Changeset a8bcea6 for src/boundary.hpp

Timestamp:

Dec 4, 2008, 3:15:00 PM (16 years ago)

Author:

Christian Neuen <neuen@…>

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:

f714979

Parents:

f683fe

Message:

several changes, now output is created, quality unknown

File:

• src/boundary.hpp (modified) (4 diffs)

src/boundary.hpp

@@ -36 +36 @@
     BoundaryPointSet(atom *Walker);
     ~BoundaryPointSet();
-    
+
     void AddLine(class BoundaryLineSet *line);
-    
+
     LineMap lines;
     int LinesCount;
@@ -64 +64 @@
     BoundaryTriangleSet(class BoundaryLineSet *line[3], int number);
     ~BoundaryTriangleSet();
-    
+
     void GetNormalVector(Vector &NormalVector);
-    
+
     class BoundaryPointSet *endpoints[3];
     class BoundaryLineSet *lines[3];
-    Vector *NormalVector;
+    Vector NormalVector;
     int Nr;
 };
@@ -75 +75 @@
 class Tesselation {
   public:
-    
+
     Tesselation();
     ~Tesselation();
-    
+
     void TesselateOnBoundary(ofstream *out, config *configuration, molecule *mol);
     void GuessStartingTriangle(ofstream *out);
     void AddPoint(atom * Walker);
     void Find_starting_triangle(molecule* mol, const double RADIUS);
-    void Find_next_suitable_triangle(molecule* mol, BoundaryLineSet Line, BoundaryTriangleSet T, const double& RADIUS);
-    
+    void Find_next_suitable_triangle(ofstream *out, ofstream *tecplot, molecule* mol, BoundaryLineSet &Line, BoundaryTriangleSet &T, const double& RADIUS);
+
     PointMap PointsOnBoundary;
     LineMap LinesOnBoundary;
@@ -105 +105 @@
 double * GetDiametersOfCluster(ofstream *out, Boundaries *BoundaryPtr, molecule *mol, bool IsAngstroem);
 void PrepareClustersinWater(ofstream *out, config *configuration, molecule *mol, double ClusterVolume, double celldensity);
-void Find_next_suitable_point(atom a, atom b, atom Candidate, int n, Vector *d1, Vector *d2, double *Storage, const double RADIUS, molecule *mol);
-void Find_non_convex_border(Tesselation Tess, molecule* mol);
+void Find_next_suitable_point(atom a, atom b, atom Candidate, int n, Vector *d1, Vector *d2, atom*& Opt_Candidate, double *Storage, const double RADIUS, molecule *mol, bool problem);
+void Find_non_convex_border(ofstream *out, ofstream *tecplot, Tesselation Tess, molecule* mol);