Changeset 042f82 for src/boundary.cpp

Timestamp:

Jul 23, 2009, 2:21:57 PM (16 years ago)

Author:

Frederik Heber <heber@…>

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, 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

Children:

36ec71

Parents:

205ccd

Message:

fixed indentation from tabs to two spaces.

File:

• src/boundary.cpp (modified) (14 diffs)

src/boundary.cpp

@@ -239 +239 @@
 
 CandidateForTesselation::CandidateForTesselation(
-        atom *candidate, BoundaryLineSet* line, Vector OptCandidateCenter, Vector OtherOptCandidateCenter
+  atom *candidate, BoundaryLineSet* line, Vector OptCandidateCenter, Vector OtherOptCandidateCenter
 ) {
-        point = candidate;
-        BaseLine = line;
-        OptCenter.CopyVector(&OptCandidateCenter);
-        OtherOptCenter.CopyVector(&OtherOptCandidateCenter);
+  point = candidate;
+  BaseLine = line;
+  OptCenter.CopyVector(&OptCandidateCenter);
+  OtherOptCenter.CopyVector(&OtherOptCandidateCenter);
 }
 
 CandidateForTesselation::~CandidateForTesselation() {
-        point = NULL;
-        BaseLine = NULL;
+  point = NULL;
+  BaseLine = NULL;
 }
 
@@ -1904 +1904 @@
   Vector CirclePlaneNormal; // normal vector defining the plane this circle lives in
   Vector SphereCenter;
-  Vector NewSphereCenter;        // center of the sphere defined by the two points of BaseLine and the one of Candidate, first possibility
-  Vector OtherNewSphereCenter;   // center of the sphere defined by the two points of BaseLine and the one of Candidate, second possibility
+  Vector NewSphereCenter;   // center of the sphere defined by the two points of BaseLine and the one of Candidate, first possibility
+  Vector OtherNewSphereCenter;   // center of the sphere defined by the two points of BaseLine and the one of Candidate, second possibility
   Vector NewNormalVector;   // normal vector of the Candidate's triangle
   Vector helper, OptCandidateCenter, OtherOptCandidateCenter;
@@ -1985 +1985 @@
 
                   if ((NewNormalVector.MakeNormalVector(&(BaseLine->endpoints[0]->node->x), &(BaseLine->endpoints[1]->node->x), &(Candidate->x)))
-                        && (fabs(NewNormalVector.ScalarProduct(&NewNormalVector)) > HULLEPSILON)
+                  && (fabs(NewNormalVector.ScalarProduct(&NewNormalVector)) > HULLEPSILON)
                   ) {
                     helper.CopyVector(&NewNormalVector);
@@ -2072 +2072 @@
   //cout << Verbose(2) << "INFO: Sorting candidate list ..." << endl;
   if (candidates->size() > 1) {
-          candidates->unique();
-          candidates->sort(sortCandidates);
+    candidates->unique();
+    candidates->sort(sortCandidates);
   }
 
@@ -2080 +2080 @@
 
 struct Intersection {
-        Vector x1;
-        Vector x2;
-        Vector x3;
-        Vector x4;
+  Vector x1;
+  Vector x2;
+  Vector x3;
+  Vector x4;
 };
 
