Changeset f10b0c for src/Actions/TesselationAction

Timestamp:

Jun 11, 2012, 9:53:19 AM (13 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:

95f965

Parents:

b9c69d

git-author:

Michael Ankele <ankele@…> (04/24/12 13:55:16)

git-committer:

Frederik Heber <heber@…> (06/11/12 09:53:19)

Message:

disastrously big and ugly commit

• using new Parameter<T> classes:
  • Actions
  • Queries (all UIs)

• TODO:
  • actions crash cause Value is unset
  • no query<BoxVector>

Location:

src/Actions/TesselationAction

Files:

• ConvexEnvelopeAction.cpp (modified) (2 diffs)
• NonConvexEnvelopeAction.cpp (modified) (1 diff)

src/Actions/TesselationAction/ConvexEnvelopeAction.cpp

@@ -50 +50 @@
     const LinkedCell_deprecated *LCList = NULL;
     LOG(0, "Evaluating volume of the convex envelope.");
-    LOG(1, "Storing tecplot convex data in " << params.filenameConvex << ".");
-    LOG(1, "Storing tecplot non-convex data in " << params.filenameNonConvex << ".");
+    LOG(1, "Storing tecplot convex data in " << params.filenameConvex.get() << ".");
+    LOG(1, "Storing tecplot non-convex data in " << params.filenameNonConvex.get() << ".");
     PointCloudAdaptor<molecule> cloud(mol, mol->name);
     LCList = new LinkedCell_deprecated(cloud, 100.);
@@ -57 +57 @@
     //FindConvexBorder(mol, BoundaryPoints, TesselStruct, LCList, argv[argptr]);
     // TODO: Beide Funktionen sollten streams anstelle des Filenamen benutzen, besser fuer unit tests
-    FindNonConvexBorder(mol, TesselStruct, LCList, 50., params.filenameNonConvex.string().c_str());
+    FindNonConvexBorder(mol, TesselStruct, LCList, 50., params.filenameNonConvex.get().string().c_str());
     //RemoveAllBoundaryPoints(TesselStruct, mol, argv[argptr]);
-    const double volumedifference = ConvexizeNonconvexEnvelope(TesselStruct, mol, params.filenameConvex.string().c_str());
+    const double volumedifference = ConvexizeNonconvexEnvelope(TesselStruct, mol, params.filenameConvex.get().string().c_str());
     const double clustervolume = TesselStruct->getVolumeOfConvexEnvelope(configuration->GetIsAngstroem());
     LOG(0, "The tesselated volume area is " << clustervolume << " " << (configuration->GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3.");

src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp

@@ -49 +49 @@
     const LinkedCell_deprecated *LCList = NULL;
     LOG(0, "Evaluating non-convex envelope of molecule." << Boundary->getId());
-    LOG(1, "Using rolling ball of radius " << params.SphereRadius << " and storing tecplot data in " << params.filename << ".");
+    LOG(1, "Using rolling ball of radius " << params.SphereRadius.get() << " and storing tecplot data in " << params.filename.get() << ".");
     LOG(1, "Specified molecule has " << Boundary->getAtomCount() << " atoms.");
     start = clock();
     PointCloudAdaptor< molecule > cloud(Boundary, Boundary->name);
-    LCList = new LinkedCell_deprecated(cloud, params.SphereRadius*2.);
-    Success = FindNonConvexBorder(Boundary, T, LCList, params.SphereRadius, params.filename.string().c_str());
-    //FindDistributionOfEllipsoids(T, &LCList, N, number, params.filename.c_str());
+    LCList = new LinkedCell_deprecated(cloud, params.SphereRadius.get()*2.);
+    Success = FindNonConvexBorder(Boundary, T, LCList, params.SphereRadius.get(), params.filename.get().string().c_str());
+    //FindDistributionOfEllipsoids(T, &LCList, N, number, params.filename.get().c_str());
     end = clock();
     LOG(0, "Clocks for this operation: " << (end-start) << ", time: " << ((double)(end-start)/CLOCKS_PER_SEC) << "s.");