Changeset 55736b for src/Actions/FillAction/FillSurfaceAction.cpp

Timestamp:

Sep 15, 2014, 2:22:29 PM (11 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:

b73545

Parents:

29b35e (diff), 5a9f4c (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'Cleanup_old_code' into stable

File:

• src/Actions/FillAction/FillSurfaceAction.cpp (modified) (4 diffs)

src/Actions/FillAction/FillSurfaceAction.cpp

@@ -46 +46 @@
 #include "Filling/Mesh/MeshAdaptor.hpp"
 #include "Filling/Predicates/IsVoidNode_FillPredicate.hpp"
+#include "Filling/Preparators/ShapeSurfaceFillerPreparator.hpp"
 #include "molecule.hpp"
 #include "Shapes/BaseShapes.hpp"
 #include "Shapes/ShapeRegistry.hpp"
+#include "Shapes/ShapeType.hpp"
 #include "World.hpp"
 
@@ -81 +83 @@
 
   // center filler's tip at origin
-  Vector max;
-  filler->CenterEdge(&max);
+  filler->CenterEdge();
 
   // determine center with respect to alignment axis
@@ -96 +97 @@
   {
     Vector translater = -1.*sum;
-    filler->Translate(&translater);
-  }
-
-  // create predicate, mesh, and filler
-  FillSurfaceState *UndoState = NULL;
-  bool successflag = false;
-  {
-    FillPredicate *voidnode_predicate = new FillPredicate(
-        IsVoidNode_FillPredicate(
-            Sphere(zeroVec, params.mindistance.get())
-            )
-        );
-
-
-    std::vector<Shape*> selectedShapes = ShapeRegistry::getInstance().getSelectedShapes();
-    if (selectedShapes.size() != 1){
-      STATUS("There has to be exactly 1 selected shape.");
+    filler->Translate(translater);
+  }
+
+  // prepare the filler preparator
+  if (ShapeRegistry::getInstance().countSelectedShapes() != (size_t)1) {
+    STATUS("Not exactly one shape selected.");
+    return Action::failure;
+  }
+  const std::vector<Shape*> shapes = ShapeRegistry::getInstance().getSelectedShapes();
+  const Shape &shape = **shapes.begin();
+
+  // hard check whether shape is of allowed type, not all are implemented
+  // but these only fail with an assertion, hence not with disable-debug
+  switch (shape.getType()) {
+    case NowhereType:
+    case EverywhereType:
+      STATUS("The shape type "+toString(shape.getType())+" is currently not supported.");
+      return Action::failure;
+      break;
+    default:
+      break;
+  }
+
+  ShapeSurfaceFillerPreparator filler_preparator(filler);
+  if (params.SphereRadius.get() != 0.) {
+    if (World::getInstance().beginAtomSelection() == World::getInstance().endAtomSelection()) {
+      STATUS("You have given a sphere radius "+toString(params.SphereRadius.get())
+          +" != 0, but have not select any atoms.");
       return Action::failure;
     }
-
-    boost::function<const NodeSet ()> func = 
-        boost::bind(&Shape::getHomogeneousPointsOnSurface, boost::ref(*selectedShapes[0]), params.N.get());
-    Mesh *mesh = new MeshAdaptor(func);
-    Inserter *inserter = new Inserter(
-        Inserter::impl_ptr(new SurfaceInserter(*selectedShapes[0], params.AlignedAxis.get())));
-
+    std::vector<atom*> atoms(World::getInstance().getSelectedAtoms());
+    filler_preparator.addSurfacePredicate(
+        params.SphereRadius.get(),
+        atoms);
+  }
+  filler_preparator.addVoidPredicate(params.mindistance.get());
+  filler_preparator.addSurfaceRandomInserter(
+      shape,
+      params.AlignedAxis.get(),
+      params.RandAtomDisplacement.get(),
+      params.RandMoleculeDisplacement.get());
+  filler_preparator.addShapeMesh(
+      shape,
+      params.N.get());
+  if (!filler_preparator()) {
+    STATUS("Filler was not fully constructed.");
+    return Action::failure;
+  }
+
+  // use filler
+  bool successflag = false;
+  FillSurfaceState *UndoState = NULL;
+  {
     // fill
     {
-      Filler *fillerFunction = new Filler(*mesh, *voidnode_predicate, *inserter);
+      Filler *fillerFunction = filler_preparator.obtainFiller();
       ClusterInterface::Cluster_impl cluster( new Cluster( filler->getAtomIds(), filler->getBoundingSphere() ) );
       CopyAtoms_withBonds copyMethod;
@@ -161 +189 @@
       }
     }
-
-    // remove
-    delete mesh;
-    delete inserter;
-    delete voidnode_predicate;
   }