Changes in / [bdb143:b2531f]


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  • src/Legacy/oldmenu.cpp

    rbdb143 rb2531f  
    1010
    1111#include "Legacy/oldmenu.hpp"
    12 #include "analysis_bonds.hpp"
    1312#include "analysis_correlation.hpp"
    1413#include "World.hpp"
    … …  
    510509  Log() << Verbose(0) << " f - calculate temperature from current velocity" << endl;
    511510  Log() << Verbose(0) << " g - output all temperatures per step from velocities" << endl;
    512   Log() << Verbose(0) << " h - count the number of hydrogen bonds" << endl;
    513511  Log() << Verbose(0) << "all else - go back" << endl;
    514512  Log() << Verbose(0) << "===============================================" << endl;
    … …  
    599597        output->close();
    600598        delete(output);
    601       }
    602       break;
    603     case 'h':
    604       {
    605         int Z1;
    606         cout << "Please enter first interface element: ";
    607         cin >> Z1;
    608         const element * InterfaceElement = World::getInstance().getPeriode()->FindElement(Z1);
    609         int Z2;
    610         cout << "Please enter second interface element: ";
    611         cin >> Z2;
    612         const element * InterfaceElement2 = World::getInstance().getPeriode()->FindElement(Z2);
    613         cout << endl << "There are " << CountHydrogenBridgeBonds(World::getInstance().getMolecules(), InterfaceElement, InterfaceElement2) << " hydrogen bridges with connections to " << (InterfaceElement != 0 ? InterfaceElement->name : "None") << " and " << (InterfaceElement2 != 0 ? InterfaceElement2->name : "None") << "." << endl;
    614599      }
    615600      break;

  • src/analysis_bonds.cpp

    rbdb143 rb2531f  
    121121 * \param *molecules molecules to count bonds
    122122 * \param *InterfaceElement or NULL
    123  * \param *Interface2Element or NULL
    124  */
    125 int CountHydrogenBridgeBonds(MoleculeListClass *molecules, const element * InterfaceElement = NULL, const element * Interface2Element = NULL)
     123 */
     124int CountHydrogenBridgeBonds(MoleculeListClass *molecules, const element * InterfaceElement = NULL)
    126125{
    127126  int count = 0;
    … …  
    129128  double Otherangle = 0.;
    130129  bool InterfaceFlag = false;
    131   bool Interface2Flag = false;
    132130  bool OtherHydrogenFlag = true;
    133131  for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin();MolWalker != molecules->ListOfMolecules.end(); ++MolWalker) {
    … …  
    147145              OtherHydrogens = 0;
    148146              InterfaceFlag = (InterfaceElement == NULL);
    149               Interface2Flag = (Interface2Element == NULL);
    150147              for (BondList::const_iterator BondRunner = (*Runner)->ListOfBonds.begin(); BondRunner != (*Runner)->ListOfBonds.end(); BondRunner++) {
    151148                atom * const OtherAtom = (*BondRunner)->GetOtherAtom(*Runner);
    … …  
    158155                }
    159156                InterfaceFlag = InterfaceFlag || (OtherAtom->type == InterfaceElement);
    160                 Interface2Flag = Interface2Flag || (OtherAtom->type == Interface2Element);
    161157              }
    162158              DoLog(1) && (Log() << Verbose(1) << "Otherangle is " << Otherangle << " for " << OtherHydrogens << " hydrogens." << endl);
    … …  
    172168                  break;
    173169              }
    174               if (InterfaceFlag && Interface2Flag && OtherHydrogenFlag) {
     170              if (InterfaceFlag && OtherHydrogenFlag) {
    175171                // on this element (Walker) we check for bond to hydrogen, i.e. part of water molecule
    176172                for (BondList::const_iterator BondRunner = (*Walker)->ListOfBonds.begin(); BondRunner != (*Walker)->ListOfBonds.end(); BondRunner++) {

  • src/analysis_bonds.hpp

    rbdb143 rb2531f  
    3333void MinMeanMaxBondDistanceBetweenElements(const molecule *mol, const element *type1, const element *type2, double &Min, double &Mean, double &Max);
    3434
    35 int CountHydrogenBridgeBonds(MoleculeListClass * const molecules, const element * InterfaceElement, const element * Interface2Element);
     35int CountHydrogenBridgeBonds(MoleculeListClass * const molecules, const element * InterfaceElement);
    3636int CountBondsOfTwo(MoleculeListClass * const molecules, const element * const first, const element * const second);
    3737int CountBondsOfThree(MoleculeListClass * const molecules, const element * const first, const element * const second, const element * const third);

  • src/boundary.cpp

    rbdb143 rb2531f  
    10041004//  // Purges surplus triangles.
    10051005//  TesselStruct->RemoveDegeneratedTriangles();
    1006 //
    1007 //  // check envelope for consistency
    1008 //  status = CheckListOfBaselines(TesselStruct);
     1006
     1007  // check envelope for consistency
     1008  status = CheckListOfBaselines(TesselStruct);
    10091009
    10101010  cout << "before correction" << endl;

  • src/builder.cpp

    rbdb143 rb2531f  
    6363#include "molecule.hpp"
    6464#include "periodentafel.hpp"
    65 #include "tesselationhelpers.hpp"
    6665#include "UIElements/UIFactory.hpp"
    6766#include "UIElements/TextUI/TextUIFactory.hpp"

