Changeset 1829c4 for src/vector.cpp

Timestamp:

Apr 29, 2010, 4:03:30 PM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

c61c87

Parents:

1f7864

Message:

FIX: Bug that caused memory corruption in Vector::GetOneNormalVector() when a two component system was given

File:

• src/vector.cpp (modified) (1 diff)

src/vector.cpp

@@ -647 +647 @@
   for (j=NDIM;j--;)
     Components[j] = -1;
+
+  // in two component-systems we need to find the one position that is zero
+  int zeroPos = -1;
   // find two components != 0
-  for (j=0;j<NDIM;j++)
+  for (j=0;j<NDIM;j++){
     if (fabs(GivenVector[j]) > MYEPSILON)
       Components[Last++] = j;
+    else
+      // this our zero Position
+      zeroPos = j;
+  }
 
   switch(Last) {
     case 3:  // threecomponent system
+      // the position of the zero is arbitrary in three component systems
+      zeroPos = Components[2];
     case 2:  // two component system
       norm = sqrt(1./(GivenVector[Components[1]]*GivenVector[Components[1]]) + 1./(GivenVector[Components[0]]*GivenVector[Components[0]]));
-      x[Components[2]] = 0.;
+      at(zeroPos) = 0.;
       // in skp both remaining parts shall become zero but with opposite sign and third is zero
-      x[Components[1]] = -1./GivenVector[Components[1]] / norm;
-      x[Components[0]] = 1./GivenVector[Components[0]] / norm;
+      at(Components[1]) = -1./GivenVector[Components[1]] / norm;
+      at(Components[0]) = 1./GivenVector[Components[0]] / norm;
       return true;
       break;
     case 1: // one component system
       // set sole non-zero component to 0, and one of the other zero component pendants to 1
-      x[(Components[0]+2)%NDIM] = 0.;
-      x[(Components[0]+1)%NDIM] = 1.;
-      x[Components[0]] = 0.;
+      at((Components[0]+2)%NDIM) = 0.;
+      at((Components[0]+1)%NDIM) = 1.;
+      at(Components[0]) = 0.;
       return true;
       break;