Changeset 42b6de for src/Filling/Filler.cpp

Timestamp:

Apr 6, 2012, 11:44:50 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:

cc9119

Parents:

57dd40

git-author:

Frederik Heber <heber@…> (04/05/12 09:38:33)

git-committer:

Frederik Heber <heber@…> (04/06/12 11:44:50)

Message:

Filler::operator() has param vector of Cluster's that is filled with inserted ones to allow for undoing.

• FillRegularGrid and FillSphericalSurface have undo and redo functionality based on the returned vector of Cluster's and UndoRedoHelpers.

File:

• src/Filling/Filler.cpp (modified) (6 diffs)

src/Filling/Filler.cpp

@@ -46 +46 @@
 
 
-/** Constructor for class Filler.
- *
- * \note We store inverted \a _predicate because we need it only for
- * remove_copy_if which works in this inverted way as desired.
- *
- * @param _mesh Mesh with a NodeSet that fills its Shape
- * @param _predicate predicate construct to check at each Node
- * @param _inserter inserter which places the cloned cluster
- */
 Filler::Filler(const Mesh &_mesh, const FillPredicate &_predicate, const Inserter &_inserter) :
   mesh(_mesh),
@@ -61 +52 @@
 {}
 
-/** Destructor for class Filler.
- *
- */
 Filler::~Filler()
 {}
 
-/** Fill in the desired Cluster at each remaining node.
- *
- * \note The cluster is non-const because it is moved to the first vacant node.
- *
- * @param copyMethod functor that knows how to copy atoms.
- * @param cluster set of atomic ids contained in a specific Shape to fill each Node with
- * @return true - at least one node has been filled, false - no node filled
- */
 bool Filler::operator()(
     CopyAtomsInterface &copyMethod,
-    ClusterInterface::Cluster_impl cluster) const
+    ClusterInterface::Cluster_impl cluster,
+    ClusterVector_t &ClonedClusters) const
 {
   const NodeSet &nodes = mesh.getNodes();
@@ -126 +107 @@
 
   // clone clusters
-  std::vector<ClusterInterface::Cluster_impl> clusters(FillNodes.size());
+  ClonedClusters.resize(FillNodes.size());
   {
-    std::vector<ClusterInterface::Cluster_impl>::iterator clusteriter = clusters.begin();
+    std::vector<ClusterInterface::Cluster_impl>::iterator clusteriter = ClonedClusters.begin();
     *clusteriter = cluster;
     clusteriter++;
@@ -140 +121 @@
     // returns true, we'll have the iterator pointing at first cluster
     std::vector<ClusterInterface::Cluster_impl>::const_iterator inserteriter =
-      std::search(clusters.begin(), clusters.end(), FillNodes.begin(), FillNodes.end(),
+      std::search(ClonedClusters.begin(), ClonedClusters.end(), FillNodes.begin(), FillNodes.end(),
           boost::bind(&Inserter::operator(), boost::cref(inserter), _1, _2));
-    if( inserteriter != clusters.begin()) {
+    if( inserteriter != ClonedClusters.begin()) {
       ELOG(1, "Not all cloned clusters could be successfully inserted.");
       return false;
@@ -150 +131 @@
   // create molecules for each cluster and fill in atoms
   {
-    std::vector<molecule *> molecules(clusters.size()-1, NULL);
+    std::vector<molecule *> molecules(ClonedClusters.size()-1, NULL);
     std::generate_n(molecules.begin(), FillNodes.size()-1,
         boost::bind(&World::createMolecule, World::getPointer()) );
-    std::vector<ClusterInterface::Cluster_impl>::const_iterator clusteriter = clusters.begin();
+    std::vector<ClusterInterface::Cluster_impl>::const_iterator clusteriter = ClonedClusters.begin();
     ++clusteriter;
     std::vector<molecule *>::iterator moliter = molecules.begin();
@@ -164 +145 @@
 
   // give final statment on whether at least \a single cluster has been placed
-  if ( FillNodes.size() != 0)
-    return true;
-  else
-    return false;
+  return ( FillNodes.size() != 0);
 }