Changeset f0674a for src/Fragmentation

Timestamp:

Oct 25, 2011, 12:08:03 PM (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:

dadc74

Parents:

246e13

git-author:

Frederik Heber <heber@…> (10/20/11 08:17:18)

git-committer:

Frederik Heber <heber@…> (10/25/11 12:08:03)

Message:

Extracted KeySet from graph.hpp and made into distinct class.

• member function operator<() replaces former KeyCompare struct.

Location:

src/Fragmentation

Files:

• BondsPerShortestPath.cpp (modified) (1 diff)
• Fragmentation.cpp (modified) (1 diff)
• Fragmentation.hpp (modified) (1 diff)
• KeySet.cpp (added)
• KeySet.hpp (added)
• Makefile.am (modified) (2 diffs)
• PowerSetGenerator.cpp (modified) (1 diff)
• UniqueFragments.cpp (modified) (1 diff)
• fragmentation_helpers.cpp (modified) (2 diffs)

src/Fragmentation/BondsPerShortestPath.cpp

@@ -27 +27 @@
 #include "Bond/bond.hpp"
 #include "Element/element.hpp"
+#include "Fragmentation/KeySet.hpp"
 
 BondsPerShortestPath::BondsPerShortestPath(int _Order) :

src/Fragmentation/Fragmentation.cpp

@@ -29 +29 @@
 #include "Element/periodentafel.hpp"
 #include "Fragmentation/fragmentation_helpers.hpp"
+#include "Fragmentation/KeySet.hpp"
 #include "Fragmentation/PowerSetGenerator.hpp"
 #include "Fragmentation/UniqueFragments.hpp"

src/Fragmentation/Fragmentation.hpp

@@ -20 +20 @@
 
 class atom;
+class KeySet;
 class molecule;
 

src/Fragmentation/Makefile.am

@@ -10 +10 @@
         Fragmentation/helpers.cpp \
         Fragmentation/HessianMatrix.cpp \
+        Fragmentation/KeySet.cpp \
         Fragmentation/KeySetsContainer.cpp \
         Fragmentation/MatrixContainer.cpp \
@@ -24 +25 @@
         Fragmentation/helpers.hpp \
         Fragmentation/HessianMatrix.hpp \
+        Fragmentation/KeySet.hpp \
         Fragmentation/KeySetsContainer.hpp \
         Fragmentation/MatrixContainer.hpp \

src/Fragmentation/PowerSetGenerator.cpp

@@ -26 +26 @@
 #include "atom.hpp"
 #include "Bond/bond.hpp"
+#include "Fragmentation/KeySet.hpp"
 #include "Fragmentation/UniqueFragments.hpp"
 

src/Fragmentation/UniqueFragments.cpp

@@ -27 +27 @@
 #include "Bond/bond.hpp"
 #include "Element/element.hpp"
+#include "Fragmentation/KeySet.hpp"
 #include "graph.hpp"
 

src/Fragmentation/fragmentation_helpers.cpp

@@ -29 +29 @@
 #include "Bond/bond.hpp"
 #include "Element/element.hpp"
+#include "Fragmentation/KeySet.hpp"
 #include "Helpers/defs.hpp"
 #include "Helpers/helpers.hpp"
@@ -424 +425 @@
 };
 
-
-
-bool KeyCompare::operator() (const KeySet SubgraphA, const KeySet SubgraphB) const
-{
-  //Log() << Verbose(0) << "my check is used." << endl;
-  if (SubgraphA.size() < SubgraphB.size()) {
-    return true;
-  } else {
-    if (SubgraphA.size() > SubgraphB.size()) {
-      return false;
-    } else {
-      KeySet::iterator IteratorA = SubgraphA.begin();
-      KeySet::iterator IteratorB = SubgraphB.begin();
-      while ((IteratorA != SubgraphA.end()) && (IteratorB != SubgraphB.end())) {
-        if ((*IteratorA) <  (*IteratorB))
-          return true;
-        else if ((*IteratorA) > (*IteratorB)) {
-            return false;
-          } // else, go on to next index
-        IteratorA++;
-        IteratorB++;
-      } // end of while loop
-    }// end of check in case of equal sizes
-  }
-  return false; // if we reach this point, they are equal
-};
-
 /** Combines all KeySets from all orders into single ones (with just unique entries).
  * \param *out output stream for debugging