Changeset 735b1c for src/tesselation.cpp

Timestamp:

Mar 1, 2011, 10:16:39 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:

5309ba

Parents:

a479fa

git-author:

Frederik Heber <heber@…> (02/22/11 00:15:33)

git-committer:

Frederik Heber <heber@…> (03/01/11 10:16:39)

Message:

ParticleInfo::ParticleInfo_nr is protected and accessed via getter/setter.

• many changes (~400) in molecule- and tesselation-related functions.

File:

• src/tesselation.cpp (modified) (20 diffs)

src/tesselation.cpp

@@ -536 +536 @@
   PointTestPair InsertUnique;
   BPS[n] = new class BoundaryPointSet(Walker);
-  InsertUnique = PointsOnBoundary.insert(PointPair(Walker->ParticleInfo_nr, BPS[n]));
+  InsertUnique = PointsOnBoundary.insert(PointPair(Walker->getNr(), BPS[n]));
   if (InsertUnique.second) { // if new point was not present before, increase counter
     PointsOnBoundaryCount++;
@@ -558 +558 @@
   PointTestPair InsertUnique;
   TPS[n] = new class BoundaryPointSet(Candidate);
-  InsertUnique = PointsOnBoundary.insert(PointPair(Candidate->ParticleInfo_nr, TPS[n]));
+  InsertUnique = PointsOnBoundary.insert(PointPair(Candidate->getNr(), TPS[n]));
   if (InsertUnique.second) { // if new point was not present before, increase counter
     PointsOnBoundaryCount++;
@@ -577 +577 @@
 {
   Info FunctionInfo(__func__);
-  PointMap::const_iterator FindPoint = PointsOnBoundary.find(Candidate->ParticleInfo_nr);
+  PointMap::const_iterator FindPoint = PointsOnBoundary.find(Candidate->getNr());
   if (FindPoint != PointsOnBoundary.end())
     TPS[n] = FindPoint->second;
@@ -597 +597 @@
 {
   bool insertNewLine = true;
-  LineMap::iterator FindLine = a->lines.find(b->node->ParticleInfo_nr);
+  LineMap::iterator FindLine = a->lines.find(b->node->getNr());
   BoundaryLineSet *WinningLine = NULL;
   if (FindLine != a->lines.end()) {
@@ -603 +603 @@
 
     pair<LineMap::iterator, LineMap::iterator> FindPair;
-    FindPair = a->lines.equal_range(b->node->ParticleInfo_nr);
+    FindPair = a->lines.equal_range(b->node->getNr());
 
