Changeset 5c7bf8 for src/boundary.cpp

Timestamp:

Aug 8, 2009, 7:25:28 PM (16 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, Candidate_v1.7.0, 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:

08ef35

Parents:

8bb475f

Message:

BUGFIXes to Find_convex_... and Find_non_convex_... algorithms

• Find_non_convex_border() - very first baseline of starting triangle is skipped as it is the most outward.
• BoundaryLineSet::TrianglesCount is removed and replaced by triangles.size(), as it is redundant and we made mistakes in not reducing TrianglesCount on triangle erase.
• BoundaryLineSet::CheckConvexityCriterion() - extra check when NormalVector point in the very same directions,
• BoundaryTriangleSet::GetIntersectionInsideTriangle() - CrossPoint return value is checked, i===3 checked not >3!
• new stream operator for TesselPoint with single argument.
• class Tesselation inherits PointCloud and implements all functions (including virtual destructor) in order to have PointsOnBoundary parsable by LinkedCell.
• Tesselation::InsertStraddlingPoints() - LinkedCell is created for every atom just from the BoundaryPoints and not for all (so that only BoundaryPoints can be found), old triangle is now really deleted, lots of verbosity added and fixed.
• Tesselation::GetCommonEndpoint() - connectedClosestPoint is deleted lateron, SecondPoint argument but not used.
• Tesselation::FindClosestPoint() - returns second second closest point in new second argument.
• Tesselation::getCircleOfConnectedPoints() - we find the BoundaryPoint if possible and just look through its lines if found, plane is centered at closest point and normal is between it and the center of all on circle, getAngle() corrections incorporated and vector is always projected onto circle plane.
• new function Tesselation findSecondClosestPoint().
• getAngle() - just receives third vector with which it dedices between [0,pi) and [pi,2pi), the vectors are assumed to be relative to one common center already.

File:

• src/boundary.cpp (modified) (3 diffs)

src/boundary.cpp

@@ -926 +926 @@
 
   baseline = mol->TesselStruct->LinesOnBoundary.begin();
+  // the outward most line is dangerous, as we may end up with wrapping up the starting triangle, hence
+  // terminating the algorithm too early.
+  if (baseline != mol->TesselStruct->LinesOnBoundary.end()) // skip first line as it its the outwardmost!
+        baseline++;
   while ((baseline != mol->TesselStruct->LinesOnBoundary.end()) || (flag)) {
-    if (baseline->second->TrianglesCount == 1) {
+    if (baseline->second->triangles.size() == 1) {
       failflag = mol->TesselStruct->Find_next_suitable_triangle(out, *(baseline->second), *(((baseline->second->triangles.begin()))->second), RADIUS, N, LCList); //the line is there, so there is a triangle, but only one.
       flag = flag || failflag;
@@ -987 +991 @@
       }
     } else {
-      //cout << Verbose(1) << "Line " << *baseline->second << " has " << baseline->second->TrianglesCount << " triangles adjacent" << endl;
-      if (baseline->second->TrianglesCount != 2)
+      //cout << Verbose(1) << "Line " << *baseline->second << " has " << baseline->second->triangles.size() << " triangles adjacent" << endl;
+      if (baseline->second->triangles.size() != 2)
         *out << Verbose(1) << "ERROR: TESSELATION FINISHED WITH INVALID TRIANGLE COUNT!" << endl;
     }
@@ -1026 +1030 @@
   int counter = 0;
   for (testline = mol->TesselStruct->LinesOnBoundary.begin(); testline != mol->TesselStruct->LinesOnBoundary.end(); testline++) {
-    if (testline->second->TrianglesCount != 2) {
-      cout << Verbose(2) << *testline->second << "\t" << testline->second->TrianglesCount << endl;
+    if (testline->second->triangles.size() != 2) {
+      cout << Verbose(2) << *testline->second << "\t" << testline->second->triangles.size() << endl;
       counter++;
     }