Changeset e920d3d

Timestamp:

Feb 25, 2013, 5:28:57 PM (12 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:

b17e0f

Parents:

6cfb355

git-author:

Frederik Heber <heber@…> (11/13/12 12:58:17)

git-committer:

Frederik Heber <heber@…> (02/25/13 17:28:57)

Message:

Added getFirstGraphwithTimesSpecificElement().

• this allows to check a bit less strict than in getting graph via FragmentNode specification.
• added FragmentNode getter for AtomicNumber and ConnectedEdges.
• added HomologyGraph::hasTimesAtomicNumber().

Location:

src

Files:

• Fragmentation/Homology/FragmentNode.hpp (modified) (1 diff)
• Fragmentation/Homology/HomologyGraph.cpp (modified) (1 diff)
• Fragmentation/Homology/HomologyGraph.hpp (modified) (1 diff)
• LevMartester.cpp (modified) (1 diff)

src/Fragmentation/Homology/FragmentNode.hpp

@@ -68 +68 @@
   }
 
+  const size_t getAtomicNumber() const {
+    return AtomicNumber;
+  }
+
+  const size_t getConnectedEdges() const {
+    return ConnectedEdges;
+  }
+
 private:
   //!> the atomic number

src/Fragmentation/Homology/HomologyGraph.cpp

@@ -103 +103 @@
 }
 
+bool HomologyGraph::hasTimesAtomicNumber(const size_t _number, const size_t _times) const
+{
+  size_t count = 0;
+  for (nodes_t::const_iterator iter = nodes.begin(); iter != nodes.end(); ++iter) {
+    if ((iter->first).getAtomicNumber() == _number)
+      count += iter->second;
+  }
+  return (count == _times);
+}
+
 std::ostream& operator<<(std::ostream& ost, const HomologyGraph &graph)
 {

src/Fragmentation/Homology/HomologyGraph.hpp

@@ -120 +120 @@
   }
 
+  /** Checks whether this graph has \b exactly \a _times nodes with \a _number
+   * atomic number.
+   *
+   * @param _number desired atomic number
+   * @param _times number this must occur
+   * @return true - graph has exactly \a _times nodes with \a _number, false - else
+   */
+  bool hasTimesAtomicNumber(const size_t _number, const size_t _times) const;
+
   /** Assignment operator for class HomologyGraph.
    *

src/LevMartester.cpp

@@ -110 +110 @@
 }
 
+HomologyGraph getFirstGraphwithTimesSpecificElement(
+    const HomologyContainer &homologies,
+    const size_t _number,
+    const size_t _times)
+{
+  for (HomologyContainer::container_t::const_iterator iter =
+      homologies.begin(); iter != homologies.end(); ++iter) {
+    if (iter->first.hasTimesAtomicNumber(_number,_times))
+      return iter->first;
+  }
+  return HomologyGraph();
+}
 
 /** This function returns the elements of the sum over index "k" for an