Changeset 93d120 for src

Timestamp:

Oct 13, 2009, 4:42:30 PM (16 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:

c4d4df

Parents:

407536

git-author:

Frederik Heber <heber@…> (10/13/09 16:40:34)

git-committer:

Frederik Heber <heber@…> (10/13/09 16:42:30)

Message:

Fixed broken test "Fragmentation - Fragmentation".

• BUGFIX: Code was split into CombineAllOrderListIntoOne() and FreeAllOrdersList(). In the first the combining is done and because RootStack is needed, we push_back() all pop_front() all RootKeyNr. However, the loop test was still .empty(), which never happened and an error was thrown as same keysets were tried to be inserted (assumed). Now, we store the last RootKeyNr by back() and compare the current to it. Test runs through fine.

File:

• src/molecule_fragmentation.cpp (modified) (5 diffs)

src/molecule_fragmentation.cpp

@@ -1205 +1205 @@
 
   // prepare root level (SP = 0) and a loop bond denoting Root
-  for (int i=1;i<Order;i++)
+  for (int i=Order;i--;)
     FragmentSearch.BondsPerSPCount[i] = 0;
   FragmentSearch.BondsPerSPCount[0] = 1;
@@ -1347 +1347 @@
     while (Binder->next != FragmentSearch.BondsPerSPList[2*i+1]) {
       Binder = Binder->next;
-      SP ++;
+      SP++;
     }
   }
@@ -1454 +1454 @@
   int RootNr = 0;
   int RootKeyNr = 0;
+  int StartNr = 0;
   int counter = 0;
   int NumLevels = 0;
@@ -1465 +1466 @@
     counter = FragmentList->size();
   }
-  while (!RootStack.empty()) {
+
+  StartNr = RootStack.back();
+  do {
     RootKeyNr = RootStack.front();
     RootStack.pop_front();
@@ -1477 +1480 @@
     RootStack.push_back(Walker->nr);
     RootNr++;
-  }
+  } while (RootKeyNr != StartNr);
   return counter;
 };