Changeset 437922 for src/boundary.hpp
- Timestamp:
- Jul 23, 2009, 12:14:13 PM (16 years ago)
- 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:
- d067d45
- Parents:
- 178f92
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/boundary.hpp
r178f92 r437922 27 27 template <typename T> void SetEndpointsOrdered(T endpoints[2], T endpoint1, T endpoint2) 28 28 { 29 30 31 32 33 34 35 29 if (endpoint1->Nr < endpoint2->Nr) { 30 endpoints[0] = endpoint1; 31 endpoints[1] = endpoint2; 32 } else { 33 endpoints[0] = endpoint2; 34 endpoints[1] = endpoint1; 35 } 36 36 }; 37 37 38 38 class BoundaryPointSet { 39 40 41 42 39 public: 40 BoundaryPointSet(); 41 BoundaryPointSet(atom *Walker); 42 ~BoundaryPointSet(); 43 43 44 44 void AddLine(class BoundaryLineSet *line); 45 45 46 47 48 49 46 LineMap lines; 47 int LinesCount; 48 atom *node; 49 int Nr; 50 50 }; 51 51 52 52 class BoundaryLineSet { 53 54 55 56 53 public: 54 BoundaryLineSet(); 55 BoundaryLineSet(class BoundaryPointSet *Point[2], int number); 56 ~BoundaryLineSet(); 57 57 58 58 void AddTriangle(class BoundaryTriangleSet *triangle); 59 59 60 61 62 63 60 class BoundaryPointSet *endpoints[2]; 61 TriangleMap triangles; 62 int TrianglesCount; 63 int Nr; 64 64 }; 65 65 66 66 class BoundaryTriangleSet { 67 68 69 70 67 public: 68 BoundaryTriangleSet(); 69 BoundaryTriangleSet(class BoundaryLineSet *line[3], int number); 70 ~BoundaryTriangleSet(); 71 71 72 72 void GetNormalVector(Vector &NormalVector); 73 73 74 75 76 77 74 class BoundaryPointSet *endpoints[3]; 75 class BoundaryLineSet *lines[3]; 76 Vector NormalVector; 77 int Nr; 78 78 }; 79 79 80 80 class Tesselation { 81 81 public: 82 82 83 84 83 Tesselation(); 84 ~Tesselation(); 85 85 86 87 88 89 90 91 92 93 94 95 86 void TesselateOnBoundary(ofstream *out, config *configuration, molecule *mol); 87 void GuessStartingTriangle(ofstream *out); 88 void AddPoint(atom * Walker); 89 void AddTrianglePoint(atom* Candidate, int n); 90 void AddTriangleLine(class BoundaryPointSet *a, class BoundaryPointSet *b, int n); 91 void AddTriangleToLines(); 92 void Find_starting_triangle(ofstream *out, molecule* mol, const double RADIUS, LinkedCell *LC); 93 bool Find_next_suitable_triangle(ofstream *out, molecule* mol, BoundaryLineSet &Line, BoundaryTriangleSet &T, const double& RADIUS, int N, const char *filename, LinkedCell *LC); 94 bool CheckPresenceOfTriangle(ofstream *out, atom *Candidates[3]); 95 void Find_next_suitable_point_via_Angle_of_Sphere(atom* a, atom* b, atom* c, atom* Candidate, atom* Parent, int RecursionLevel, Vector *Chord, Vector *direction1, Vector *OldNormal, Vector ReferencePoint, atom*& Opt_Candidate, double *Storage, const double RADIUS, molecule* mol); 96 96 97 98 99 100 101 102 103 104 105 106 107 97 PointMap PointsOnBoundary; 98 LineMap LinesOnBoundary; 99 TriangleMap TrianglesOnBoundary; 100 class BoundaryPointSet *TPS[3]; //this is a Storage for pointers to triangle points, this and BPS[2] needed due to AddLine restrictions 101 class BoundaryPointSet *BPS[2]; 102 class BoundaryLineSet *BLS[3]; 103 class BoundaryTriangleSet *BTS; 104 int PointsOnBoundaryCount; 105 int LinesOnBoundaryCount; 106 int TrianglesOnBoundaryCount; 107 int TriangleFilesWritten; 108 108 }; 109 109
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