@@ -2093 +2093 @@
  */
 double MinIntersectDistance(const gsl_vector * x, void *params) {
-        double retval = 0;
-        struct Intersection *I = (struct Intersection *)params;
-        Vector intersection;
-        Vector SideA,SideB,HeightA, HeightB;
-        for (int i=0;i<NDIM;i++)
-                intersection.x[i] = gsl_vector_get(x, i);
-
-        SideA.CopyVector(&(I->x1));
-        SideA.SubtractVector(&I->x2);
-        HeightA.CopyVector(&intersection);
-        HeightA.SubtractVector(&I->x1);
-        HeightA.ProjectOntoPlane(&SideA);
-
-        SideB.CopyVector(&I->x3);
-        SideB.SubtractVector(&I->x4);
-        HeightB.CopyVector(&intersection);
-        HeightB.SubtractVector(&I->x3);
-        HeightB.ProjectOntoPlane(&SideB);
-
-        retval = HeightA.ScalarProduct(&HeightA) + HeightB.ScalarProduct(&HeightB);
-        //cout << Verbose(2) << "MinIntersectDistance called, result: " << retval << endl;
-
-        return retval;
+  double retval = 0;
+  struct Intersection *I = (struct Intersection *)params;
+  Vector intersection;
+  Vector SideA,SideB,HeightA, HeightB;
+  for (int i=0;i<NDIM;i++)
+    intersection.x[i] = gsl_vector_get(x, i);
+
+  SideA.CopyVector(&(I->x1));
+  SideA.SubtractVector(&I->x2);
+  HeightA.CopyVector(&intersection);
+  HeightA.SubtractVector(&I->x1);
+  HeightA.ProjectOntoPlane(&SideA);
+
+  SideB.CopyVector(&I->x3);
+  SideB.SubtractVector(&I->x4);
+  HeightB.CopyVector(&intersection);
+  HeightB.SubtractVector(&I->x3);
+  HeightB.ProjectOntoPlane(&SideB);
+
+  retval = HeightA.ScalarProduct(&HeightA) + HeightB.ScalarProduct(&HeightB);
+  //cout << Verbose(2) << "MinIntersectDistance called, result: " << retval << endl;
+
+  return retval;
 };
 
@@ -2132 +2132 @@
  */
 bool existsIntersection(Vector point1, Vector point2, Vector point3, Vector point4) {
-        bool result;
-
-        struct Intersection par;
-                par.x1.CopyVector(&point1);
-                par.x2.CopyVector(&point2);
-                par.x3.CopyVector(&point3);
-                par.x4.CopyVector(&point4);
+  bool result;
+
+  struct Intersection par;
+    par.x1.CopyVector(&point1);
+    par.x2.CopyVector(&point2);
+    par.x3.CopyVector(&point3);
+    par.x4.CopyVector(&point4);
 
     const gsl_multimin_fminimizer_type *T = gsl_multimin_fminimizer_nmsimplex;
@@ -2179 +2179 @@
 
         if (status == GSL_SUCCESS) {
-                cout << Verbose(2) << "converged to minimum" <<  endl;
+          cout << Verbose(2) << "converged to minimum" <<  endl;
         }
     } while (status == GSL_CONTINUE && iter < 100);
 
     // check whether intersection is in between or not
-        Vector intersection, SideA, SideB, HeightA, HeightB;
-        double t1, t2;
-        for (int i = 0; i < NDIM; i++) {
-                intersection.x[i] = gsl_vector_get(s->x, i);
-        }
-
-        SideA.CopyVector(&par.x2);
-        SideA.SubtractVector(&par.x1);
-        HeightA.CopyVector(&intersection);
-        HeightA.SubtractVector(&par.x1);
-
-        t1 = HeightA.Projection(&SideA)/SideA.ScalarProduct(&SideA);
-
-        SideB.CopyVector(&par.x4);
-        SideB.SubtractVector(&par.x3);
-        HeightB.CopyVector(&intersection);
-        HeightB.SubtractVector(&par.x3);
-
-        t2 = HeightB.Projection(&SideB)/SideB.ScalarProduct(&SideB);
-
-        cout << Verbose(2) << "Intersection " << intersection << " is at "
-                << t1 << " for (" << point1 << "," << point2 << ") and at "
-                << t2 << " for (" << point3 << "," << point4 << "): ";
-
-        if (((t1 >= 0) && (t1 <= 1)) && ((t2 >= 0) && (t2 <= 1))) {
-                cout << "true intersection." << endl;
-                result = true;
-        } else {
-                cout << "intersection out of region of interest." << endl;
-                result = false;
-        }
-
-        // free minimizer stuff
+  Vector intersection, SideA, SideB, HeightA, HeightB;
+  double t1, t2;
+  for (int i = 0; i < NDIM; i++) {
+    intersection.x[i] = gsl_vector_get(s->x, i);
+  }
+
+  SideA.CopyVector(&par.x2);
+  SideA.SubtractVector(&par.x1);
+  HeightA.CopyVector(&intersection);
+  HeightA.SubtractVector(&par.x1);
+
+  t1 = HeightA.Projection(&SideA)/SideA.ScalarProduct(&SideA);
+
+  SideB.CopyVector(&par.x4);
+  SideB.SubtractVector(&par.x3);
+  HeightB.CopyVector(&intersection);
+  HeightB.SubtractVector(&par.x3);
+
+  t2 = HeightB.Projection(&SideB)/SideB.ScalarProduct(&SideB);
+
+  cout << Verbose(2) << "Intersection " << intersection << " is at "
+    << t1 << " for (" << point1 << "," << point2 << ") and at "
+    << t2 << " for (" << point3 << "," << point4 << "): ";
+
+  if (((t1 >= 0) && (t1 <= 1)) && ((t2 >= 0) && (t2 <= 1))) {
+    cout << "true intersection." << endl;
+    result = true;
+  } else {
+    cout << "intersection out of region of interest." << endl;
+    result = false;
+  }
+
+  // free minimizer stuff
     gsl_vector_free(x);
     gsl_vector_free(ss);
     gsl_multimin_fminimizer_free(s);
 