  • src/tesselation.cpp

    rbdb143 rb2531f  
    231231{
    232232  Info FunctionInfo(__func__);
    233   double angle = CalculateConvexity();
    234   if (angle > -MYEPSILON) {
    235     DoLog(0) && (Log() << Verbose(0) << "ACCEPT: Angle is greater than pi: convex." << endl);
    236     return true;
    237   } else {
    238     DoLog(0) && (Log() << Verbose(0) << "REJECT: Angle is less than pi: concave." << endl);
    239     return false;
    240   }
    241 }
    242 
    243 
    244 /** Calculates the angle between two triangles with respect to their normal vector.
    245  * We sum the two angles of each height vector with respect to the center of the baseline.
    246  * \return angle > 0 then convex, if < 0 then concave
    247  */
    248 double BoundaryLineSet::CalculateConvexity() const
    249 {
    250   Info FunctionInfo(__func__);
    251233  Vector BaseLineCenter, BaseLineNormal, BaseLine, helper[2], NormalCheck;
    252234  // get the two triangles
    … …  
    297279  BaseLineNormal.Scale(-1.);
    298280  double angle = GetAngle(helper[0], helper[1], BaseLineNormal);
    299   return (angle - M_PI);
     281  if ((angle - M_PI) > -MYEPSILON) {
     282    DoLog(0) && (Log() << Verbose(0) << "ACCEPT: Angle is greater than pi: convex." << endl);
     283    return true;
     284  } else {
     285    DoLog(0) && (Log() << Verbose(0) << "REJECT: Angle is less than pi: concave." << endl);
     286    return false;
     287  }
    300288}
    301289
    … …  
    316304/** Returns other endpoint of the line.
    317305 * \param *point other endpoint
    318  * \return NULL - if endpoint not contained in BoundaryLineSet::lines, or pointer to BoundaryPointSet otherwise
     306 * \return NULL - if endpoint not contained in BoundaryLineSet, or pointer to BoundaryPointSet otherwise
    319307 */
    320308class BoundaryPointSet *BoundaryLineSet::GetOtherEndpoint(const BoundaryPointSet * const point) const
    … …  
    327315  else
    328316    return NULL;
    329 }
    330 ;
    331 
    332 /** Returns other triangle of the line.
    333  * \param *point other endpoint
    334  * \return NULL - if triangle not contained in BoundaryLineSet::triangles, or pointer to BoundaryTriangleSet otherwise
    335  */
    336 class BoundaryTriangleSet *BoundaryLineSet::GetOtherTriangle(const BoundaryTriangleSet * const triangle) const
    337 {
    338   Info FunctionInfo(__func__);
    339   if (triangles.size() == 2) {
    340     for (TriangleMap::const_iterator TriangleRunner = triangles.begin(); TriangleRunner != triangles.end(); ++TriangleRunner)
    341       if (TriangleRunner->second != triangle)
    342         return TriangleRunner->second;
    343   }
    344   return NULL;
    345317}
    346318;
    … …  
    689661;
    690662
    691 /** Returns the baseline which does not contain the given boundary point \a *point.
    692  * \param *point endpoint which is neither endpoint of the desired line
    693  * \return pointer to desired third baseline
    694  */
    695 class BoundaryLineSet *BoundaryTriangleSet::GetThirdLine(const BoundaryPointSet * const point) const
    696 {
    697   Info FunctionInfo(__func__);
    698   // sanity check
    699   if (!ContainsBoundaryPoint(point))
    700     return NULL;
    701   for (int i = 0; i < 3; i++)
    702     if (!lines[i]->ContainsBoundaryPoint(point))
    703       return lines[i];
    704   // actually, that' impossible :)
    705   return NULL;
    706 }
    707 ;
    708 
    709663/** Calculates the center point of the triangle.
    710664 * Is third of the sum of all endpoints.
    … …  
    11561110    TesselPointList *ListofPoints = LC->GetPointsInsideSphere(RADIUS, (*VRunner));
    11571111
    1158     DoLog(1) && (Log() << Verbose(1) << "The following atoms are inside sphere at " << (*VRunner) << ":" << endl);
     1112    DoLog(1) && (Log() << Verbose(1) << "The following atoms are inside sphere at " << OtherOptCenter << ":" << endl);
    11591113    for (TesselPointList::const_iterator Runner = ListofPoints->begin(); Runner != ListofPoints->end(); ++Runner)
    1160       DoLog(1) && (Log() << Verbose(1) << "  " << *(*Runner) << " with distance " << (*Runner)->node->distance(*(*VRunner)) << "." << endl);
     1114      DoLog(1) && (Log() << Verbose(1) << "  " << *(*Runner) << " with distance " << (*Runner)->node->distance(OtherOptCenter) << "." << endl);
    11611115
    11621116    // remove baseline's endpoints and candidates
    … …  
    11741128      DoeLog(1) && (eLog() << Verbose(1) << "External atoms inside of sphere at " << *(*VRunner) << ":" << endl);
    11751129      for (TesselPointList::const_iterator Runner = ListofPoints->begin(); Runner != ListofPoints->end(); ++Runner)
    1176         DoeLog(1) && (eLog() << Verbose(1) << "  " << *(*Runner) << " at distance " << setprecision(13) << (*Runner)->node->distance(*(*VRunner)) << setprecision(6) << "." << endl);
    1177 
    1178       // check with animate_sphere.tcl VMD script
    1179       if (ThirdPoint != NULL) {
    1180         DoeLog(1) && (eLog() << Verbose(1) << "Check by: animate_sphere 0 " << BaseLine->endpoints[0]->Nr + 1 << " " << BaseLine->endpoints[1]->Nr + 1 << " " << ThirdPoint->Nr + 1 << " " << RADIUS << " " << OldCenter[0] << " " << OldCenter[1] << " " << OldCenter[2] << " " << (*VRunner)->at(0) << " " << (*VRunner)->at(1) << " " << (*VRunner)->at(2) << endl);
    1181       } else {
    1182         DoeLog(1) && (eLog() << Verbose(1) << "Check by: ... missing third point ..." << endl);
    1183         DoeLog(1) && (eLog() << Verbose(1) << "Check by: animate_sphere 0 " << BaseLine->endpoints[0]->Nr + 1 << " " << BaseLine->endpoints[1]->Nr + 1 << " ??? " << RADIUS << " " << OldCenter[0] << " " << OldCenter[1] << " " << OldCenter[2] << " " << (*VRunner)->at(0) << " " << (*VRunner)->at(1) << " " << (*VRunner)->at(2) << endl);
    1184       }
     1130        DoeLog(1) && (eLog() << Verbose(1) << "  " << *(*Runner) << endl);
    11851131    }
    11861132    delete (ListofPoints);
    11871133
     1134    // check with animate_sphere.tcl VMD script
     1135    if (ThirdPoint != NULL) {
     1136      DoLog(1) && (Log() << Verbose(1) << "Check by: animate_sphere 0 " << BaseLine->endpoints[0]->Nr + 1 << " " << BaseLine->endpoints[1]->Nr + 1 << " " << ThirdPoint->Nr + 1 << " " << RADIUS << " " << OldCenter[0] << " " << OldCenter[1] << " " << OldCenter[2] << " " << (*VRunner)->at(0) << " " << (*VRunner)->at(1) << " " << (*VRunner)->at(2) << endl);
     1137    } else {
     1138      DoLog(1) && (Log() << Verbose(1) << "Check by: ... missing third point ..." << endl);
     1139      DoLog(1) && (Log() << Verbose(1) << "Check by: animate_sphere 0 " << BaseLine->endpoints[0]->Nr + 1 << " " << BaseLine->endpoints[1]->Nr + 1 << " ??? " << RADIUS << " " << OldCenter[0] << " " << OldCenter[1] << " " << OldCenter[2] << " " << (*VRunner)->at(0) << " " << (*VRunner)->at(1) << " " << (*VRunner)->at(2) << endl);
     1140    }
    11881141  }
    11891142  return flag;
    … …  
    33373290                        }
    33383291                      } else {
    3339                         DoeLog(0) && (eLog() << Verbose(1) << "REJECT: Distance to center of circumcircle is not the same from each corner of the triangle: " << fabs(radius - otherradius) << endl);
     3292                        DoLog(1) && (Log() << Verbose(1) << "REJECT: Distance to center of circumcircle is not the same from each corner of the triangle: " << fabs(radius - otherradius) << endl);
    33403293                      }
    33413294                    } else {
    … …  
    46374590
    46384591  DoLog(0) && (Log() << Verbose(0) << "FindAllDegeneratedTriangles() found " << DegeneratedTriangles->size() << " triangles:" << endl);
    4639   for (IndexToIndex::iterator it = DegeneratedTriangles->begin(); it != DegeneratedTriangles->end(); it++)
     4592  IndexToIndex::iterator it;
     4593  for (it = DegeneratedTriangles->begin(); it != DegeneratedTriangles->end(); it++)
    46404594    DoLog(0) && (Log() << Verbose(0) << (*it).first << " => " << (*it).second << endl);
    46414595
    … …  
    46554609  int count = 0;
    46564610
    4657   // iterate over all degenerated triangles
    4658   for (IndexToIndex::iterator TriangleKeyRunner = DegeneratedTriangles->begin(); !DegeneratedTriangles->empty(); TriangleKeyRunner = DegeneratedTriangles->begin()) {
    4659     DoLog(0) && (Log() << Verbose(0) << "Checking presence of triangles " << TriangleKeyRunner->first << " and " << TriangleKeyRunner->second << "." << endl);
    4660     // both ways are stored in the map, only use one
    4661     if (TriangleKeyRunner->first > TriangleKeyRunner->second)
    4662       continue;
    4663 
    4664     // determine from the keys in the map the two _present_ triangles
     4611  for (IndexToIndex::iterator TriangleKeyRunner = DegeneratedTriangles->begin(); TriangleKeyRunner != DegeneratedTriangles->end(); ++TriangleKeyRunner) {
    46654612    finder = TrianglesOnBoundary.find(TriangleKeyRunner->first);
    46664613    if (finder != TrianglesOnBoundary.end())
    46674614      triangle = finder->second;
    46684615    else
    4669       continue;
     4616      break;
    46704617    finder = TrianglesOnBoundary.find(TriangleKeyRunner->second);
    46714618    if (finder != TrianglesOnBoundary.end())
    46724619      partnerTriangle = finder->second;
    46734620    else
    4674       continue;
    4675 
    4676     // determine which lines are shared by the two triangles
     4621      break;
     4622
    46774623    bool trianglesShareLine = false;
    46784624    for (int i = 0; i < 3; ++i)

