Changeset 9c27b0 for src/Graph/BondGraph.cpp

Timestamp:

Oct 20, 2011, 7:04:50 AM (14 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, Candidate_v1.7.0, 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:

a8b9136

Parents:

45f835 (diff), b1ac7a (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'MatrixContainer_Serialization_rewrite' into stable

File:

• src/Graph/BondGraph.cpp (modified) (6 diffs)

src/Graph/BondGraph.cpp

@@ -26 +26 @@
 #include "Graph/BondGraph.hpp"
 #include "Box.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "CodePatterns/Info.hpp"
 #include "CodePatterns/Log.hpp"
@@ -32 +32 @@
 #include "CodePatterns/Verbose.hpp"
 #include "molecule.hpp"
-#include "parser.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
+#include "Fragmentation/MatrixContainer.hpp"
 #include "LinearAlgebra/Vector.hpp"
 #include "World.hpp"
@@ -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) :
@@ -47 +52 @@
 BondGraph::~BondGraph()
 {
+  CleanupBondLengthTable();
+}
+
+void BondGraph::CleanupBondLengthTable()
+{
   if (BondLengthMatrix != NULL) {
     delete(BondLengthMatrix);
@@ -63 +73 @@
     LOG(1, "MatrixContainer for Bond length already present, removing.");
     delete(BondLengthMatrix);
+    BondLengthMatrix = NULL;
   }
   TempContainer = new MatrixContainer;
@@ -222 +233 @@
 }
 
+bool BondGraph::operator==(const BondGraph &other) const
+{
+  if (IsAngstroem != other.IsAngstroem)
+    return false;
+  if (((BondLengthMatrix != NULL) && (other.BondLengthMatrix == NULL))
+      || ((BondLengthMatrix == NULL) && (other.BondLengthMatrix != NULL)))
+    return false;
+  if ((BondLengthMatrix != NULL) && (other.BondLengthMatrix != NULL))
+    if (*BondLengthMatrix != *other.BondLengthMatrix)
+      return false;
+  return true;
+}