Changeset c72112

Timestamp:

Mar 24, 2010, 12:54:47 PM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

05a97c

Parents:

760ef4

Message:

Repaired GetMAxId() method of molecule

Location:

src

Files:

• Patterns/Cacheable.hpp (modified) (2 diffs)
• boundary.cpp (modified) (2 diffs)
• molecule.hpp (modified) (1 diff)
• molecule_pointcloud.cpp (modified) (1 diff)
• tesselation.cpp (modified) (1 diff)
• tesselationhelpers.cpp (modified) (1 diff)

src/Patterns/Cacheable.hpp

@@ -128 +128 @@
 
     const bool isValid() const;
-    const T& operator*() const;
+    const T operator*() const;
 
     // methods implemented for base-class Observer
@@ -171 +171 @@
 
   template<typename T>
-  const T& Cacheable<T>::operator*() const{
+  const T Cacheable<T>::operator*() const{
     // we can only use the cacheable when the owner is not changing at the moment
     if(!owner->isBlocked()){

src/boundary.cpp

@@ -1044 +1044 @@
   status = CheckListOfBaselines(TesselStruct);
 
+  cout << "before correction" << endl;
+
   // store before correction
-  StoreTrianglesinFile(mol, (const Tesselation *&)TesselStruct, filename, "");
+  StoreTrianglesinFile(mol, TesselStruct, filename, "");
 
   // correct degenerated polygons
@@ -1055 +1057 @@
   // write final envelope
   CalculateConcavityPerBoundaryPoint(TesselStruct);
-  StoreTrianglesinFile(mol, (const Tesselation *&)TesselStruct, filename, "");
+  cout << "after correction" << endl;
+  StoreTrianglesinFile(mol, TesselStruct, filename, "");
 
   if (freeLC)

src/molecule.hpp

@@ -161 +161 @@
   Vector *GetCenter() const ;
   TesselPoint *GetPoint() const ;
-  //int GetMaxId() const;
+  int GetMaxId() const;
   void GoToNext() const ;
   void GoToFirst() const ;

src/molecule_pointcloud.cpp

@@ -78 +78 @@
   return (InternalPointer == atoms.end());
 };
+
+int molecule::GetMaxId() const {
+  return getAtomCount();
+}

src/tesselation.cpp

@@ -368 +368 @@
     Counter++;
   }
-  cout << "Counter is now: " << Counter << endl;
   ASSERT(Counter >= 3,"We have a triangle with only two distinct endpoints!");
 };

src/tesselationhelpers.cpp

@@ -868 +868 @@
     int i=cloud->GetMaxId();
     int *LookupList = new int[i];
-    for (cloud->GoToFirst(), i=0; !cloud->IsEnd(); cloud->GoToNext(), i++)
+    for (cloud->GoToFirst(), i=0; !cloud->IsEnd(); cloud->GoToNext(), i++){
       LookupList[i] = -1;
+    }
 
     // print atom coordinates
     int Counter = 1;
     TesselPoint *Walker = NULL;
-    for (PointMap::const_iterator target = TesselStruct->PointsOnBoundary.begin(); target != TesselStruct->PointsOnBoundary.end(); target++) {
+    for (PointMap::const_iterator target = TesselStruct->PointsOnBoundary.begin(); target != TesselStruct->PointsOnBoundary.end(); ++target) {
       Walker = target->second->node;
       LookupList[Walker->nr] = Counter++;