Changeset ca2cfa for src

Timestamp:

Apr 18, 2011, 12:45:06 PM (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, 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:

455573

Parents:

bf4b9f

git-author:

Frederik Heber <heber@…> (04/18/11 12:44:04)

git-committer:

Frederik Heber <heber@…> (04/18/11 12:45:06)

Message:

FIX: TremoloParser writes neighbours as sorted list.

• TremoloParser::writeNeighbors(): indices of neighbors are now written in sorted manner.

File:

• src/Parser/TremoloParser.cpp (modified) (1 diff)

src/Parser/TremoloParser.cpp

@@ -269 +269 @@
 void TremoloParser::writeNeighbors(ostream* file, int numberOfNeighbors, atom* currentAtom) {
   const BondList& ListOfBonds = currentAtom->getListOfBonds();
-  BondList::const_iterator currentBond = ListOfBonds.begin();
+  // sort bonded indices
+  typedef std::set<atomId_t> sortedIndices;
+  sortedIndices sortedBonds;
+  for (BondList::const_iterator iter = ListOfBonds.begin();
+      iter != ListOfBonds.end(); ++iter)
+    sortedBonds.insert((*iter)->GetOtherAtom(currentAtom)->getId());
+  // print indices
+  sortedIndices::const_iterator currentBond = sortedBonds.begin();
   for (int i = 0; i < numberOfNeighbors; i++) {
-    *file << (currentBond != ListOfBonds.end()
-        ? (*currentBond)->GetOtherAtom(currentAtom)->getId()+1 : 0) << "\t";
-    if (currentBond != ListOfBonds.end())
+    *file << (currentBond != sortedBonds.end() ? (*currentBond)+1 : 0) << "\t";
+    if (currentBond != sortedBonds.end())
       ++currentBond;
   }