  • src/tesselation.hpp

    rbdb143 rb2531f  
    138138    bool ContainsBoundaryPoint(const BoundaryPointSet * const point) const;
    139139    bool CheckConvexityCriterion() const;
    140     double CalculateConvexity() const;
    141140    class BoundaryPointSet *GetOtherEndpoint(const BoundaryPointSet * const point) const;
    142     class BoundaryTriangleSet *GetOtherTriangle(const BoundaryTriangleSet * const triangle) const;
    143141
    144142    class BoundaryPointSet *endpoints[2];
    … …  
    166164    bool ContainsBoundaryPoint(const TesselPoint * const point) const;
    167165    class BoundaryPointSet *GetThirdEndpoint(const BoundaryLineSet * const line) const;
    168     class BoundaryLineSet *GetThirdLine(const BoundaryPointSet * const point) const;
    169166    bool IsPresentTupel(const BoundaryPointSet * const Points[3]) const;
    170167    bool IsPresentTupel(const BoundaryTriangleSet * const T) const;

  • src/tesselationhelpers.cpp

    rbdb143 rb2531f  
    1212#include "info.hpp"
    1313#include "linkedcell.hpp"
    14 #include "linearsystemofequations.hpp"
    1514#include "log.hpp"
    1615#include "tesselation.hpp"
    … …  
    186185  beta = M_PI - SideC.Angle(SideA);
    187186  gamma = M_PI - SideA.Angle(SideB);
    188   Log() << Verbose(1) << "INFO: alpha = " << alpha/M_PI*180. << ", beta = " << beta/M_PI*180. << ", gamma = " << gamma/M_PI*180. << "." << endl;
     187  //Log() << Verbose(1) << "INFO: alpha = " << alpha/M_PI*180. << ", beta = " << beta/M_PI*180. << ", gamma = " << gamma/M_PI*180. << "." << endl;
    189188  if (fabs(M_PI - alpha - beta - gamma) > HULLEPSILON) {
    190189    DoeLog(2) && (eLog()<< Verbose(2) << "GetCenterofCircumcircle: Sum of angles " << (alpha+beta+gamma)/M_PI*180. << " > 180 degrees by " << fabs(M_PI - alpha - beta - gamma)/M_PI*180. << "!" << endl);
    … …  
    199198  (*Center) += helper;
    200199  Center->Scale(1./(sin(2.*alpha) + sin(2.*beta) + sin(2.*gamma)));
    201   Log() << Verbose(1) << "INFO: Center (1st algo) is at " << *Center << "." << endl;
    202 
    203 //  LinearSystemOfEquations LSofEq(NDIM,NDIM);
    204 //  double *matrix = new double[NDIM*NDIM];
    205 //  matrix[0] = 0.;
    206 //  matrix[1] = a.DistanceSquared(b);
    207 //  matrix[2] = a.DistanceSquared(c);
    208 //  matrix[3] = a.DistanceSquared(b);
    209 //  matrix[4] = 0.;
    210 //  matrix[5] = b.DistanceSquared(c);
    211 //  matrix[6] = a.DistanceSquared(c);
    212 //  matrix[7] = b.DistanceSquared(c);
    213 //  matrix[8] = 0.;
    214 //  cout << "Matrix is: ";
    215 //  for (int i=0;i<NDIM*NDIM;i++)
    216 //    cout << matrix[i] << "\t";
    217 //  cout << endl;
    218 //  LSofEq.SetA(matrix);
    219 //  delete[](matrix);
    220 //  LSofEq.Setb(new Vector(1.,1.,1.));
    221 //  LSofEq.SetSymmetric(true);
    222 //  helper.Zero();
    223 //  if (!LSofEq.GetSolutionAsVector(helper)) {
    224 //    DoLog(0) && (eLog()<< Verbose(0) << "Could not solve the linear system in GetCenterofCircumCircle()!" << endl);
    225 //  }
    226 //  cout << "Solution is " << helper << endl;
    227   // is equivalent to the three lines below
    228   helper[0] = SideA.NormSquared()*(SideB.NormSquared()+SideC.NormSquared() - SideA.NormSquared());
    229   helper[1] = SideB.NormSquared()*(SideC.NormSquared()+SideA.NormSquared() - SideB.NormSquared());
    230   helper[2] = SideC.NormSquared()*(SideA.NormSquared()+SideB.NormSquared() - SideC.NormSquared());
    231 
    232   Center->Zero();
    233   *Center += helper[0] * a;
    234   *Center += helper[1] * b;
    235   *Center += helper[2] * c;
    236   Center->Scale(1./(helper[0]+helper[1]+helper[2]));
    237   Log() << Verbose(1) << "INFO: Center (2nd algo) is at " << *Center << "." << endl;
    238200};
    239201
    … …  
    457419/** Calculates the volume of a general tetraeder.
    458420 * \param *a first vector
    459  * \param *b second vector
    460  * \param *c third vector
    461  * \param *d fourth vector
     421 * \param *a first vector
     422 * \param *a first vector
     423 * \param *a first vector
    462424 * \return \f$ \frac{1}{6} \cdot ((a-d) \times (a-c) \cdot  (a-b)) \f$
    463425 */
    … …  
    477439  volume = 1./6. * fabs(Point.ScalarProduct(TetraederVector[2]));
    478440  return volume;
    479 };
    480 
    481 /** Calculates the area of a general triangle.
    482  * We use the Heron's formula of area, [Bronstein, S. 138]
    483  * \param &A first vector
    484  * \param &B second vector
    485  * \param &C third vector
    486  * \return \f$ \frac{1}{6} \cdot ((a-d) \times (a-c) \cdot  (a-b)) \f$
    487  */
    488 double CalculateAreaofGeneralTriangle(const Vector &A, const Vector &B, const Vector &C)
    489 {
    490   Info FunctionInfo(__func__);
    491 
    492   const double sidea = B.distance(C);
    493   const double sideb = A.distance(C);
    494   const double sidec = A.distance(B);
    495   const double s = (sidea+sideb+sidec)/2.;
    496 
    497   const double area = sqrt(s*(s-sidea)*(s-sideb)*(s-sidec));
    498   return area;
    499441};
    500442
    … …  
    940882  class BoundaryPointSet *point = NULL;
    941883  class BoundaryLineSet *line = NULL;
    942   class BoundaryTriangleSet *triangle = NULL;
    943   double ConcavityPerLine = 0.;
    944   double ConcavityPerTriangle = 0.;
    945   double area = 0.;
    946   double totalarea = 0.;
    947 
     884
     885  // calculate remaining concavity
    948886  for (PointMap::const_iterator PointRunner = TesselStruct->PointsOnBoundary.begin(); PointRunner != TesselStruct->PointsOnBoundary.end(); PointRunner++) {
    949887    point = PointRunner->second;
    950888    DoLog(1) && (Log() << Verbose(1) << "INFO: Current point is " << *point << "." << endl);
    951 
    952     // calculate mean concavity over all connected line
    953     ConcavityPerLine = 0.;
     889    point->value = 0;
    954890    for (LineMap::iterator LineRunner = point->lines.begin(); LineRunner != point->lines.end(); LineRunner++) {
    955891      line = LineRunner->second;
    956892      //Log() << Verbose(1) << "INFO: Current line of point " << *point << " is " << *line << "." << endl;
    957       ConcavityPerLine -= line->CalculateConvexity();
    958     }
    959     ConcavityPerLine /= point->lines.size();
    960 
    961     // weigh with total area of the surrounding triangles
    962     totalarea  = 0.;
    963     TriangleSet *triangles = TesselStruct->GetAllTriangles(PointRunner->second);
    964     for (TriangleSet::iterator TriangleRunner = triangles->begin(); TriangleRunner != triangles->end(); ++TriangleRunner) {
    965       totalarea += CalculateAreaofGeneralTriangle(*(*TriangleRunner)->endpoints[0]->node->node, *(*TriangleRunner)->endpoints[1]->node->node, *(*TriangleRunner)->endpoints[2]->node->node);
    966     }
    967     ConcavityPerLine *= totalarea;
    968 
    969     // calculate mean concavity over all attached triangles
    970     ConcavityPerTriangle = 0.;
    971     for (TriangleSet::const_iterator TriangleRunner = triangles->begin(); TriangleRunner != triangles->end(); ++TriangleRunner) {
    972       line = (*TriangleRunner)->GetThirdLine(PointRunner->second);
    973       triangle = line->GetOtherTriangle(*TriangleRunner);
    974       area = CalculateAreaofGeneralTriangle(*triangle->endpoints[0]->node->node, *triangle->endpoints[1]->node->node, *triangle->endpoints[2]->node->node);
    975       area += CalculateAreaofGeneralTriangle(*(*TriangleRunner)->endpoints[0]->node->node, *(*TriangleRunner)->endpoints[1]->node->node, *(*TriangleRunner)->endpoints[2]->node->node);
    976       area *= -line->CalculateConvexity();
    977       if (area > 0)
    978         ConcavityPerTriangle += area;
    979 //      else
    980 //        ConcavityPerTriangle -= area;
    981     }
    982     ConcavityPerTriangle /= triangles->size()/totalarea;
    983     delete(triangles);
    984 
    985     // add up
    986     point->value = ConcavityPerLine + ConcavityPerTriangle;
    987   }
    988 };
    989 
    990 
    991 
    992 /** Calculates the concavity for each of the BoundaryPointSet's in a Tesselation.
    993  * Sets BoundaryPointSet::value equal to the nearest distance to convex envelope.
    994  * \param *out output stream for debugging
    995  * \param *TesselStruct pointer to Tesselation structure
    996  * \param *Convex pointer to convex Tesselation structure as reference
    997  */
    998 void CalculateConstrictionPerBoundaryPoint(const Tesselation * const TesselStruct, const Tesselation * const Convex)
    999 {
    1000   Info FunctionInfo(__func__);
    1001   double distance = 0.;
    1002 
    1003   for (PointMap::const_iterator PointRunner = TesselStruct->PointsOnBoundary.begin(); PointRunner != TesselStruct->PointsOnBoundary.end(); PointRunner++) {
    1004     DoeLog(1) && (eLog() << Verbose(1) << "INFO: Current point is " << * PointRunner->second << "." << endl);
    1005 
    1006     distance = 0.;
    1007     for (TriangleMap::const_iterator TriangleRunner = Convex->TrianglesOnBoundary.begin(); TriangleRunner != Convex->TrianglesOnBoundary.end(); TriangleRunner++) {
    1008       const double CurrentDistance = Convex->GetDistanceSquaredToTriangle(*PointRunner->second->node->node, TriangleRunner->second);
    1009       if (CurrentDistance < distance)
    1010         distance = CurrentDistance;
    1011     }
    1012 
    1013     PointRunner->second->value = distance;
    1014   }
    1015 };
     893      if (!line->CheckConvexityCriterion())
     894        point->value += 1;
     895    }
     896  }
     897};
     898
    1016899
    1017900/** Checks whether each BoundaryLineSet in the Tesselation has two triangles.

