Changeset 69682a

Timestamp:

Mar 8, 2017, 9:46:36 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

ba1152

Parents:

494d1f

git-author:

Frederik Heber <heber@…> (03/06/17 13:50:46)

git-committer:

Frederik Heber <heber@…> (03/08/17 21:46:36)

Message:

LinearAlgebra's static Vectors are now ignore Memory::ignore()'d there.

• this is necessary as although zeroVec and unitVec are static, the contained VectorContent is not (but heap-allocated) and hence fails the MemDebug check. We fixed this so far inside molecuilder via cleanUp(), however this fails now with molecuilder_mpqc. Now we use static functions that internally contain a unique VectorContent* that is Memory::ignore()'d.

Files:

• ThirdParty/LinearAlgebra/src/LinearAlgebra/Vector.cpp (modified) (1 diff)
• src/cleanUp.cpp (modified) (1 diff)

ThirdParty/LinearAlgebra/src/LinearAlgebra/Vector.cpp

@@ -634 +634 @@
 }
 
-
-// some comonly used vectors
-const Vector zeroVec(0,0,0);
-const Vector unitVec[NDIM]={Vector(1,0,0),Vector(0,1,0),Vector(0,0,1)};
+static VectorContent *& setUnitVectorContent(VectorContent *&_content, const size_t _axis)
+{
+  _content->at(_axis) = 1.;
+  return _content;
+}
+
+// some commonly used vectors
+VectorContent *VCs[4] = {
+    Memory::ignore(new VectorContent((size_t) NDIM)),
+    Memory::ignore(new VectorContent((size_t) NDIM)),
+    Memory::ignore(new VectorContent((size_t) NDIM)),
+    Memory::ignore(new VectorContent((size_t) NDIM))
+};
+
+const Vector zeroVec(VCs[0]);
+const Vector unitVec[NDIM]={
+    Vector(setUnitVectorContent(VCs[1],0)),
+    Vector(setUnitVectorContent(VCs[2],1)),
+    Vector(setUnitVectorContent(VCs[3],2))
+};

src/cleanUp.cpp

@@ -84 +84 @@
 void AddStaticEntitiestoIgnoreList()
 {
-  // zeroVec and unitVec are global variables (on the stack) but vectorContent
-  // within is situated on the heap and has to be ignored
-  Memory::ignore(zeroVec.get());
-  Memory::ignore(unitVec[0].get());
-  Memory::ignore(unitVec[1].get());
-  Memory::ignore(unitVec[2].get());
-
   // XmlParser has static instance that uses vectorContent as well
   Memory::ignore(FormatParser< xml >::defaultAtomInfo.field.get());