Changeset 3d444a for src/Fragmentation

Timestamp:

Sep 14, 2016, 6:43:45 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, 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, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, 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_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

da098d2

Parents:

ff7ac6

git-author:

Frederik Heber <heber@…> (09/12/16 14:55:16)

git-committer:

Frederik Heber <heber@…> (09/14/16 18:43:45)

Message:

(Orthogonal)Summation's Sum() can be further simplified now.

Location:

src/Fragmentation/Summation

Files:

• OrthogonalSummation_impl.hpp (modified) (1 diff)
• Summation_impl.hpp (modified) (1 diff)

src/Fragmentation/Summation/OrthogonalSummation_impl.hpp

@@ -71 +71 @@
 T OrthogonalSummation<T>::Sum(const size_t level) const
 {
-  typename SetValueMap<T>::const_iterator iter = setvalues.begin();
   T sum(zeroinstance);
-  if (iter->first->size() <= level)
-    sum += (iter->second)->getContribution();
-  LOG(3, "DEBUG: Contribution from subset "+toString(*(iter->second->getIndexSet()))
-      +" is "+toString(sum)+".");
-  for(++iter;(iter != setvalues.end()) && (iter->first->size() <= level); ++iter) {
+  for(typename SetValueMap<T>::const_iterator iter = setvalues.begin();
+      (iter != setvalues.end()) && (iter->first->size() <= level); ++iter) {
     const T tempvalue = (iter->second)->getContribution();
     sum += tempvalue;

src/Fragmentation/Summation/Summation_impl.hpp

@@ -72 +72 @@
 T Summation<T>::Sum(const size_t level) const
 {
-  typename SetValueMap<T>::const_iterator iter = setvalues.begin();
   T sum(zeroinstance);
-  if (iter->first->size() <= level)
-    sum += (iter->second)->getValue();
-  LOG(3, "DEBUG: Value from subset "+toString(*(iter->second->getIndexSet()))
-      +" is "+toString(sum)+".");
-  for(++iter;(iter != setvalues.end()) && (iter->first->size() <= level); ++iter) {
+  for(typename SetValueMap<T>::const_iterator iter = setvalues.begin();
+      (iter != setvalues.end()) && (iter->first->size() <= level); ++iter) {
     const T tempvalue = (iter->second)->getValue();
     sum += tempvalue;