  • src/tesselationhelpers.hpp

    rbdb143 rb2531f  
    4343/********************************************** definitions *********************************/
    4444
    45 #define HULLEPSILON 1e-9 //!< TODO: Get rid of HULLEPSILON, points to numerical instabilities
     45#define HULLEPSILON 1e-10
    4646
    4747/********************************************** declarations *******************************/
    … …  
    5555bool existsIntersection(const Vector &point1, const Vector &point2, const Vector &point3, const Vector &point4);
    5656double CalculateVolumeofGeneralTetraeder(const Vector &a, const Vector &b, const Vector &c, const Vector &d);
    57 double CalculateAreaofGeneralTriangle(const Vector &A, const Vector &B, const Vector &C);
    5857double GetAngle(const Vector &point, const Vector &reference, const Vector &OrthogonalVector);
    5958
    … …  
    6968void WriteVrmlFile(ofstream * const vrmlfile, const Tesselation * const Tess, const PointCloud * const cloud);
    7069void CalculateConcavityPerBoundaryPoint(const Tesselation * const TesselStruct);
    71 void CalculateConstrictionPerBoundaryPoint(const Tesselation * const TesselStruct, const Tesselation * const Convex);
    7270double DistanceToTrianglePlane(const Vector *x, const BoundaryTriangleSet * const triangle);
    7371

  • src/unittests/CountBondsUnitTest.cpp

    rbdb143 rb2531f  
    154154  Translator  = Vector(3,0,0);
    155155  TestMolecule2->Translate(&Translator);
    156   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
    157   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, oxygen, NULL) );
     156  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
     157  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, oxygen) );
    158158  //OutputTestMolecule(TestMolecule2, "testmolecule2-1.xyz");
    159159  Translator = Vector(-3,0,0);
    … …  
    163163  Translator = Vector(0,3,0);
    164164  TestMolecule2->Translate(&Translator);
    165   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
     165  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
    166166  //OutputTestMolecule(TestMolecule2, "testmolecule2-2.xyz");
    167167  Translator = Vector(0,-3,0);
    … …  
    172172  TestMolecule2->Scale((const double ** const)&mirror);
    173173  TestMolecule2->Translate(&Translator);
    174   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
     174  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
    175175  //OutputTestMolecule(TestMolecule2, "testmolecule2-3.xyz");
    176176  Translator = Vector(0,3,0);
    … …  
    181181  Translator = Vector(2,1,0);
    182182  TestMolecule2->Translate(&Translator);
    183   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
     183  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
    184184  //OutputTestMolecule(TestMolecule2, "testmolecule2-4.xyz");
    185185  Translator = Vector(-2,-1,0);
    … …  
    189189  Translator = Vector(0,0,3);
    190190  TestMolecule2->Translate(&Translator);
    191   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
     191  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
    192192  //OutputTestMolecule(TestMolecule2, "testmolecule2-5.xyz");
    193193  Translator = Vector(0,0,-3);
    … …  
    198198  TestMolecule2->Scale((const double ** const)&mirror);
    199199  TestMolecule2->Translate(&Translator);
    200   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
     200  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
    201201  //OutputTestMolecule(TestMolecule2, "testmolecule2-6.xyz");
    202202  Translator = Vector(3,0,0);
    … …  
    208208  TestMolecule2->Scale((const double ** const)&mirror);
    209209  TestMolecule2->Translate(&Translator);
    210   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
     210  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
    211211  //OutputTestMolecule(TestMolecule2, "testmolecule2-7.xyz");
    212212  Translator = Vector(-3,0,0);
    … …  
    219219  TestMolecule2->Translate(&Translator);
    220220  //OutputTestMolecule(TestMolecule2, "testmolecule2-8.xyz");
    221   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
     221  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
    222222  Translator = Vector(0,-3,0);
    223223  TestMolecule2->Translate(&Translator);