-        return result;
+  return result;
 }
 
@@ -2603 +2603 @@
   cout << Verbose(1) << "Third Points are ";
   for (CandidateList::iterator it = Opt_Candidates->begin(); it != Opt_Candidates->end(); ++it) {
-          cout << " " << *(*it)->point;
+    cout << " " << *(*it)->point;
   }
   cout << endl;
@@ -2609 +2609 @@
   BoundaryLineSet *BaseRay = &Line;
   for (CandidateList::iterator it = Opt_Candidates->begin(); it != Opt_Candidates->end(); ++it) {
-          cout << Verbose(1) << " Third point candidate is " << *(*it)->point
-                << " with circumsphere's center at " << (*it)->OptCenter << "." << endl;
-          cout << Verbose(1) << " Baseline is " << *BaseRay << endl;
-
-          // check whether all edges of the new triangle still have space for one more triangle (i.e. TriangleCount <2)
-          atom *AtomCandidates[3];
-          AtomCandidates[0] = (*it)->point;
-          AtomCandidates[1] = BaseRay->endpoints[0]->node;
-          AtomCandidates[2] = BaseRay->endpoints[1]->node;
-          int existentTrianglesCount = CheckPresenceOfTriangle(out, AtomCandidates);
-
-          BTS = NULL;
-          // If there is no triangle, add it regularly.
-          if (existentTrianglesCount == 0) {
+    cout << Verbose(1) << " Third point candidate is " << *(*it)->point
+    << " with circumsphere's center at " << (*it)->OptCenter << "." << endl;
+    cout << Verbose(1) << " Baseline is " << *BaseRay << endl;
+
+    // check whether all edges of the new triangle still have space for one more triangle (i.e. TriangleCount <2)
+    atom *AtomCandidates[3];
+    AtomCandidates[0] = (*it)->point;
+    AtomCandidates[1] = BaseRay->endpoints[0]->node;
+    AtomCandidates[2] = BaseRay->endpoints[1]->node;
+    int existentTrianglesCount = CheckPresenceOfTriangle(out, AtomCandidates);
+
+    BTS = NULL;
+    // If there is no triangle, add it regularly.
+    if (existentTrianglesCount == 0) {
       AddTrianglePoint((*it)->point, 0);
       AddTrianglePoint(BaseRay->endpoints[0]->node, 1);
@@ -2640 +2640 @@
         << " for this triangle ... " << endl;
       //cout << Verbose(1) << "We have "<< TrianglesOnBoundaryCount << " for line " << *BaseRay << "." << endl;
-          } else if (existentTrianglesCount == 1) { // If there is a planar region within the structure, we need this triangle a second time.
+    } else if (existentTrianglesCount == 1) { // If there is a planar region within the structure, we need this triangle a second time.
         AddTrianglePoint((*it)->point, 0);
         AddTrianglePoint(BaseRay->endpoints[0]->node, 1);
@@ -2679 +2679 @@
     }
 
-          if ((result) && (existentTrianglesCount < 2) && (DoSingleStepOutput && (TrianglesOnBoundaryCount % 1 == 0))) { // if we have a new triangle and want to output each new triangle configuration
+    if ((result) && (existentTrianglesCount < 2) && (DoSingleStepOutput && (TrianglesOnBoundaryCount % 1 == 0))) { // if we have a new triangle and want to output each new triangle configuration
       sprintf(NumberName, "-%04d-%s_%s_%s", TriangleFilesWritten, BTS->endpoints[0]->node->Name, BTS->endpoints[1]->node->Name, BTS->endpoints[2]->node->Name);
       if (DoTecplotOutput) {
@@ -2726 +2726 @@
       if (DoTecplotOutput || DoRaster3DOutput)
         TriangleFilesWritten++;
-          }
+    }
 
