Changeset 03648b for src/border.cpp


Ignore:
Timestamp:
Nov 27, 2008, 9:55:08 AM (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:
1ffa21
Parents:
51695c
Message:

In vector a function for calculation of the vector-(cross-)product has been added.
In Boundary a new way for finding the non-convex boundary is implemented.
Currently problem with comparison of the return value of the map::find routine.

File:
1 edited

Legend:

Unmodified
Added
Removed

  • src/border.cpp

    r51695c r03648b  
    22#include "boundary.hpp"
    33
    4 inline int round(double x)
    5 {
    6   //brauche ich das hier? Kann ich mit int operieren?
    7   return int(x > 0.0 ? x + 0.5 : x - 0.5);
    8 }
    9 
    10 
    11 
    12 
    13 void Find_next_suitable_point(atom a, atom b, atom Candidate, int n, Vector *d1, Vector *d2, double *Storage, const double RADIUS)
     4
     5
     6
     7
     8
     9void Find_next_suitable_point(atom a, atom b, atom Candidate, int n, Vector *d1, Vector *d2, double *Storage, const double RADIUS, molecule mol)
    1410{
    1511  /* d2 ist der Normalenvektor auf dem Dreieck,
    … …  
    5652  if (n<5)
    5753    {
    58       for(i=0; i<molecule.NumberOfBondsPerAtom[Candidate.nr];i++)
    59         {
    60           while (Candidate.nr != molecule->ListOfBonds[Candidate.nr][i])
     54      for(i=0; i<mol.NumberOfBondsPerAtom[Candidate.nr];i++)
     55        {
     56          while (Candidate.nr != mol->ListOfBonds[Candidate.nr][i])
    6157            {
    6258              Walker = Walker.next;
    6359            }
    6460
    65           Find_next_suitable_point(a, b, Walker, n+1, d1, d2, RADIUS);
    66         }
    67     }
    68 }
    69 
    70 
    71 void Find_next_suitable_triangle(Triangle T, BoundaryLine Line)
     61          Find_next_suitable_point(a, b, Walker, n+1, d1, d2, RADIUS, mol);
     62        }
     63    }
     64}
     65
     66
     67void Find_next_suitable_triangle(molecule mol, BoundaryLineSet Line, BoundaryTriangleSet T)
    7268{
    7369  Vector CenterOfLine = Line->endpoints.node[0].x;
    … …  
    7874  double *Storage[3];
    7975  Storage[0]=-1;   // Id must be positive, we see should nothing be done
    80   Storage[1]=-2;   // This direction is either +1 or -1 one, so any result will take precedence over initial values
    81   Storage[2]=-10;  // This is also lower then any value produced by an eligible atom, though due to Storage[1] this is of no concern
     76  Storage[1]=-1;   // This direction is either +1 or -1 one, so any result will take precedence over initial values
     77  Storage[2]=-10;  // This is also lower then any value produced by an eligible atom, which are all positive
    8278
    8379 
    … …  
    106102  // Konstruiere nun neues Dreieck am Ende der Liste der Dreiecke
    107103  // Next Triangle is Line, atom with number in Storage[0]
    108  
    109 }
    110 
    111 
    112 void Find_starting_triangle()
     104
     105  Walker=mol->start;
     106  while (Walker.nr != (int)Storage[0])
     107    {
     108      Walker = Walker->next;
     109    }
     110
     111  AddPoint(Walker);
     112
     113  BPS[0] = BoundaryPointSet(Walker);
     114  BPS[1] = Line->enpoints.node[0];
     115  BLS[0] = new class BoundaryLineSet(BPS , LinesOnBoundaryCount);
     116  BPS[0] = Walker;
     117  BPS[1] = Line->endpoints.node[1];
     118  BLS[1] = new class BoundaryLineSet(BPS , LinesOnBoundaryCount);
     119  BLS[2] = line;
     120
     121  BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
     122  TrianglesOnBoundary.insert( TrianglePair(TrianglesOnBoundaryCount, BTS) );
     123  TrianglesOnBoundaryCount++;
     124
     125  for(int i=0;i<NDIM;i++) // sind Linien bereits vorhanden ???
     126    {
     127      if (LinesOnBoundary.find(BTS->lines[i]) == LinesOnBoundary->end)
     128        {
