Changeset caa06ef for src/boundary.cpp

Timestamp:

Mar 1, 2011, 10:16:38 AM (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:

5702cdb

Parents:

34c43a

git-author:

Frederik Heber <heber@…> (02/21/11 23:49:30)

git-committer:

Frederik Heber <heber@…> (03/01/11 10:16:38)

Message:

Added name to PointCloudAdaptor, set by constructor.

• name is used in Tesselation to store in file and difficult to obtain via the PointCloud (e.g. std::list have not name, need to be wrapped again, ...)
• removed expected-to-fail again from Tesselation/Convex, Tesselation/NonConvex, and Tesselation/BigNonConvex tests.

File:

• src/boundary.cpp (modified) (6 diffs)

src/boundary.cpp

@@ -377 +377 @@
 
   // 3b. go through all lines, that are not yet part of two triangles (only of one so far)
-  PointCloudAdaptor< molecule > cloud(const_cast<molecule *>(mol));
+  PointCloudAdaptor< molecule > cloud(const_cast<molecule *>(mol), mol->name);
   TesselStruct->TesselateOnBoundary(cloud);
 
@@ -645 +645 @@
 {
         Info FunctionInfo(__func__);
-  PointCloudAdaptor< molecule > cloud(const_cast<molecule *>(mol));
+  PointCloudAdaptor< molecule > cloud(const_cast<molecule *>(mol), mol->name);
   // 4. Store triangles in tecplot file
   if (filename != NULL) {
@@ -700 +700 @@
   BoundaryPoints = GetBoundaryPoints(mol, TesselStruct);
   GreatestDiameter = GetDiametersOfCluster(BoundaryPoints, mol, TesselStruct, IsAngstroem);
-  PointCloudAdaptor< molecule > cloud(mol);
+  PointCloudAdaptor< molecule > cloud(mol, mol->name);
   LinkedCell *LCList = new LinkedCell(cloud, 10.);
   FindConvexBorder(mol, BoundaryPoints, TesselStruct, (const LinkedCell *&)LCList, NULL);
@@ -810 +810 @@
     if ((*ListRunner)->getAtomCount() > 0) {
       DoLog(1) && (Log() << Verbose(1) << "Pre-creating linked cell lists for molecule " << *ListRunner << "." << endl);
-      PointCloudAdaptor< molecule > cloud(*ListRunner);
+      PointCloudAdaptor< molecule > cloud(*ListRunner, (*ListRunner)->name);
       LCList[(*ListRunner)] = new LinkedCell(cloud, 10.); // get linked cell list
       DoLog(1) && (Log() << Verbose(1) << "Pre-creating tesselation for molecule " << *ListRunner << "." << endl);
@@ -1087 +1087 @@
     if ((*ListRunner)->getAtomCount() > 0) {
       DoLog(1) && (Log() << Verbose(1) << "Pre-creating linked cell lists for molecule " << *ListRunner << "." << endl);
-      PointCloudAdaptor< molecule > cloud(*ListRunner);
+      PointCloudAdaptor< molecule > cloud(*ListRunner, (*ListRunner)->name);
       LCList[(*ListRunner)] = new LinkedCell(cloud, 10.); // get linked cell list
     }
@@ -1240 +1240 @@
 
   // initialise Linked Cell
-  PointCloudAdaptor< molecule > cloud(mol);
+  PointCloudAdaptor< molecule > cloud(mol, mol->name);
   if (LCList == NULL) {
     LCList = new LinkedCell(cloud, 2.*RADIUS);