  • src/unittests/TestRunnerMain.cpp

    rbdb143 rb2531f  
    1717#include "../../../TestRunnerClient.h"
    1818#include "../../../TestRunnerClient.cpp"
     19#else
     20#include "UnitTestMain.cpp"
     21#endif
    1922
    20 #else
    21 
    22 #include "unittests/UnitTestMain.cpp"
    23 
    24 #endif /* HAVE_ECUT */

  • src/unittests/UnitTestMain.cpp

    rbdb143 rb2531f  
    66 */
    77
     8#include <cppunit/CompilerOutputter.h>
     9#include <cppunit/extensions/TestFactoryRegistry.h>
     10#include <cppunit/ui/text/TestRunner.h>
     11
    812// include config.h
    913#ifdef HAVE_CONFIG_H
    1014#include <config.h>
    1115#endif
    12 
    13 #include <cppunit/CompilerOutputter.h>
    14 #include <cppunit/extensions/TestFactoryRegistry.h>
    15 #include <cppunit/ui/text/TestRunner.h>
    1616
    1717/********************************************** Main routine **************************************/
    … …  
    3535  return wasSucessful ? 0 : 1;
    3636};
    37 

  • tests/Tesselations/heptan/1.5/NonConvexEnvelope-heptan.dat

    rbdb143 rb2531f  
    22VARIABLES = "X" "Y" "Z" "U"
    33ZONE T="heptan", N=23, E=64, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4 -7.27e-07 -1.22006 0.930455 18.7229
    5 -7.27e-07 -1.22006 -0.849545 18.7229
    6 -1.2492 0.921941 0.930455 18.7227
    7 -1.2492 0.921941 -0.849545 18.7227
    8 1.2492 0.921941 -0.849545 18.7222
    9 1.2492 0.921941 0.930455 27.0641
    10 -2.4985 -1.22006 -0.849545 19.9769
    11 -2.4985 -1.22006 0.930455 27.4727
    12 2.4985 -1.22006 0.930455 19.9769
    13 2.4985 -1.22006 -0.849545 27.4727
    14 -4.6377 -0.336759 0.0404545 21.541
    15 -3.7477 0.921941 0.930455 18.8853
    16 -3.7477 0.921941 -0.849545 18.8853
    17 4.6377 -0.336759 0.0404545 10.6618
    18 3.7477 0.921941 -0.849545 18.5406
    19 3.7477 0.921941 0.930455 12.1988
    20 -7.27e-07 -0.590759 0.0404545 23.0174
    21 -1.2492 0.292641 0.0404545 23.0167
    22 1.2492 0.292641 0.0404545 20.1632
    23 -2.4985 -0.590759 0.0404545 18.9798
    24 2.4985 -0.590759 0.0404545 18.9798
    25 -3.7477 0.292641 0.0404545 39.5267
    26 3.7477 0.292641 0.0404545 23.2512
     4-7.27e-07 -1.22006 0.930455 3
     5-7.27e-07 -1.22006 -0.849545 3
     6-1.2492 0.921941 0.930455 3
     7-1.2492 0.921941 -0.849545 3
     81.2492 0.921941 -0.849545 3
     91.2492 0.921941 0.930455 3
     10-2.4985 -1.22006 -0.849545 4
     11-2.4985 -1.22006 0.930455 4
     122.4985 -1.22006 0.930455 4
     132.4985 -1.22006 -0.849545 4
     14-4.6377 -0.336759 0.0404545 6
     15-3.7477 0.921941 0.930455 5
     16-3.7477 0.921941 -0.849545 5
     174.6377 -0.336759 0.0404545 4
     183.7477 0.921941 -0.849545 4
     193.7477 0.921941 0.930455 4
     20-7.27e-07 -0.590759 0.0404545 6
     21-1.2492 0.292641 0.0404545 6
     221.2492 0.292641 0.0404545 6
     23-2.4985 -0.590759 0.0404545 6
     242.4985 -0.590759 0.0404545 6
     25-3.7477 0.292641 0.0404545 12
     263.7477 0.292641 0.0404545 12
    2727
    282814 15 23
    … …  
    38385 18 19
    39394 5 18
    40 6 18 19
    41 3 6 18
    42403 4 18
    43413 4 18
     423 18 19
     433 6 19
    44444 18 22
    45454 13 22
    … …  
    484812 13 22
    494912 13 22
    50 6 19 23
    51 6 16 23
     5016 19 23
     516 16 19
     5214 16 23
     5314 16 23
     549 14 23
     559 16 23
    525611 13 22
    535711 13 22
    … …  
    58628 11 22
    59638 12 22
    60 14 16 23
    61 14 16 23
    62 9 14 23
    63 9 16 23
     644 7 13
     652 4 7
     662 4 5
     672 5 10
     685 10 15
    64693 8 12
    65701 3 8
    … …  
    67721 6 9
    68736 9 16
    69 4 7 13
    70 2 4 7
    71 2 4 5
    72 2 5 10
    73 5 10 15
    747410 14 21
    75759 10 21
    … …  
    84842 17 20
    85852 7 20
     861 17 20
     871 8 20
    86887 8 20
    87897 8 20
    88907 11 20
    89918 11 20
    90 8 17 20
    91 1 8 17

  • tests/Tesselations/heptan/2.5/NonConvexEnvelope-heptan.dat

    rbdb143 rb2531f  
    22VARIABLES = "X" "Y" "Z" "U"
    33ZONE T="heptan", N=16, E=28, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4 -7.27e-07 -1.22006 0.930455 -17.4952
    5 -7.27e-07 -1.22006 -0.849545 -17.4952
    6 -1.2492 0.921941 0.930455 -19.6818
    7 -1.2492 0.921941 -0.849545 -15.323
    8 1.2492 0.921941 -0.849545 -17.495
    9 1.2492 0.921941 0.930455 -17.4951
    10 -2.4985 -1.22006 -0.849545 -13.1263
    11 -2.4985 -1.22006 0.930455 -10.8961
    12 2.4985 -1.22006 0.930455 -13.1263
    13 2.4985 -1.22006 -0.849545 -10.8961
    14 -4.6377 -0.336759 0.0404545 -9.35471
    15 -3.7477 0.921941 0.930455 -9.24444
    16 -3.7477 0.921941 -0.849545 -11.4805
    17 4.6377 -0.336759 0.0404545 -9.35473
    18 3.7477 0.921941 -0.849545 -11.4805
    19 3.7477 0.921941 0.930455 -9.24445
     4-7.27e-07 -1.22006 0.930455 0
     5-7.27e-07 -1.22006 -0.849545 0
     6-1.2492 0.921941 0.930455 0
     7-1.2492 0.921941 -0.849545 0
     81.2492 0.921941 -0.849545 0
     91.2492 0.921941 0.930455 0
     10-2.4985 -1.22006 -0.849545 0
     11-2.4985 -1.22006 0.930455 0
     122.4985 -1.22006 0.930455 0
     132.4985 -1.22006 -0.849545 0
     14-4.6377 -0.336759 0.0404545 0
     15-3.7477 0.921941 0.930455 0
     16-3.7477 0.921941 -0.849545 0
     174.6377 -0.336759 0.0404545 0
     183.7477 0.921941 -0.849545 0
     193.7477 0.921941 0.930455 0
    2020
    212114 15 16
    … …  
    27273 12 13
    282811 12 13
    29 7 11 13
    30 4 7 13
    31 2 4 7
    32 2 4 5
    33 2 5 10
    34 5 10 15
    35 10 14 15
     298 11 12
     303 8 12
     311 3 8
     321 3 6
     331 6 9
     346 9 16
     359 14 16
    36369 10 14
    37372 9 10
    … …  
    40401 7 8
    41417 8 11
    42 9 14 16
    43 6 9 16
    44 1 6 9
    45 1 3 6
    46 1 3 8
    47 3 8 12
    48 8 11 12
     4210 14 15
     435 10 15
     442 5 10
     452 4 5
     462 4 7
     474 7 13
     487 11 13

