getCell(absolute_n);
+        LOG(1, "Current cell is " << neighbors.first << " plus " << n << ", yielding " << absolute_n << ".");
         for (LinkedCell::const_iterator Runner = List.begin(); Runner != List.end(); Runner++)
           TesselList.push_back(*Runner);
@@ -84 +88 @@
   return ReturnList;
 }
-