Changeset c6ca23 for src/Fragmentation/Summation/printOrthogonalSum.hpp

Timestamp:

Nov 15, 2012, 3:03:17 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:

c40e15d

Parents:

e72c61

git-author:

Frederik Heber <heber@…> (07/30/12 09:05:53)

git-committer:

Frederik Heber <heber@…> (11/15/12 15:03:17)

Message:

Renamed Summator and printSum to OrthogonalSummator and printOrthogonalSum.

• this is preparatory for introducing a non-orthogonal summator.
• sadly, I don't have a quick answer how to generalize the above to an arbitrary templated (Orthogonal)Summation.

File:

• src/Fragmentation/Summation/printOrthogonalSum.hpp (moved) (moved from src/Fragmentation/Summation/printSum.hpp ) (8 diffs)

src/Fragmentation/Summation/printOrthogonalSum.hpp

@@ -1 +1 @@
 /*
- * printSum.hpp
+ * printOrthogonalSum.hpp
  *
  *  Created on: 29.07.2012
@@ -6 +6 @@
  */
 
-#ifndef PRINTSUM_HPP_
-#define PRINTSUM_HPP_
+#ifndef PRINTORTHOGONALSUM_HPP_
+#define PRINTORTHOGONALSUM_HPP_
 
 // include config.h
@@ -18 +18 @@
 #include "Fragmentation/Summation/IndexSetContainer.hpp"
 #include "Fragmentation/Summation/SubsetMap.hpp"
-#include "Fragmentation/Summation/Summator.hpp"
+#include "Fragmentation/Summation/OrthogonalSummator.hpp"
 
 #include "Fragmentation/Summation/printKeyNames.hpp"
@@ -26 +26 @@
  */
 template <typename MapType>
-struct printSum {
-  /** Constructor takes the arguments that \a Summator also needs and stores
+struct printOrthogonalSum {
+  /** Constructor takes the arguments that \a OrthogonalSummator also needs and stores
    * them internally.
    *
@@ -37 +37 @@
    * \param _MatrixNrLookup lookup from job id to ordering in above vectors
    */
-  printSum(
+  printOrthogonalSum(
       SubsetMap::ptr &_subsetmap,
       const std::vector<MapType> &_data,
@@ -50 +50 @@
   {}
 
-  /** Operator that calls on Summator and prints the value.
+  /** Operator that calls on OrthogonalSummator and prints the value.
    *
    * \note the parameter is needed for boost::mpl::for_each but is not
@@ -59 +59 @@
     // We retrieve the type of the MPQCData member variable from the boost::fusion::map.
     typedef typename boost::fusion::result_of::value_at_key<MapType, MapKey>::type MapValue;
-    // create Summator instance
-    Summator<MapType, MapKey> sum_value(
+    // create OrthogonalSummator instance
+    OrthogonalSummator<MapType, MapKey> sum_value(
         subsetmap, data, jobids, container, MatrixNrLookup
         );
@@ -82 +82 @@
 };
 
-#endif /* PRINTSUM_HPP_ */
+#endif /* PRINTORTHOGONALSUM_HPP_ */