  • tests/Tesselations/heptan/2/NonConvexEnvelope-heptan.dat

    rbdb143 rb2531f  
    22VARIABLES = "X" "Y" "Z" "U"
    33ZONE T="heptan", N=16, E=28, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4 -7.27e-07 -1.22006 0.930455 -17.4952
    5 -7.27e-07 -1.22006 -0.849545 -17.4952
    6 -1.2492 0.921941 0.930455 -19.6818
    7 -1.2492 0.921941 -0.849545 -15.323
    8 1.2492 0.921941 -0.849545 -17.495
    9 1.2492 0.921941 0.930455 -17.4951
    10 -2.4985 -1.22006 -0.849545 -13.1263
    11 -2.4985 -1.22006 0.930455 -10.8961
    12 2.4985 -1.22006 0.930455 -13.1263
    13 2.4985 -1.22006 -0.849545 -10.8961
    14 -4.6377 -0.336759 0.0404545 -9.35471
    15 -3.7477 0.921941 0.930455 -9.24444
    16 -3.7477 0.921941 -0.849545 -11.4805
    17 4.6377 -0.336759 0.0404545 -9.35473
    18 3.7477 0.921941 -0.849545 -11.4805
    19 3.7477 0.921941 0.930455 -9.24445
     4-7.27e-07 -1.22006 0.930455 0
     5-7.27e-07 -1.22006 -0.849545 0
     6-1.2492 0.921941 0.930455 0
     7-1.2492 0.921941 -0.849545 0
     81.2492 0.921941 -0.849545 0
     91.2492 0.921941 0.930455 0
     10-2.4985 -1.22006 -0.849545 0
     11-2.4985 -1.22006 0.930455 0
     122.4985 -1.22006 0.930455 0
     132.4985 -1.22006 -0.849545 0
     14-4.6377 -0.336759 0.0404545 0
     15-3.7477 0.921941 0.930455 0
     16-3.7477 0.921941 -0.849545 0
     174.6377 -0.336759 0.0404545 0
     183.7477 0.921941 -0.849545 0
     193.7477 0.921941 0.930455 0
    2020
    212114 15 16
    … …  
    27273 12 13
    282811 12 13
    29 7 11 13
    30 4 7 13
    31 2 4 7
    32 2 4 5
    33 2 5 10
    34 5 10 15
    35 10 14 15
     298 11 12
     303 8 12
     311 3 8
     321 3 6
     331 6 9
     346 9 16
     359 14 16
    36369 10 14
    37372 9 10
    … …  
    40401 7 8
    41417 8 11
    42 9 14 16
    43 6 9 16
    44 1 6 9
    45 1 3 6
    46 1 3 8
    47 3 8 12
    48 8 11 12
     4210 14 15
     435 10 15
     442 5 10
     452 4 5
     462 4 7
     474 7 13
     487 11 13

  • tests/Tesselations/heptan/25/NonConvexEnvelope-heptan.dat

    rbdb143 rb2531f  
    22VARIABLES = "X" "Y" "Z" "U"
    33ZONE T="heptan", N=16, E=28, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4 -7.27e-07 -1.22006 0.930455 -17.4952
    5 -7.27e-07 -1.22006 -0.849545 -17.4952
    6 -1.2492 0.921941 0.930455 -19.6818
    7 -1.2492 0.921941 -0.849545 -15.323
    8 1.2492 0.921941 -0.849545 -17.495
    9 1.2492 0.921941 0.930455 -17.4951
    10 -2.4985 -1.22006 -0.849545 -13.1263
    11 -2.4985 -1.22006 0.930455 -10.8961
    12 2.4985 -1.22006 0.930455 -13.1263
    13 2.4985 -1.22006 -0.849545 -10.8961
    14 -4.6377 -0.336759 0.0404545 -9.35471
    15 -3.7477 0.921941 0.930455 -9.24444
    16 -3.7477 0.921941 -0.849545 -11.4805
    17 4.6377 -0.336759 0.0404545 -9.35473
    18 3.7477 0.921941 -0.849545 -11.4805
    19 3.7477 0.921941 0.930455 -9.24445
     4-7.27e-07 -1.22006 0.930455 0
     5-7.27e-07 -1.22006 -0.849545 0
     6-1.2492 0.921941 0.930455 0
     7-1.2492 0.921941 -0.849545 0
     81.2492 0.921941 -0.849545 0
     91.2492 0.921941 0.930455 0
     10-2.4985 -1.22006 -0.849545 0
     11-2.4985 -1.22006 0.930455 0
     122.4985 -1.22006 0.930455 0
     132.4985 -1.22006 -0.849545 0
     14-4.6377 -0.336759 0.0404545 0
     15-3.7477 0.921941 0.930455 0
     16-3.7477 0.921941 -0.849545 0
     174.6377 -0.336759 0.0404545 0
     183.7477 0.921941 -0.849545 0
     193.7477 0.921941 0.930455 0
    2020
    212114 15 16
    … …  
    27273 12 13
    282811 12 13
    29 7 11 13
    30 4 7 13
    31 2 4 7
    32 2 4 5
    33 2 5 10
    34 5 10 15
    35 10 14 15
     298 11 12
     303 8 12
     311 3 8
     321 3 6
     331 6 9
     346 9 16
     359 14 16
    36369 10 14
    37372 9 10
    … …  
    40401 7 8
    41417 8 11
    42 9 14 16
    43 6 9 16
    44 1 6 9
    45 1 3 6
    46 1 3 8
    47 3 8 12
    48 8 11 12
     4210 14 15
     435 10 15
     442 5 10
     452 4 5
     462 4 7
     474 7 13
     487 11 13

