Changeset f007a1

Timestamp:

Oct 18, 2011, 3:48:58 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:

1ac24b

Parents:

9b6663

git-author:

Frederik Heber <heber@…> (09/16/11 17:37:27)

git-committer:

Frederik Heber <heber@…> (10/18/11 15:48:58)

Message:

Added serialization capability to class BondGraph.

• note that we do not serialize BondThreshold in BondGraph, is nonsense for a static member anyway.
• added private default constructor for BondGraph.

Location:

src/Graph

Files:

• BondGraph.cpp (modified) (1 diff)
• BondGraph.hpp (modified) (4 diffs)

src/Graph/BondGraph.cpp

@@ -39 +39 @@
 
 const double BondGraph::BondThreshold = 0.4;   //!< CSD threshold in bond check which is the width of the interval whose center is the sum of the covalent radii
+
+BondGraph::BondGraph() :
+    BondLengthMatrix(NULL),
+    IsAngstroem(true)
+{}
 
 BondGraph::BondGraph(bool IsA) :

src/Graph/BondGraph.hpp

@@ -19 +19 @@
 
 #include <iosfwd>
+
+#include <boost/serialization/array.hpp>
 
 #include "AtomSet.hpp"
@@ -27 +29 @@
 #include "CodePatterns/Verbose.hpp"
 #include "Element/element.hpp"
+#include "Fragmentation/MatrixContainer.hpp"
 #include "linkedcell.hpp"
 #include "IPointCloud.hpp"
@@ -319 +322 @@
 
 private:
-  static const double BondThreshold;
 
   /** Returns the BondLengthMatrix entry for a given index pair.
@@ -401 +403 @@
   }
 
+  bool operator==(const periodentafel &other) const;
+
+  bool operator!=(const periodentafel &other) const {
+    return !(*this == other);
+  }
+
+private:
+  // default constructor for serialization
+  BondGraph();
+
+  friend class boost::serialization::access;
+  // serialization
+  template<class Archive>
+  void serialize(Archive & ar, const unsigned int version)
+  {
+    //ar & const_cast<double &>(BondThreshold);
+    ar & BondLengthMatrix;
+    ar & IsAngstroem;
+  }
+
+  //!> half width of the interval for allowed bond distances
+  static const double BondThreshold;
   //!> Matrix with bond lenth per two elements
   MatrixContainer *BondLengthMatrix;