Changeset cfa795

Timestamp:

Jun 28, 2010, 5:02:50 PM (14 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, 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:

24c35a

Parents:

13892b

Message:

GetCenterofCircumcircle(0 - Removed old calculation that is superceded by use of barycentric coordinates.

Signed-off-by: Frederik Heber <heber@…>

File:

• src/tesselationhelpers.cpp (modified) (1 diff)

src/tesselationhelpers.cpp

@@ -183 +183 @@
   Vector SideB = c - a;
   Vector SideC = a - b;
-  alpha = M_PI - SideB.Angle(SideC);
-  beta = M_PI - SideC.Angle(SideA);
-  gamma = M_PI - SideA.Angle(SideB);
-  Log() << Verbose(1) << "INFO: alpha = " << alpha/M_PI*180. << ", beta = " << beta/M_PI*180. << ", gamma = " << gamma/M_PI*180. << "." << endl;
-  if (fabs(M_PI - alpha - beta - gamma) > HULLEPSILON) {
-    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);
-  }
-
-  Center->Zero();
-  helper = sin(2.*alpha) * a;
-  (*Center) += helper;
-  helper = sin(2.*beta) * b;
-  (*Center) += helper;
-  helper = sin(2.*gamma) * c;
-  (*Center) += helper;
-  Center->Scale(1./(sin(2.*alpha) + sin(2.*beta) + sin(2.*gamma)));
-  Log() << Verbose(1) << "INFO: Center (1st algo) is at " << *Center << "." << endl;
-
-//  LinearSystemOfEquations LSofEq(NDIM,NDIM);
-//  double *matrix = new double[NDIM*NDIM];
-//  matrix[0] = 0.;
-//  matrix[1] = a.DistanceSquared(b);
-//  matrix[2] = a.DistanceSquared(c);
-//  matrix[3] = a.DistanceSquared(b);
-//  matrix[4] = 0.;
-//  matrix[5] = b.DistanceSquared(c);
-//  matrix[6] = a.DistanceSquared(c);
-//  matrix[7] = b.DistanceSquared(c);
-//  matrix[8] = 0.;
-//  cout << "Matrix is: ";
-//  for (int i=0;i<NDIM*NDIM;i++)
-//    cout << matrix[i] << "\t";
-//  cout << endl;
-//  LSofEq.SetA(matrix);
-//  delete[](matrix);
-//  LSofEq.Setb(new Vector(1.,1.,1.));
-//  LSofEq.SetSymmetric(true);
-//  helper.Zero();
-//  if (!LSofEq.GetSolutionAsVector(helper)) {
-//    DoLog(0) && (eLog()<< Verbose(0) << "Could not solve the linear system in GetCenterofCircumCircle()!" << endl);
-//  }
-//  cout << "Solution is " << helper << endl;
-  // is equivalent to the three lines below
+
   helper[0] = SideA.NormSquared()*(SideB.NormSquared()+SideC.NormSquared() - SideA.NormSquared());
   helper[1] = SideB.NormSquared()*(SideC.NormSquared()+SideA.NormSquared() - SideB.NormSquared());