  • tests/Tesselations/heptan/3.5/NonConvexEnvelope-heptan.dat

    rbdb143 rb2531f  
    22VARIABLES = "X" "Y" "Z" "U"
    33ZONE T="heptan", N=16, E=28, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4 -7.27e-07 -1.22006 0.930455 -17.4952
    5 -7.27e-07 -1.22006 -0.849545 -17.4952
    6 -1.2492 0.921941 0.930455 -19.6818
    7 -1.2492 0.921941 -0.849545 -15.323
    8 1.2492 0.921941 -0.849545 -17.495
    9 1.2492 0.921941 0.930455 -17.4951
    10 -2.4985 -1.22006 -0.849545 -13.1263
    11 -2.4985 -1.22006 0.930455 -10.8961
    12 2.4985 -1.22006 0.930455 -13.1263
    13 2.4985 -1.22006 -0.849545 -10.8961
    14 -4.6377 -0.336759 0.0404545 -9.35471
    15 -3.7477 0.921941 0.930455 -9.24444
    16 -3.7477 0.921941 -0.849545 -11.4805
    17 4.6377 -0.336759 0.0404545 -9.35473
    18 3.7477 0.921941 -0.849545 -11.4805
    19 3.7477 0.921941 0.930455 -9.24445
     4-7.27e-07 -1.22006 0.930455 0
     5-7.27e-07 -1.22006 -0.849545 0
     6-1.2492 0.921941 0.930455 0
     7-1.2492 0.921941 -0.849545 0
     81.2492 0.921941 -0.849545 0
     91.2492 0.921941 0.930455 0
     10-2.4985 -1.22006 -0.849545 0
     11-2.4985 -1.22006 0.930455 0
     122.4985 -1.22006 0.930455 0
     132.4985 -1.22006 -0.849545 0
     14-4.6377 -0.336759 0.0404545 0
     15-3.7477 0.921941 0.930455 0
     16-3.7477 0.921941 -0.849545 0
     174.6377 -0.336759 0.0404545 0
     183.7477 0.921941 -0.849545 0
     193.7477 0.921941 0.930455 0
    2020
    212114 15 16
    … …  
    27273 12 13
    282811 12 13
    29 7 11 13
    30 4 7 13
    31 2 4 7
    32 2 4 5
    33 2 5 10
    34 5 10 15
    35 10 14 15
     298 11 12
     303 8 12
     311 3 8
     321 3 6
     331 6 9
     346 9 16
     359 14 16
    36369 10 14
    37372 9 10
    … …  
    40401 7 8
    41417 8 11
    42 9 14 16
    43 6 9 16
    44 1 6 9
    45 1 3 6
    46 1 3 8
    47 3 8 12
    48 8 11 12
     4210 14 15
     435 10 15
     442 5 10
     452 4 5
     462 4 7
     474 7 13
     487 11 13

  • tests/Tesselations/heptan/3/NonConvexEnvelope-heptan.dat

    rbdb143 rb2531f  
    22VARIABLES = "X" "Y" "Z" "U"
    33ZONE T="heptan", N=16, E=28, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4 -7.27e-07 -1.22006 0.930455 -17.4952
    5 -7.27e-07 -1.22006 -0.849545 -17.4952
    6 -1.2492 0.921941 0.930455 -19.6818
    7 -1.2492 0.921941 -0.849545 -15.323
    8 1.2492 0.921941 -0.849545 -17.495
    9 1.2492 0.921941 0.930455 -17.4951
    10 -2.4985 -1.22006 -0.849545 -13.1263
    11 -2.4985 -1.22006 0.930455 -10.8961
    12 2.4985 -1.22006 0.930455 -13.1263
    13 2.4985 -1.22006 -0.849545 -10.8961
    14 -4.6377 -0.336759 0.0404545 -9.35471
    15 -3.7477 0.921941 0.930455 -9.24444
    16 -3.7477 0.921941 -0.849545 -11.4805
    17 4.6377 -0.336759 0.0404545 -9.35473
    18 3.7477 0.921941 -0.849545 -11.4805
    19 3.7477 0.921941 0.930455 -9.24445
     4-7.27e-07 -1.22006 0.930455 0
     5-7.27e-07 -1.22006 -0.849545 0
     6-1.2492 0.921941 0.930455 0
     7-1.2492 0.921941 -0.849545 0
     81.2492 0.921941 -0.849545 0
     91.2492 0.921941 0.930455 0
     10-2.4985 -1.22006 -0.849545 0
     11-2.4985 -1.22006 0.930455 0
     122.4985 -1.22006 0.930455 0
     132.4985 -1.22006 -0.849545 0
     14-4.6377 -0.336759 0.0404545 0
     15-3.7477 0.921941 0.930455 0
     16-3.7477 0.921941 -0.849545 0
     174.6377 -0.336759 0.0404545 0
     183.7477 0.921941 -0.849545 0
     193.7477 0.921941 0.930455 0
    2020
    212114 15 16
    … …  
    27273 12 13
    282811 12 13
    29 7 11 13
    30 4 7 13
    31 2 4 7
    32 2 4 5
    33 2 5 10
    34 5 10 15
    35 10 14 15
     298 11 12
     303 8 12
     311 3 8
     321 3 6
     331 6 9
     346 9 16
     359 14 16
    36369 10 14
    37372 9 10
    … …  
    40401 7 8
    41417 8 11
    42 9 14 16
    43 6 9 16
    44 1 6 9
    45 1 3 6
    46 1 3 8
    47 3 8 12
    48 8 11 12
     4210 14 15
     435 10 15
     442 5 10
     452 4 5
     462 4 7
     474 7 13
     487 11 13

  • tests/Tesselations/heptan/4/NonConvexEnvelope-heptan.dat

    rbdb143 rb2531f  
    22VARIABLES = "X" "Y" "Z" "U"
    33ZONE T="heptan", N=16, E=28, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4 -7.27e-07 -1.22006 0.930455 -17.4952
    5 -7.27e-07 -1.22006 -0.849545 -17.4952
    6 -1.2492 0.921941 0.930455 -19.6818
    7 -1.2492 0.921941 -0.849545 -15.323
    8 1.2492 0.921941 -0.849545 -17.495
    9 1.2492 0.921941 0.930455 -17.4951
    10 -2.4985 -1.22006 -0.849545 -13.1263
    11 -2.4985 -1.22006 0.930455 -10.8961
    12 2.4985 -1.22006 0.930455 -13.1263
    13 2.4985 -1.22006 -0.849545 -10.8961
    14 -4.6377 -0.336759 0.0404545 -9.35471
    15 -3.7477 0.921941 0.930455 -9.24444
    16 -3.7477 0.921941 -0.849545 -11.4805
    17 4.6377 -0.336759 0.0404545 -9.35473
    18 3.7477 0.921941 -0.849545 -11.4805
    19 3.7477 0.921941 0.930455 -9.24445
     4-7.27e-07 -1.22006 0.930455 0
     5-7.27e-07 -1.22006 -0.849545 0
     6-1.2492 0.921941 0.930455 0
     7-1.2492 0.921941 -0.849545 0
     81.2492 0.921941 -0.849545 0
     91.2492 0.921941 0.930455 0
     10-2.4985 -1.22006 -0.849545 0
     11-2.4985 -1.22006 0.930455 0
     122.4985 -1.22006 0.930455 0
     132.4985 -1.22006 -0.849545 0
     14-4.6377 -0.336759 0.0404545 0
     15-3.7477 0.921941 0.930455 0
     16-3.7477 0.921941 -0.849545 0
     174.6377 -0.336759 0.0404545 0
     183.7477 0.921941 -0.849545 0
     193.7477 0.921941 0.930455 0
    2020
    212114 15 16
    … …  
    27273 12 13
    282811 12 13
    29 7 11 13
    30 4 7 13
    31 2 4 7
    32 2 4 5
    33 2 5 10
    34 5 10 15
    35 10 14 15
     298 11 12
     303 8 12
     311 3 8
     321 3 6
     331 6 9
     346 9 16
     359 14 16
    36369 10 14
    37372 9 10
    … …  
    40401 7 8
    41417 8 11
    42 9 14 16
    43 6 9 16
    44 1 6 9
    45 1 3 6
    46 1 3 8
    47 3 8 12
    48 8 11 12
     4210 14 15
     435 10 15
     442 5 10
     452 4 5
     462 4 7
     474 7 13
     487 11 13

  • tests/regression/Tesselation/1/post/NonConvexEnvelope.dat

    rbdb143 rb2531f  
    22VARIABLES = "X" "Y" "Z" "U"
    33ZONE T="test", N=8, E=12, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4 9.78209 2.64589 2.64589 -9.24443
    5 9.78209 2.64589 4.42589 -11.4804
    6 10.672 3.90454 3.53589 -9.35464
    7 8.53279 4.78789 2.64589 -9.11459
    8 8.53279 4.78789 4.42589 -9.11459
    9 6.39363 3.90454 3.53589 -9.35431
    10 7.28359 2.64589 2.64589 -11.4803
    11 7.28359 2.64589 4.42589 -9.24433
     49.78209 2.64589 2.64589 0
     59.78209 2.64589 4.42589 0
     610.672 3.90454 3.53589 0
     78.53279 4.78789 2.64589 0
     88.53279 4.78789 4.42589 0
     96.39363 3.90454 3.53589 0
     107.28359 2.64589 2.64589 0
     117.28359 2.64589 4.42589 0
    1212
    13131 3 4

