Changeset 675cd6 for src/Fragmentation/Summation/Summator.hpp

Timestamp:

Oct 17, 2013, 7:24:06 AM (11 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:

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)

Message:

(Orthogonal)Summator are notified via out-of-range matrixnr to omit contribution.

• (Orthogonal)Summator uses ZeroInstance as default value and sets the value only when given matrixnr from lookup is within range.
• this is preparatory for masking certain fragment results in the summation process.

File:

• src/Fragmentation/Summation/Summator.hpp (modified) (4 diffs)

src/Fragmentation/Summation/Summator.hpp

@@ -22 +22 @@
 #include "Fragmentation/Summation/Summation.hpp"
 #include "Fragmentation/Summation/SetValue.hpp"
+#include "Fragmentation/Summation/ZeroInstance.hpp"
 
 /** Summator is a general class for making us of Summation.
@@ -50 +51 @@
  * \endcode
  * i.e. at_key knows the correct type!
+ *
+ * Note that you may skip values in the summation by setting their index in
+ * _MatrixNrLookup to something outside the range of [0,_data.size()], e.g.
+ * -1.
  *
  */
@@ -157 +162 @@
   {
     // if we just have one indexset, we don't need to get rid of the "union index set"
-    typename Summation<MapValue>::InputValues_t values(data.size());
+    typename Summation<MapValue>::InputValues_t values(data.size(), ZeroInstance<MapValue>());
     for (typename std::map<JobId_t, MapType>::const_iterator dataiter = data.begin();
         dataiter != data.end(); ++dataiter) {
@@ -167 +172 @@
           "Summation<>::createValues() - MatrixNrLookup does not contain id "
           +toString(jobid)+".");
-      values[ nriter->second ] = value;
+      if ((nriter->second >= 0 ) && (nriter->second < data.size()))
+        values[ nriter->second ] = value;
     }
     return values;