     for (FindLine = FindPair.first; (FindLine != FindPair.second) && (insertNewLine); FindLine++) {
@@ -709 +709 @@
 /** Function adds triangle to global list.
  * Furthermore, the triangle number is set to \a ParticleInfo_nr.
- * \param ParticleInfo_nr triangle number
+ * \param getNr() triangle number
  */
 void Tesselation::AddTesselationTriangle(const int nr)
@@ -902 +902 @@
   // builds a triangle point set (Points) of the end points
   for (int i = 0; i < 3; i++) {
-    PointMap::const_iterator FindPoint = PointsOnBoundary.find(Candidates[i]->ParticleInfo_nr);
+    PointMap::const_iterator FindPoint = PointsOnBoundary.find(Candidates[i]->getNr());
     if (FindPoint != PointsOnBoundary.end()) {
       Points[i] = FindPoint->second;
@@ -915 +915 @@
       for (int j = i; j < 3; j++) {
         if (Points[j] != NULL) {
-          LineMap::const_iterator FindLine = Points[i]->lines.find(Points[j]->node->ParticleInfo_nr);
-          for (; (FindLine != Points[i]->lines.end()) && (FindLine->first == Points[j]->node->ParticleInfo_nr); FindLine++) {
+          LineMap::const_iterator FindLine = Points[i]->lines.find(Points[j]->node->getNr());
+          for (; (FindLine != Points[i]->lines.end()) && (FindLine->first == Points[j]->node->getNr()); FindLine++) {
             TriangleMap *triangles = &FindLine->second->triangles;
             DoLog(1) && (Log() << Verbose(1) << "Current line is " << FindLine->first << ": " << *(FindLine->second) << " with triangles " << triangles << "." << endl);
@@ -955 +955 @@
   // builds a triangle point set (Points) of the end points
   for (int i = 0; i < 3; i++) {
-    PointMap::iterator FindPoint = PointsOnBoundary.find(Candidates[i]->ParticleInfo_nr);
+    PointMap::iterator FindPoint = PointsOnBoundary.find(Candidates[i]->getNr());
     if (FindPoint != PointsOnBoundary.end()) {
       Points[i] = FindPoint->second;
@@ -968 +968 @@
       for (int j = i; j < 3; j++) {
         if (Points[j] != NULL) {
-          LineMap::iterator FindLine = Points[i]->lines.find(Points[j]->node->ParticleInfo_nr);
-          for (; (FindLine != Points[i]->lines.end()) && (FindLine->first == Points[j]->node->ParticleInfo_nr); FindLine++) {
+          LineMap::iterator FindLine = Points[i]->lines.find(Points[j]->node->getNr());
+          for (; (FindLine != Points[i]->lines.end()) && (FindLine->first == Points[j]->node->getNr()); FindLine++) {
             TriangleMap *triangles = &FindLine->second->triangles;
             for (TriangleMap::iterator FindTriangle = triangles->begin(); FindTriangle != triangles->end(); FindTriangle++) {
@@ -1145 +1145 @@
 //
 //  // check both other lines
-//  PointMap::const_iterator FindPoint = PointsOnBoundary.find(ThirdNode->ParticleInfo_nr);
+//  PointMap::const_iterator FindPoint = PointsOnBoundary.find(ThirdNode->getNr());
 //  if (FindPoint != PointsOnBoundary.end()) {
 //    for (int i=0;i<2;i++) {
-//      LineMap::const_iterator FindLine = (FindPoint->second)->lines.find(BaseRay->endpoints[0]->node->ParticleInfo_nr);
+//      LineMap::const_iterator FindLine = (FindPoint->second)->lines.find(BaseRay->endpoints[0]->node->getNr());
 //      if (FindLine != (FindPoint->second)->lines.end()) {
 //        Line = FindLine->second;
@@ -1440 +1440 @@
   Info FunctionInfo(__func__);
 
-  pair<LineMap::iterator, LineMap::iterator> FindPair = TPS[0]->lines.equal_range(TPS[2]->node->ParticleInfo_nr);
+  pair<LineMap::iterator, LineMap::iterator> FindPair = TPS[0]->lines.equal_range(TPS[2]->node->getNr());
   for (LineMap::const_iterator FindLine = FindPair.first; FindLine != FindPair.second; FindLine++) {
     DoLog(1) && (Log() << Verbose(1) << "INFO: Checking line " << *(FindLine->second) << " ..." << endl);
@@ -2223 +2223 @@
         if (List != NULL) {
           for (TesselPointSTLList::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
-            FindPoint = PointsOnBoundary.find((*Runner)->ParticleInfo_nr);
+            FindPoint = PointsOnBoundary.find((*Runner)->getNr());
             if (FindPoint != PointsOnBoundary.end()) {
               points->insert(DistanceToPointPair(FindPoint->second->node->DistanceSquared(x), FindPoint->second));
@@ -2557 +2557 @@
   bool takePoint = false;
   // find the respective boundary point
-  PointMap::const_iterator PointRunner = PointsOnBoundary.find(Point->ParticleInfo_nr);
+  PointMap::const_iterator PointRunner = PointsOnBoundary.find(Point->getNr());
   if (PointRunner != PointsOnBoundary.end()) {
     ReferencePoint = PointRunner->second;
@@ -2577 +2577 @@
     takePoint = false;
 