     // set baseline to new ray from ref point (here endpoints[0]->node) to current candidate (here (*it)->point))
-          BaseRay = BLS[0];
+    BaseRay = BLS[0];
   }
 
@@ -2747 +2747 @@
  */
 bool sortCandidates(CandidateForTesselation* candidate1, CandidateForTesselation* candidate2) {
-        Vector BaseLineVector, OrthogonalVector, helper;
-        if (candidate1->BaseLine != candidate2->BaseLine) {  // sanity check
-          cout << Verbose(0) << "ERROR: sortCandidates was called for two different baselines: " << candidate1->BaseLine << " and " << candidate2->BaseLine << "." << endl;
-          //return false;
-          exit(1);
-        }
-        // create baseline vector
-        BaseLineVector.CopyVector(&(candidate1->BaseLine->endpoints[1]->node->x));
-        BaseLineVector.SubtractVector(&(candidate1->BaseLine->endpoints[0]->node->x));
-        BaseLineVector.Normalize();
+  Vector BaseLineVector, OrthogonalVector, helper;
+  if (candidate1->BaseLine != candidate2->BaseLine) {  // sanity check
+    cout << Verbose(0) << "ERROR: sortCandidates was called for two different baselines: " << candidate1->BaseLine << " and " << candidate2->BaseLine << "." << endl;
+    //return false;
+    exit(1);
+  }
+  // create baseline vector
+  BaseLineVector.CopyVector(&(candidate1->BaseLine->endpoints[1]->node->x));
+  BaseLineVector.SubtractVector(&(candidate1->BaseLine->endpoints[0]->node->x));
+  BaseLineVector.Normalize();
 
   // create normal in-plane vector to cope with acos() non-uniqueness on [0,2pi] (note that is pointing in the "right" direction already, hence ">0" test!)
-        helper.CopyVector(&(candidate1->BaseLine->endpoints[0]->node->x));
-        helper.SubtractVector(&(candidate1->point->x));
-        OrthogonalVector.CopyVector(&helper);
-        helper.VectorProduct(&BaseLineVector);
-        OrthogonalVector.SubtractVector(&helper);
-        OrthogonalVector.Normalize();
+  helper.CopyVector(&(candidate1->BaseLine->endpoints[0]->node->x));
+  helper.SubtractVector(&(candidate1->point->x));
+  OrthogonalVector.CopyVector(&helper);
+  helper.VectorProduct(&BaseLineVector);
+  OrthogonalVector.SubtractVector(&helper);
+  OrthogonalVector.Normalize();
 
   // calculate both angles and correct with in-plane vector
-        helper.CopyVector(&(candidate1->point->x));
-        helper.SubtractVector(&(candidate1->BaseLine->endpoints[0]->node->x));
-        double phi = BaseLineVector.Angle(&helper);
+  helper.CopyVector(&(candidate1->point->x));
+  helper.SubtractVector(&(candidate1->BaseLine->endpoints[0]->node->x));
+  double phi = BaseLineVector.Angle(&helper);
   if (OrthogonalVector.ScalarProduct(&helper) > 0) {
     phi = 2.*M_PI - phi;
   }
   helper.CopyVector(&(candidate2->point->x));
-        helper.SubtractVector(&(candidate1->BaseLine->endpoints[0]->node->x));
-        double psi = BaseLineVector.Angle(&helper);
+  helper.SubtractVector(&(candidate1->BaseLine->endpoints[0]->node->x));
+  double psi = BaseLineVector.Angle(&helper);
   if (OrthogonalVector.ScalarProduct(&helper) > 0) {
-                psi = 2.*M_PI - psi;
-        }
-
-        cout << Verbose(2) << *candidate1->point << " has angle " << phi << endl;
-        cout << Verbose(2) << *candidate2->point << " has angle " << psi << endl;
-
-        // return comparison
-        return phi < psi;
+    psi = 2.*M_PI - psi;
+  }
+
+  cout << Verbose(2) << *candidate1->point << " has angle " << phi << endl;
+  cout << Verbose(2) << *candidate2->point << " has angle " << psi << endl;
+
+  // return comparison
+  return phi < psi;
 }