Changeset 1999d8 for src

Timestamp:

Aug 7, 2009, 12:46:27 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, 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:

133d56

Parents:

f3278b

Message:

BUGFIX: PointCloud implementation in molecule stopped one before last, IsLast() -> IsEnd()

• PointCloud function rename: IsLast() -> IsEnd()
• molecule::GoToNext() goes till end, not till end->previous

Location:

src

Files:

• linkedcell.cpp (modified) (2 diffs)
• molecules.cpp (modified) (2 diffs)
• molecules.hpp (modified) (1 diff)
• tesselation.cpp (modified) (2 diffs)
• tesselation.hpp (modified) (1 diff)

src/linkedcell.cpp

@@ -54 +54 @@
   }
   set->GoToFirst();
-  while (!set->IsLast()) {
+  while (!set->IsEnd()) {
     Walker = set->GetPoint();
     for (int i=0;i<NDIM;i++) {
@@ -87 +87 @@
   cout << Verbose(2) << "Filling cells ... ";
   set->GoToFirst();
-  while (!set->IsLast()) {
+  while (!set->IsEnd()) {
     Walker = set->GetPoint();
     for (int i=0;i<NDIM;i++) {

src/molecules.cpp

@@ -124 +124 @@
 void molecule::GoToNext()
 {
-  if (InternalPointer->next != end)
+  if (InternalPointer != end)
     InternalPointer = InternalPointer->next;
 };
@@ -162 +162 @@
  * \return true - current atom is last one, false - is not last one
  */
-bool molecule::IsLast()
-{
-  return (InternalPointer->next == end);
+bool molecule::IsEnd()
+{
+  return (InternalPointer == end);
 };
 

src/molecules.hpp

@@ -150 +150 @@
   void GoToLast();
   bool IsEmpty();
-  bool IsLast();
+  bool IsEnd();
 
   /// remove atoms from molecule.

src/tesselation.cpp

@@ -912 +912 @@
 
   cloud->GoToFirst();
-  while (!cloud->IsLast()) {  // we only have to go once through all points, as boundary can become only bigger
+  while (!cloud->IsEnd()) {  // we only have to go once through all points, as boundary can become only bigger
     Walker = cloud->GetPoint();
     *out << Verbose(2) << "Current point is " << *Walker << "." << endl;
@@ -1325 +1325 @@
   cout << Verbose(0) << "Begin of Find_next_suitable_triangle\n";
   bool result = true;
-  bool degenerateTriangle = false;
   CandidateList *Opt_Candidates = new CandidateList();
 

src/tesselation.hpp

@@ -163 +163 @@
   virtual void GoToLast() {};
   virtual bool IsEmpty() { return false; };
-  virtual bool IsLast() { return false; };
+  virtual bool IsEnd() { return false; };
 };