  • tests/regression/Tesselation/2/post/ConvexEnvelope.dat

    rbdb143 rb2531f  
    22VARIABLES = "X" "Y" "Z" "U"
    33ZONE T="test", N=8, E=12, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4 9.78209 2.64589 2.64589 -9.24443
    5 9.78209 2.64589 4.42589 -11.4804
    6 10.672 3.90454 3.53589 -9.35464
    7 8.53279 4.78789 2.64589 -9.11459
    8 8.53279 4.78789 4.42589 -9.11459
    9 6.39363 3.90454 3.53589 -9.35431
    10 7.28359 2.64589 2.64589 -11.4803
    11 7.28359 2.64589 4.42589 -9.24433
     49.78209 2.64589 2.64589 0
     59.78209 2.64589 4.42589 0
     610.672 3.90454 3.53589 0
     78.53279 4.78789 2.64589 0
     88.53279 4.78789 4.42589 0
     96.39363 3.90454 3.53589 0
     107.28359 2.64589 2.64589 0
     117.28359 2.64589 4.42589 0
    1212
    13131 3 4

  • tests/regression/Tesselation/2/post/NonConvexEnvelope.dat

    rbdb143 rb2531f  
    22VARIABLES = "X" "Y" "Z" "U"
    33ZONE T="test", N=8, E=12, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4 9.78209 2.64589 2.64589 -9.24443
    5 9.78209 2.64589 4.42589 -11.4804
    6 10.672 3.90454 3.53589 -9.35464
    7 8.53279 4.78789 2.64589 -9.11459
    8 8.53279 4.78789 4.42589 -9.11459
    9 6.39363 3.90454 3.53589 -9.35431
    10 7.28359 2.64589 2.64589 -11.4803
    11 7.28359 2.64589 4.42589 -9.24433
     49.78209 2.64589 2.64589 0
     59.78209 2.64589 4.42589 0
     610.672 3.90454 3.53589 0
     78.53279 4.78789 2.64589 0
     88.53279 4.78789 4.42589 0
     96.39363 3.90454 3.53589 0
     107.28359 2.64589 2.64589 0
     117.28359 2.64589 4.42589 0
    1212
    13131 3 4

  • tests/regression/Tesselation/3/post/NonConvexEnvelope.dat

    rbdb143 rb2531f  
    22VARIABLES = "X" "Y" "Z" "U"
    33ZONE T="test", N=44, E=86, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    4 6.9077 1.1106 0.1214 -6.99715
    5 0.3612 -3.628 1.323 6.00416
    6 0.4884 -3.5983 -0.4521 11.8428
    7 1.4985 -2.5112 0.5308 6.07951
    8 -1.9534 -3.5752 0.5362 -4.26914
    9 -1.1883 -0.199 1.5176 14.2992
    10 -0.7165 -1.6046 2.5129 6.2134
    11 1.7627 -1.4479 -0.8349 7.15053
    12 -1.003 -1.3584 -2.8848 32.043
    13 0.0217 -2.6629 -2.2008 16.8009
    14 -2.8885 -1.5706 1.7543 -1.77076
    15 -2.0579 -3.6765 -1.7622 -7.05319
    16 -2.9259 -2.1146 -1.7672 33.6663
    17 1.0353 0.1785 2.542 48.8869
    18 1.6325 -1.3323 1.8306 1.44108
    19 0.7271 1.177 0.3594 27.9872
    20 1.3374 -0.2942 -2.961 13.6459
    21 0.6036 1.0859 -2.1126 98.521
    22 -3.2034 -0.5041 -1.0881 8.44805
    23 -5.1809 -1.8679 0.9687 -6.07448
    24 -4.6025 -2.4721 -0.6025 -6.52057
    25 -4.3385 -3.4329 0.8725 -4.12716
    26 3.191 1.3217 -2.8354 -10.5968
    27 -4.0905 0.6312 1.6028 21.8745
    28 2.8131 1.4776 2.5103 -0.774194
    29 3.9137 2.2936 1.3739 -2.51806
    30 2.159 2.5738 1.2698 151.494
    31 3.6606 -0.4593 2.1396 2.60004
    32 3.2007 -1.4419 0.7311 2.29272
    33 -3.3002 2.3589 0.0094 461.065
    34 -4.377 1.6962 -1.2433 43.4649
    35 5.2593 1.4547 -1.7445 -6.26082
    36 4.6863 2.7674 -0.6775 -8.55931
    37 5.746 -0.9031 1.204 -1.29544
    38 5.1212 -0.8867 -0.4582 31.5177
    39 -5.2641 2.8314 1.4476 21.5516
    40 5.2727 1.6068 1.2828 -2.57271
    41 -6.2394 4.6427 0.0632 -9.24392
    42 -4.4738 4.5591 -0.1458 62.5211
    43 -5.5506 3.8964 -1.3985 -10.3613
    44 -6.7081 0.9923 0.6224 -7.08885
    45 -7.5442 2.5597 0.5118 -11.4252
    46 -6.8554 1.8134 -0.9499 3.80444
    47 7.1391 2.0447 0.0264 -7.88713
     46.9077 1.1106 0.1214 1
     50.3612 -3.628 1.323 1
     60.4884 -3.5983 -0.4521 3
     71.4985 -2.5112 0.5308 4
     8-1.9534 -3.5752 0.5362 2
     9-1.1883 -0.199 1.5176 3
     10-0.7165 -1.6046 2.5129 1
     111.7627 -1.4479 -0.8349 4
     12-1.003 -1.3584 -2.8848 2
     130.0217 -2.6629 -2.2008 1
     14-2.8885 -1.5706 1.7543 2
     15-2.0579 -3.6765 -1.7622 0
     16-2.9259 -2.1146 -1.7672 1
     171.0353 0.1785 2.542 3
     181.6325 -1.3323 1.8306 2
     190.7271 1.177 0.3594 3
     201.3374 -0.2942 -2.961 2
     210.6036 1.0859 -2.1126 3
     22-3.2034 -0.5041 -1.0881 3
     23-5.1809 -1.8679 0.9687 1
     24-4.6025 -2.4721 -0.6025 2
     25-4.3385 -3.4329 0.8725 0
     263.191 1.3217 -2.8354 1
     27-4.0905 0.6312 1.6028 3
     282.8131 1.4776 2.5103 0
     293.9137 2.2936 1.3739 0
     302.159 2.5738 1.2698 5
     313.6606 -0.4593 2.1396 2
     323.2007 -1.4419 0.7311 4
     33-3.3002 2.3589 0.0094 8
     34-4.377 1.6962 -1.2433 3
     355.2593 1.4547 -1.7445 0
     364.6863 2.7674 -0.6775 0
     375.746 -0.9031 1.204 0
     385.1212 -0.8867 -0.4582 4
     39-5.2641 2.8314 1.4476 0
     405.2727 1.6068 1.2828 2
     41-6.2394 4.6427 0.0632 0
     42-4.4738 4.5591 -0.1458 3
     43-5.5506 3.8964 -1.3985 0
     44-6.7081 0.9923 0.6224 2
     45-7.5442 2.5597 0.5118 0
     46-6.8554 1.8134 -0.9499 1
     477.1391 2.0447 0.0264 0
    4848
    49491 32 44
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