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
      
      
        
          | Last change
 on this file since 299554 was             8db598, checked in by Frederik Heber <heber@…>, 16 years ago | 
        
          | 
New class TriangleIntersection List and (hopefully) final fix of CorrelationToSurface().
 Distances to surface were still calculated between the vector and the triangle plane not the triangle itself. Although functions such as BoundaryTriangleSet::GetClosestPointInsideTriangle had already been written.
As in class Tesselation there were many functions that all did the same: Calculate intersections between a point and all closeby triangles and then get the intersection or calculate this minimum distance and so ...
... this was all put into a new class (in a new file): TriangleIntersectionList whose constructor scans all nearby triangles and put the calculates Intersections in the triangle into a list.
Functions as IsInside(), GetSmallestDistance(), GetClosestIntersection() and GetClosestTriangle() bring the desired functionality to the outside.
Respective functions in class Tesselation just make use of this new class and its member functions.
CorrelationToSurface() also directly instantiates this class to effectively use two of its functions.
Makefile.am has this new file in its SOURCES and HEADERS.
Tesselation:GetDistanceSquaredToSurface() -> Tesselation:GetDistanceToSurface(), FillBoxWithMolecule() has been adapted to this change.
 
AnalysisCorrelationToSurfaceUnitTest:
 still has errors in it, as the distance were wrong before (because with respect to triangle plane, not triangle). Hence, the test was corrected.
 
Signed-off-by: Frederik Heber <heber@…>
 | 
        
          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            1.6 KB | 
      
      
| Rev | Line |  | 
|---|
| [8db598] | 1 | /* | 
|---|
|  | 2 | * TriangleIntersectionList.hpp | 
|---|
|  | 3 | * | 
|---|
|  | 4 | *  Created on: Mar 1, 2010 | 
|---|
|  | 5 | *      Author: heber | 
|---|
|  | 6 | */ | 
|---|
|  | 7 |  | 
|---|
|  | 8 | #ifndef TRIANGLEINTERSECTIONLIST_HPP_ | 
|---|
|  | 9 | #define TRIANGLEINTERSECTIONLIST_HPP_ | 
|---|
|  | 10 |  | 
|---|
|  | 11 | using namespace std; | 
|---|
|  | 12 |  | 
|---|
|  | 13 | /*********************************************** includes ***********************************/ | 
|---|
|  | 14 |  | 
|---|
|  | 15 | // include config.h | 
|---|
|  | 16 | #ifdef HAVE_CONFIG_H | 
|---|
|  | 17 | #include <config.h> | 
|---|
|  | 18 | #endif | 
|---|
|  | 19 |  | 
|---|
|  | 20 | #include <map> | 
|---|
|  | 21 |  | 
|---|
|  | 22 | /****************************************** forward declarations *****************************/ | 
|---|
|  | 23 |  | 
|---|
|  | 24 | class BoundaryTriangleSet; | 
|---|
|  | 25 | class LinkedCell; | 
|---|
|  | 26 | class Tesselation; | 
|---|
|  | 27 | class Vector; | 
|---|
|  | 28 |  | 
|---|
|  | 29 | /********************************************** definitions *********************************/ | 
|---|
|  | 30 |  | 
|---|
|  | 31 | #define TriangleVectorMap map < class BoundaryTriangleSet *, Vector *> | 
|---|
|  | 32 | #define DistanceTriangleMap map < double, class BoundaryTriangleSet *> | 
|---|
|  | 33 |  | 
|---|
|  | 34 | // ======================================================== class TriangleIntersectionList ======================================= | 
|---|
|  | 35 |  | 
|---|
|  | 36 | /** Stores all intersection vectors to a list of triangles. | 
|---|
|  | 37 | */ | 
|---|
|  | 38 | class TriangleIntersectionList | 
|---|
|  | 39 | { | 
|---|
|  | 40 | public: | 
|---|
|  | 41 | TriangleIntersectionList(const Vector *x, const Tesselation *surface, const LinkedCell* LC); | 
|---|
|  | 42 | ~TriangleIntersectionList(); | 
|---|
|  | 43 |  | 
|---|
|  | 44 | double GetSmallestDistance() const; | 
|---|
|  | 45 | Vector GetClosestIntersection() const; | 
|---|
|  | 46 | BoundaryTriangleSet * GetClosestTriangle() const; | 
|---|
|  | 47 | bool IsInside() const; | 
|---|
|  | 48 |  | 
|---|
|  | 49 | private: | 
|---|
|  | 50 | void GatherIntersectionsWithTriangles(); | 
|---|
|  | 51 | TriangleVectorMap::const_iterator GetIteratortoSmallestDistance() const; | 
|---|
|  | 52 | void FillDistanceList() const; | 
|---|
|  | 53 |  | 
|---|
|  | 54 | const Vector *Point; | 
|---|
|  | 55 | const Tesselation *Tess; | 
|---|
|  | 56 | const LinkedCell *Vicinity; | 
|---|
|  | 57 | TriangleVectorMap IntersectionList; | 
|---|
|  | 58 | mutable DistanceTriangleMap DistanceList; | 
|---|
|  | 59 | }; | 
|---|
|  | 60 |  | 
|---|
|  | 61 | #endif /* TRIANGLEINTERSECTIONLIST_HPP_ */ | 
|---|
       
      
  Note:
 See   
TracBrowser
 for help on using the repository browser.