Changeset e32fa6 for src/Filling

Timestamp:

Mar 30, 2012, 9:18:26 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:

4fbc4eb

Parents:

68abe5

git-author:

Frederik Heber <heber@…> (03/27/12 13:53:10)

git-committer:

Frederik Heber <heber@…> (03/30/12 09:18:26)

Message:

Modified Filler:operator() such that Inserters only modify position, not clone.

Location:

src/Filling

Files:

• Filler.cpp (modified) (1 diff)
• Inserter/Inserter.cpp (modified) (1 diff)
• Inserter/Inserter.hpp (modified) (2 diffs)
• Inserter/InserterBase.hpp (modified) (2 diffs)
• Inserter/SimpleInserter.cpp (modified) (2 diffs)
• Inserter/SimpleInserter.hpp (modified) (1 diff)

src/Filling/Filler.cpp

@@ -96 +96 @@
   }
 
-  // skip first node (as we must keep the original atoms)
-  NodeSet::iterator iter = ++FillNodes.begin();
+  // clone clusters
+  std::vector<ClusterInterface::Cluster_impl> clusters(FillNodes.size());
+  std::vector<ClusterInterface::Cluster_impl>::iterator clusteriter = clusters.begin();
+  *clusteriter = cluster;
+  clusteriter++;
+  std::generate_n(clusteriter, FillNodes.size()-1,
+      boost::bind(&ClusterInterface::clone, boost::cref(cluster), boost::ref(copyMethod), zeroVec) );
 
-  // fill all other true nodes
-  std::for_each(iter , FillNodes.end(),
-      boost::bind(&Inserter::operator(), boost::cref(inserter), boost::ref(copyMethod), boost::cref(cluster), _1) );
+  // insert each cluster by abusing std::search a bit:
+  // we look for the subsequence of FillNodes inside clusters. If Inserter always
+  // 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(),
+        boost::bind(&Inserter::operator(), boost::cref(inserter), _1, _2));
+  if( inserteriter != clusters.begin()) {
+    ELOG(1, "Not all cloned clusters could be successfully inserted.");
+    return false;
+  }
 
-  // give statment whether at least \a cluster was placed
+  // give final statment on whether at least \a single cluster has been placed
   if ( FillNodes.size() != 0)
     return true;
   else
     return false;
+}
 
-  // move cluster to first node
-  cluster->translate(*FillNodes.begin());
-}

src/Filling/Inserter/Inserter.cpp

@@ -46 +46 @@
 {}
 
-bool Inserter::operator()(CopyAtomsInterface &copyMethod, ClusterInterface::Cluster_impl cluster, const Vector &offset) const
+bool Inserter::operator()(ClusterInterface::Cluster_impl cluster, const Vector &offset) const
 {
-  return impl->operator()(copyMethod, cluster, offset);
+  return impl->operator()(cluster, offset);
 }
 

src/Filling/Inserter/Inserter.hpp

@@ -19 +19 @@
 #include "Filling/ClusterInterface.hpp"
 
-class CopyAtomsInterface;
 class Vector;
 
@@ -38 +37 @@
   Inserter(impl_ptr);
   ~Inserter();
-  bool operator()(CopyAtomsInterface &copyMethod, ClusterInterface::Cluster_impl cluster, const Vector &offset) const;
+  bool operator()(ClusterInterface::Cluster_impl cluster, const Vector &offset) const;
 
 protected:

src/Filling/Inserter/InserterBase.hpp

@@ -17 +17 @@
 #include "Filling/ClusterInterface.hpp"
 
-class CopyAtomsInterface;
 class Vector;
 
@@ -29 +28 @@
   virtual ~InserterBase() {}
 
-  virtual bool operator()(CopyAtomsInterface &copyMethod, ClusterInterface::Cluster_impl cluster, const Vector &offset) const = 0;
+  virtual bool operator()(ClusterInterface::Cluster_impl cluster, const Vector &offset) const = 0;
 
 };

src/Filling/Inserter/SimpleInserter.cpp

@@ -23 +23 @@
 #include "SimpleInserter.hpp"
 
-#include "Atom/CopyAtoms/CopyAtomsInterface.hpp"
-
 /** Constructor for class SimpleInserter.
  *
@@ -39 +37 @@
 /** Inserter operator that simply enacts ClusterInterface::clone().
  *
- * @param copyMethod functor for copying atoms
  * @param offset
  * @return always true
  */
-bool SimpleInserter::operator()(CopyAtomsInterface &copyMethod, ClusterInterface::Cluster_impl cluster, const Vector &offset) const
+bool SimpleInserter::operator()(ClusterInterface::Cluster_impl cluster, const Vector &offset) const
 {
-  ClusterInterface::Cluster_impl newcluster(cluster->clone(copyMethod, offset));
+  cluster->translate(offset);
 
-  return (newcluster != NULL);
+  return true;
 }

src/Filling/Inserter/SimpleInserter.hpp

@@ -26 +26 @@
   ~SimpleInserter();
 
-  bool operator()(CopyAtomsInterface &copyMethod, ClusterInterface::Cluster_impl cluster, const Vector &offset) const;
+  bool operator()(ClusterInterface::Cluster_impl cluster, const Vector &offset) const;
 };