-    if (findLines->second->endpoints[0]->Nr == Point->ParticleInfo_nr) {
+    if (findLines->second->endpoints[0]->Nr == Point->getNr()) {
       takePoint = true;
       current = findLines->second->endpoints[1]->node;
-    } else if (findLines->second->endpoints[1]->Nr == Point->ParticleInfo_nr) {
+    } else if (findLines->second->endpoints[1]->Nr == Point->getNr()) {
       takePoint = true;
       current = findLines->second->endpoints[0]->node;
@@ -2813 +2813 @@
   class BoundaryLineSet *StartLine = NULL;
   // find the respective boundary point
-  PointMap::const_iterator PointRunner = PointsOnBoundary.find(Point->ParticleInfo_nr);
+  PointMap::const_iterator PointRunner = PointsOnBoundary.find(Point->getNr());
   if (PointRunner != PointsOnBoundary.end()) {
     ReferencePoint = PointRunner->second;
@@ -3233 +3233 @@
       TrianglePoints[i] = NULL;
     } else {
-      PointMap::const_iterator FindPoint = PointsOnBoundary.find(Points[i]->ParticleInfo_nr);
+      PointMap::const_iterator FindPoint = PointsOnBoundary.find(Points[i]->getNr());
       if (FindPoint != PointsOnBoundary.end()) {
         TrianglePoints[i] = FindPoint->second;
@@ -3248 +3248 @@
           for (int j = i + 1; j < 3; j++) {
             if (TrianglePoints[j] != NULL) {
-              for (FindLine = TrianglePoints[i]->lines.find(TrianglePoints[j]->node->ParticleInfo_nr); // is a multimap!
-              (FindLine != TrianglePoints[i]->lines.end()) && (FindLine->first == TrianglePoints[j]->node->ParticleInfo_nr); FindLine++) {
+              for (FindLine = TrianglePoints[i]->lines.find(TrianglePoints[j]->node->getNr()); // is a multimap!
+              (FindLine != TrianglePoints[i]->lines.end()) && (FindLine->first == TrianglePoints[j]->node->getNr()); FindLine++) {
                 for (FindTriangle = FindLine->second->triangles.begin(); FindTriangle != FindLine->second->triangles.end(); FindTriangle++) {
                   if (FindTriangle->second->IsPresentTupel(TrianglePoints)) {
@@ -3269 +3269 @@
         if (TrianglePoints[i] == NULL)
           break;
-      for (FindLine = TrianglePoints[(i + 1) % 3]->lines.find(TrianglePoints[(i + 2) % 3]->node->ParticleInfo_nr); // is a multimap!
-      (FindLine != TrianglePoints[(i + 1) % 3]->lines.end()) && (FindLine->first == TrianglePoints[(i + 2) % 3]->node->ParticleInfo_nr); FindLine++) {
+      for (FindLine = TrianglePoints[(i + 1) % 3]->lines.find(TrianglePoints[(i + 2) % 3]->node->getNr()); // is a multimap!
+      (FindLine != TrianglePoints[(i + 1) % 3]->lines.end()) && (FindLine->first == TrianglePoints[(i + 2) % 3]->node->getNr()); FindLine++) {
         for (FindTriangle = FindLine->second->triangles.begin(); FindTriangle != FindLine->second->triangles.end(); FindTriangle++) {
           if (FindTriangle->second->IsPresentTupel(TrianglePoints)) {
@@ -3531 +3531 @@
   if (NearestPoint == point)
     NearestPoint = BackupPoint;
-  PointRunner = PointsOnBoundary.find(NearestPoint->ParticleInfo_nr);
+  PointRunner = PointsOnBoundary.find(NearestPoint->getNr());
   if (PointRunner != PointsOnBoundary.end()) {
     NearestBoundaryPoint = PointRunner->second;