Changeset 917300 for src/Bond

Timestamp:

Feb 10, 2015, 1:51:55 PM (10 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:

e23fec

Parents:

b56114

git-author:

Frederik Heber <heber@…> (02/10/15 09:23:51)

git-committer:

Frederik Heber <heber@…> (02/10/15 13:51:55)

Message:

FIX: UndoRedoHelpers' AddBondsFromBondInfo would add bonds doubly.

• also, if adding goes wrong, added bonds are now removed again.

Location:

src/Bond

Files:

• BondInfo.cpp (modified) (2 diffs)
• BondInfo.hpp (modified) (1 diff)

src/Bond/BondInfo.cpp

@@ -62 +62 @@
   if ((leftatom == NULL) || (rightatom == NULL)) {
     ELOG(1, "Either of the two atoms " << leftid << " or "
-        << rightid << " does not exists in the world.");
+        << rightid << " does not exist in the world.");
     return false;
   }
   const BondList &leftbonds = leftatom->getListOfBonds();
-  boost::function< bool (const bond::ptr )> predicate =
+  const BondList &rightbonds = rightatom->getListOfBonds();
+  boost::function< bool (const bond::ptr )> leftpredicate =
       boost::bind(static_cast<bool (bond::*)(const int) const>(&bond::Contains), _1, rightid);
-  if (std::find_if(leftbonds.begin(), leftbonds.end(), predicate) != leftbonds.end())
-    return false;
-
-  const BondList &rightbonds = rightatom->getListOfBonds();
-  if (std::find_if(rightbonds.begin(), rightbonds.end(), predicate) != rightbonds.end())
-    return false;
+  boost::function< bool (const bond::ptr )> rightpredicate =
+      boost::bind(static_cast<bool (bond::*)(const int) const>(&bond::Contains), _1, leftid);
+  if ((std::find_if(leftbonds.begin(), leftbonds.end(), leftpredicate) != leftbonds.end())
+      || (std::find_if(rightbonds.begin(), rightbonds.end(), rightpredicate) != rightbonds.end())) {
+    LOG(3, "DEBUG: Bond between atoms " << leftid << " or "
+        << rightid << " is already present in the world.");
+    return true;
+  }
 
   // create bond
@@ -81 +84 @@
   return true;
 }
+
+void BondInfo::RemoveBond() const
+{
+  atom * leftatom = World::getInstance().getAtom(AtomById(leftid));
+  atom * rightatom = World::getInstance().getAtom(AtomById(rightid));
+  leftatom->removeBond(rightatom);
+}

src/Bond/BondInfo.hpp

@@ -37 +37 @@
   bool RecreateBond() const;
 
+  /** Removes the bond whose state is contained in this BondInfo.
+   *
+   */
+  void RemoveBond() const;
+
   //!> id of left bond partner
   atomId_t leftid;