Changeset 260b2f

Timestamp:

Jul 7, 2009, 8:11:47 AM (15 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:

02da9e

Parents:

3d919e

Message:

Cosmetical changes in Find_third_point_for_tesselation() and FinDistributionOfEllipsoids commented out in builder.

Location:

src

Files:

• boundary.cpp (modified) (2 diffs)
• builder.cpp (modified) (1 diff)

src/boundary.cpp

@@ -2379 +2379 @@
                     if (radius < RADIUS*RADIUS) {
                       helper.Scale(sqrt(RADIUS*RADIUS - radius));
-                      cout << Verbose(3) << "INFO: Distance of NewCircleCenter to NewSphereCenter is " << helper.Norm() << "." << endl;
+                      cout << Verbose(2) << "INFO: Distance of NewCircleCenter to NewSphereCenter is " << helper.Norm() << " with sphere radius " << RADIUS << "." << endl;
                       NewSphereCenter.AddVector(&helper);
                       NewSphereCenter.SubtractVector(&CircleCenter);
@@ -2390 +2390 @@
                       cout << Verbose(2) << "INFO: OtherNewSphereCenter is at " << OtherNewSphereCenter << "." << endl;
 
-                          alpha = GetPathLengthonCircumCircle(CircleCenter, CirclePlaneNormal, CircleRadius, NewSphereCenter, OldSphereCenter, NormalVector, SearchDirection);
+                      alpha = GetPathLengthonCircumCircle(CircleCenter, CirclePlaneNormal, CircleRadius, NewSphereCenter, OldSphereCenter, NormalVector, SearchDirection);
                       Otheralpha = GetPathLengthonCircumCircle(CircleCenter, CirclePlaneNormal, CircleRadius, OtherNewSphereCenter, OldSphereCenter, NormalVector, SearchDirection);
                       alpha = min(alpha, Otheralpha);
-                                          // if there is a better candidate, drop the current list and add the new candidate
-                                          // otherwise ignore the new candidate and keep the list
-                                          if (*ShortestAngle > (alpha - HULLEPSILON)) {
-                                                  optCandidate = new CandidateForTesselation(Candidate, BaseLine, OptCandidateCenter, OtherOptCandidateCenter);
-                                                  if (fabs(alpha - Otheralpha) > MYEPSILON) {
-                                                          optCandidate->OptCenter.CopyVector(&NewSphereCenter);
-                                                          optCandidate->OtherOptCenter.CopyVector(&OtherNewSphereCenter);
-                                                  } else {
-                                                          optCandidate->OptCenter.CopyVector(&OtherNewSphereCenter);
-                                                          optCandidate->OtherOptCenter.CopyVector(&NewSphereCenter);
-                                                  }
-                                                  // if there is an equal candidate, add it to the list without clearing the list
-                                                  if ((*ShortestAngle - HULLEPSILON) < alpha) {
-                                                          candidates->push_back(optCandidate);
-                                                          cout << Verbose(1) << "ACCEPT: We have found an equally good candidate: " << *(optCandidate->point) << " with "
-                                                                  << alpha << " and circumsphere's center at " << optCandidate->OptCenter << "." << endl;
-                                                  } else {
-                                                          candidates->clear();
-                                                          candidates->push_back(optCandidate);
-                                                          cout << Verbose(1) << "ACCEPT: We have found a better candidate: " << *(optCandidate->point) << " with "
-                                                                  << alpha << " and circumsphere's center at " << optCandidate->OptCenter << "." << endl;
-                                                  }
-                                                  *ShortestAngle = alpha;
-                                                  cout << Verbose(2) << "INFO: There are " << candidates->size() << " candidates in the list now." << endl;
-                                          } else {
-                                                  if ((optCandidate != NULL) && (optCandidate->point != NULL))
-                                                          cout << Verbose(1) << "REJECT: Old candidate: " << *(optCandidate->point) << " is better than " << alpha << " with " << *ShortestAngle << "." << endl;
-                                                  else
-                                                          cout << Verbose(2) << "REJECT: Candidate " << *Candidate << " with " << alpha << " was rejected." << endl;
-                                          }
+                      // if there is a better candidate, drop the current list and add the new candidate
+                      // otherwise ignore the new candidate and keep the list
+                      if (*ShortestAngle > (alpha - HULLEPSILON)) {
+                        optCandidate = new CandidateForTesselation(Candidate, BaseLine, OptCandidateCenter, OtherOptCandidateCenter);
+                        if (fabs(alpha - Otheralpha) > MYEPSILON) {
+                          optCandidate->OptCenter.CopyVector(&NewSphereCenter);
+                          optCandidate->OtherOptCenter.CopyVector(&OtherNewSphereCenter);
+                        } else {
+                          optCandidate->OptCenter.CopyVector(&OtherNewSphereCenter);
+                          optCandidate->OtherOptCenter.CopyVector(&NewSphereCenter);
+                        }
+                        // if there is an equal candidate, add it to the list without clearing the list
+                        if ((*ShortestAngle - HULLEPSILON) < alpha) {
+                          candidates->push_back(optCandidate);
+                          cout << Verbose(1) << "ACCEPT: We have found an equally good candidate: " << *(optCandidate->point) << " with "
+                            << alpha << " and circumsphere's center at " << optCandidate->OptCenter << "." << endl;
+                        } else {
+                          candidates->clear();
+                          candidates->push_back(optCandidate);
+                          cout << Verbose(1) << "ACCEPT: We have found a better candidate: " << *(optCandidate->point) << " with "
+                            << alpha << " and circumsphere's center at " << optCandidate->OptCenter << "." << endl;
+                        }
+                        *ShortestAngle = alpha;
+                        cout << Verbose(2) << "INFO: There are " << candidates->size() << " candidates in the list now." << endl;
+                      } else {
+                        if ((optCandidate != NULL) && (optCandidate->point != NULL))
+                          cout << Verbose(1) << "REJECT: Old candidate: " << *(optCandidate->point) << " is better than " << alpha << " with " << *ShortestAngle << "." << endl;
+                        else
+                          cout << Verbose(2) << "REJECT: Candidate " << *Candidate << " with " << alpha << " was rejected." << endl;
+                      }
 
                     } else {

src/builder.cpp

@@ -1493 +1493 @@
                                                                 LinkedCell LCList(mol, atof(argv[argptr]));             // \NOTE not twice the radius??
                                                                 Find_non_convex_border((ofstream *)&cout, mol, &T, &LCList, argv[argptr+1], atof(argv[argptr]));
-                                                                FindDistributionOfEllipsoids((ofstream *)&cout, &T, &LCList, N, number, filename.c_str());
+                                                                //FindDistributionOfEllipsoids((ofstream *)&cout, &T, &LCList, N, number, filename.c_str());
                                                                 argptr+=2;
                                                         }