Changeset 1e168b for src/boundary.cpp

Timestamp:

Nov 25, 2009, 12:18:18 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:

8725ed

Parents:

791138

Message:

Now the best (in terms of ShortestAngle) baseline is picked among all open ones instead of the next.

• trying to fix the tesselation, we have the following changes
  • in Tesselation::FindNextSuitableTriangle(), the adding of the triangle was split off and shifted to new function Tesselation::AddCandidateTriangle()
  • Tesselation::FindNextSuitableTriangle() now takes CandidateForTesselation instead of a baseline and puts found candidate therein
  • instead of looping through LinesOnBoundary in FindNonConvexBorder() we have a new Map called OpenLines containing all Lines with TriangleCount < 2
  • the loop itself was changed as follows and continues until OpenLines is empty:
    1. Find Candidates for all new OpenLines
    2. Pick smallest ShortestAngle among these
    3. Add this candidate
  • OpenLines is added to in AddAlwaysTesselationLine() and removed from in AllTesselationLine() (existing line case)
  • CandidateForTesselation class has new attributes (Other)ShortestAngle

• Element initialization was done for all constructors in tesselation.cpp

File:

• src/boundary.cpp (modified) (2 diffs)

src/boundary.cpp

@@ -955 +955 @@
 {
   bool freeLC = false;
-  LineMap::iterator baseline;
+  CandidateForTesselation *baseline;
   LineMap::iterator testline;
-  bool OneLoopWithoutSuccessFlag = false;  // marks whether we went once through all baselines without finding any without two triangles
+  bool OneLoopWithoutSuccessFlag = true;  // marks whether we went once through all baselines without finding any without two triangles
   bool TesselationFailFlag = false;
 
@@ -982 +982 @@
 
   // 2. expand from there
-  baseline = TesselStruct->LinesOnBoundary.begin();
-  baseline++; // skip first line
-  while ((baseline != TesselStruct->LinesOnBoundary.end()) || (OneLoopWithoutSuccessFlag)) {
-    if (baseline->second->triangles.size() == 1) {
-      CheckListOfBaselines(TesselStruct);
-      // 3. find next triangle
-      TesselationFailFlag = TesselStruct->FindNextSuitableTriangle(*(baseline->second), *(((baseline->second->triangles.begin()))->second), RADIUS, LCList); //the line is there, so there is a triangle, but only one.
-      OneLoopWithoutSuccessFlag = OneLoopWithoutSuccessFlag || TesselationFailFlag;
-      if (!TesselationFailFlag)
-        eLog() << Verbose(2) << "FindNextSuitableTriangle failed." << endl;
-
-      // write temporary envelope
-      if (filename != NULL) {
-        if ((DoSingleStepOutput && ((TesselStruct->TrianglesOnBoundary.size() % SingleStepWidth == 0)))) { // if we have a new triangle and want to output each new triangle configuration
-          TesselStruct->Output(filename, mol);
-        }
+  while ((!TesselStruct->OpenLines.empty()) && (OneLoopWithoutSuccessFlag)) {
+    // 2a. fill all new OpenLines
+    Log() << Verbose(0) << "There are " << TesselStruct->OpenLines.size() << " open lines to scan for candidates:" << endl;
+    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++)
+      Log() << Verbose(1) << *(Runner->second) << endl;
+
+    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
+      baseline = Runner->second;
+      if (baseline->point == NULL) {
+        Log() << Verbose(0) << "Finding best candidate for open line " << *baseline->BaseLine << endl;
+        TesselationFailFlag = TesselStruct->FindNextSuitableTriangle(*baseline, *(((baseline->BaseLine->triangles.begin()))->second), RADIUS, LCList); //the line is there, so there is a triangle, but only one.
       }
-      if (TesselationFailFlag) {
-        baseline = TesselStruct->LinesOnBoundary.begin();
-        OneLoopWithoutSuccessFlag = false;
-        Log() << Verbose(2) << "Baseline set to begin." << endl;
+    }
+
+    // 2b. search for smallest ShortestAngle among all candidates
+    double ShortestAngle = 4.*M_PI;
+    Log() << Verbose(0) << "There are " << TesselStruct->OpenLines.size() << " open lines to scan for the best candidates:" << endl;
+    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++)
+      Log() << Verbose(1) << *(Runner->second) << endl;
+
+    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
+      if (Runner->second->ShortestAngle < ShortestAngle) {
+        baseline = Runner->second;
+        ShortestAngle = baseline->ShortestAngle;
+        //Log() << Verbose(0) << "New best candidate is " << *baseline->BaseLine << " with point " << *baseline->point << " and angle " << baseline->ShortestAngle << endl;
       }
-    } else {
-      //Log() << Verbose(1) << "Line " << *baseline->second << " has " << baseline->second->triangles.size() << " triangles adjacent" << endl;
-      if (baseline->second->triangles.size() != 2) {
-        eLog() << Verbose(0) << "TESSELATION FINISHED WITH INVALID TRIANGLE COUNT!" << endl;
-        performCriticalExit();
+    }
+    if ((ShortestAngle == 4.*M_PI) || (baseline->point == NULL))
+      OneLoopWithoutSuccessFlag = false;
+    else {
+      TesselStruct->AddCandidateTriangle(*baseline);
+    }
+
+    // write temporary envelope
+    if (filename != NULL) {
+      if ((DoSingleStepOutput && ((TesselStruct->TrianglesOnBoundary.size() % SingleStepWidth == 0)))) { // if we have a new triangle and want to output each new triangle configuration
+        TesselStruct->Output(filename, mol);
       }
     }
-
-    if ((baseline == TesselStruct->LinesOnBoundary.end()) && (OneLoopWithoutSuccessFlag)) {
-      baseline = TesselStruct->LinesOnBoundary.begin();   // restart if we reach end due to newly inserted lines
-      OneLoopWithoutSuccessFlag = false;
-    }
-    baseline++;
   }
   // check envelope for consistency