     129          LinesOnBoundary.insert( LinePair(LinesOnBoundaryCount, BTS->lines[i]) );
     130          LinesOnBoundaryCount++;
     131        }
     132    }
     133  GetNormalVector(BTS.NormalVector);
     134
     135  if( (BTS.NormalVector.ScalarProduct(T.NormalVecotr)<0 && Storage[1]>0) || \
     136      (BTS.NormalVector.ScalarProduct(T.NormalVecotr)>0 && Storage[1]<0))
     137    {
     138      BTS.NormalVector.Scale(-1);
     139    }
     140 
     141}
     142
     143
     144void Find_starting_triangle(molecule mol)
    113145{
    114146  atom Walker;
    115147  atom Walker2;
     148  atom Walker3;
    116149  int max_index[3];
    117150  double max_coordinate[3];
    … …  
    128161    }
    129162
    130   Walker = molecule->start;
     163  Walker = mol->start;
    131164  while (Walker->next != NULL)
    132165    {
    … …  
    145178
    146179  Oben.x[k]=1;
    147   Walker = molecule->start;
     180  Walker = mol->start;
    148181  while (Walker.nr != max_index[k])
    149182    {
    … …  
    157190
    158191
    159   for (i=0; i< molecule->NumberOfBondsPerAtoms[Walker.nr]; i++)
    160     {
    161       Walker2 = molecule->start;
    162       while (Walker2.nr != molecule->ListOfBondsPerAtoms[Walker.nr][i])  // Stimmt die Ueberpruefung $$$
     192  for (i=0; i< mol->NumberOfBondsPerAtoms[Walker.nr]; i++)
     193    {
     194      Walker2 = mol->start;
     195      while (Walker2.nr != mol->ListOfBondsPerAtoms[Walker.nr][i])  // Stimmt die Ueberpruefung $$$
    163196        {
    164197          Walker2 =Walker2->next;
    … …  
    168201    }
    169202
    170   Walker2=molecule->start;
     203  Walker2=mol->start;
    171204
    172205  while (Walker2.nr != int(Storage[0]))
    … …  
    181214
    182215  Find_next_suitable_point(Walker, Walker2, Candidate, 0, helper, Oben, Storage, Radius);
     216  Walker3 = mol->start;
     217  while (Walker3.nr != int(Storage[0]))
     218    {
     219      Walker3 = Walker3->next;
     220    }
    183221
    184222  //Starting Triangle is Walker, Walker2, index Storage[0]
    185223
    186 }
    187 
    188 
    189 void Find_non_convex_border()
    190 {
    191 
    192 }
     224  AddPoint(Walker);
     225  AddPoint(Walker2);
     226  AddPoint(Walker3);
     227
     228  BPS[0] = BoundaryPointSet(Walker);
     229  BPS[1] = BoundaryPointSet(Walker2);
     230  BLS[0] = new class BoundaryLineSet(BPS , LinesOnBoundaryCount);
     231  BPS[0] = Walker;
     232  BPS[1] = Walker3;
     233  BLS[1] = new class BoundaryLineSet(BPS , LinesOnBoundaryCount);
     234  BPS[0] = Walker;
     235  BPS[1] = Walker2;
     236  BLS[2] = new class BoundaryLineSet(BPS , LinesOnBoundaryCount); 
     237
     238  BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
     239  TrianglesOnBoundary.insert( TrianglePair(TrianglesOnBoundaryCount, BTS) );
     240  TrianglesOnBoundaryCount++;
     241
     242  for(int i=0;i<NDIM;i++)
     243    {
     244      LinesOnBoundary.insert( LinePair(LinesOnBoundaryCount, BTS->lines[i]) );
     245      LinesOnBoundaryCount++;
     246    }
     247
     248}
     249
     250
     251void Find_non_convex_border(Tesselation Tess, molecule mol) // this needs input of type molecule
     252{
     253
     254  Tess.Find_starting_triangle(mol);
     255
     256  for (LineMap::iterator baseline = LinesOnBoundary.begin(); baseline != LinesOnBoundary.end(); baseline++)
     257    if (baseline->second->TrianglesCount == 1)
     258      {
     259        Find_next_suitable_triangle(mol, baseline->second, baseline->second->triangles.begin()->second); //the line is there, so there is a triangle, but only one.
     260
     261      }
     262    else
     263      {
     264        printf("There is a line with %d triangles adjacent", baseline->second->TrianglesCount);
     265      }
     266}
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