Changeset 675cd6 for src/Fragmentation/Summation/Summator.hpp
- Timestamp:
- Oct 17, 2013, 7:24:06 AM (11 years ago)
- 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:
- 0588e9
- Parents:
- 58952a
- git-author:
- Frederik Heber <heber@…> (09/26/13 16:17:15)
- git-committer:
- Frederik Heber <heber@…> (10/17/13 07:24:06)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
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src/Fragmentation/Summation/Summator.hpp
r58952a r675cd6 22 22 #include "Fragmentation/Summation/Summation.hpp" 23 23 #include "Fragmentation/Summation/SetValue.hpp" 24 #include "Fragmentation/Summation/ZeroInstance.hpp" 24 25 25 26 /** Summator is a general class for making us of Summation. … … 50 51 * \endcode 51 52 * i.e. at_key knows the correct type! 53 * 54 * Note that you may skip values in the summation by setting their index in 55 * _MatrixNrLookup to something outside the range of [0,_data.size()], e.g. 56 * -1. 52 57 * 53 58 */ … … 157 162 { 158 163 // if we just have one indexset, we don't need to get rid of the "union index set" 159 typename Summation<MapValue>::InputValues_t values(data.size() );164 typename Summation<MapValue>::InputValues_t values(data.size(), ZeroInstance<MapValue>()); 160 165 for (typename std::map<JobId_t, MapType>::const_iterator dataiter = data.begin(); 161 166 dataiter != data.end(); ++dataiter) { … … 167 172 "Summation<>::createValues() - MatrixNrLookup does not contain id " 168 173 +toString(jobid)+"."); 169 values[ nriter->second ] = value; 174 if ((nriter->second >= 0 ) && (nriter->second < data.size())) 175 values[ nriter->second ] = value; 170 176 } 171 177 return values;
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