Changeset bf12d1 for src/Fragmentation/Summation

Timestamp:

Dec 19, 2012, 3:25:30 PM (12 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:

dda3e8

Parents:

f06d52

git-author:

Frederik Heber <heber@…> (11/19/12 14:21:33)

git-committer:

Frederik Heber <heber@…> (12/19/12 15:25:30)

Message:

FIX: WriteTable might fail because of size_t difference.

• MaxLevel-StartLevel might wrap and hence cause ASSERT in writeTable to wrongly fail.
• added checks in printReceivedFullResults() whether we actually have MaxLevel larger than 2.
• also enhanced documentation a bit.

File:

• src/Fragmentation/Summation/writeTable.hpp (modified) (1 diff)

src/Fragmentation/Summation/writeTable.hpp

@@ -36 +36 @@
   {
     std::stringstream resultstream;
-    // create header line for energy
+
+    /// create header line for energy
     HeaderPrinter header("level");
     boost::mpl::for_each<VectorType>(boost::ref(header));
     resultstream << header.get() << std::endl;
 
-    // print values per line
-    ASSERT( results.size() >= (MaxLevel-StartLevel),
-        "writeTable<M,V>() - results has insufficient size.");
-    for (size_t level = StartLevel; level <= MaxLevel; ++level) {
-      ValuePrinter<MapType, numprecision> values(results[level-1], level);
-      boost::mpl::for_each<VectorType>(boost::ref(values));
-      resultstream << values.get() << std::endl;
+    /// print values per line
+    if (MaxLevel >= StartLevel) {
+      ASSERT( results.size() >= (MaxLevel-StartLevel),
+          "writeTable<M,V>() - results has insufficient size.");
+      for (size_t level = StartLevel; level <= MaxLevel; ++level) {
+        ValuePrinter<MapType, numprecision> values(results[level-1], level);
+        boost::mpl::for_each<VectorType>(boost::ref(values));
+        resultstream << values.get() << std::endl;
+      }
+    } else {
+      ELOG(2, "writeTable does not output as MaxLevel(" << MaxLevel
+          << ") < StartLevel(" << StartLevel << ".");
     }
     return resultstream.str();