Changeset c6ca23 for src/Fragmentation/Summation

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.

Location:

src/Fragmentation/Summation

Files:

• Makefile.am (modified) (1 diff)
• OrthogonalSummation.hpp (modified) (1 diff)
• OrthogonalSummator.hpp (moved) (moved from src/Fragmentation/Summation/Summator.hpp ) (9 diffs)
• printOrthogonalSum.hpp (moved) (moved from src/Fragmentation/Summation/printSum.hpp ) (8 diffs)
• unittests/Makefile.am (modified) (1 diff)
• unittests/OrthogonalSummationUnitTest.cpp (modified) (1 diff)

src/Fragmentation/Summation/Makefile.am

@@ -11 +11 @@
         Fragmentation/Summation/OrthogonalSummation.hpp \
         Fragmentation/Summation/OrthogonalSummation_impl.hpp \
+        Fragmentation/Summation/OrthogonalSummator.hpp \
         Fragmentation/Summation/printKeyNames.hpp \
-        Fragmentation/Summation/printSum.hpp \
+        Fragmentation/Summation/printOrthogonalSum.hpp \
         Fragmentation/Summation/SetValue.hpp \
         Fragmentation/Summation/SetValueMap.hpp \
         Fragmentation/Summation/SortedVector.hpp \
-        Fragmentation/Summation/SubsetMap.hpp \
-        Fragmentation/Summation/Summator.hpp
+        Fragmentation/Summation/SubsetMap.hpp
 
 

src/Fragmentation/Summation/OrthogonalSummation.hpp

@@ -25 +25 @@
  *
  *  For the given class we require the following functions:
- *  -# operator=(): assigment operator for placement in vector
+ *  -# operator=(): assignment operator for placement in vector
  *  -# operator+=(): addition operator for adding one instance from another
  *  -# operator-=(): subtraction operator for subtracting one instance from another

src/Fragmentation/Summation/OrthogonalSummator.hpp

@@ -1 +1 @@
 /*
- * Summator.hpp
+ * OrthogonalSummator.hpp
  *
  *  Created on: 28.07.2012
@@ -6 +6 @@
  */
 
-#ifndef SUMMATOR_HPP_
-#define SUMMATOR_HPP_
+#ifndef ORTHOGONALSUMMATOR_HPP_
+#define ORTHOGONALSUMMATOR_HPP_
 
 // include config.h
@@ -20 +20 @@
 #include "Jobs/MPQCDataMap.hpp"
 
-/** Summator is a general class for making us of OrthogonalSummation.
+/** OrthogonalSummator is a general class for making us of OrthogonalSummation.
  *
  * The idea is that we want to sum up not only one value but a whole bunch of.
@@ -50 +50 @@
  */
 template <typename MapType, typename MapKey>
-struct Summator {
+struct OrthogonalSummator {
   /** We retrieve the type of the MPQCData member variable from the
    * boost::fusion::map and stored it in this typedef. Note that for
@@ -58 +58 @@
   typedef typename boost::fusion::result_of::value_at_key<MapType, MapKey>::type MapValue;
 
-  /** Constructor for class Summator.
+  /** Constructor for class OrthogonalSummator.
    *
    * \param _subsetmap map with hierarchy of IndexSet's
@@ -67 +67 @@
    * \param _MatrixNrLookup lookup from job id to ordering in above vectors
    */
-  Summator(
+  OrthogonalSummator(
       SubsetMap::ptr &_subsetmap,
       const std::vector<MapType> &_data,
@@ -80 +80 @@
   {
     ASSERT( data.size() == jobids.size(),
-        "Summator() - data and ids don't have same size.");
+        "OrthogonalSummator() - data and ids don't have same size.");
     ASSERT( jobids.size() == MatrixNrLookup.size(),
-        "Summator() - ids and MatrixNrLookup don't have same size.");
+        "OrthogonalSummator() - ids and MatrixNrLookup don't have same size.");
   }
 
@@ -88 +88 @@
    *
    * Initialises instantiated OrthogonalSummation of the respective type via
-   * \a Summator::data, uses OrthogonalSummation::operator() to sum and returns
+   * \a OrthogonalSummator::data, uses OrthogonalSummation::operator() to sum and returns
    * the result.
    *
@@ -129 +129 @@
 
 
-#endif /* SUMMATOR_HPP_ */
+#endif /* ORTHOGONALSUMMATOR_HPP_ */

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_ */

src/Fragmentation/Summation/unittests/Makefile.am

@@ -48 +48 @@
 OrthogonalSummationUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
         ../Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.cpp \
-        ../Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.hpp
+        ../Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.hpp \
+        ../Fragmentation/Summation/OrthogonalSummation.hpp \
+        ../Fragmentation/Summation/OrthogonalSummation_impl.hpp
 OrthogonalSummationUnitTest_LDADD = ${FRAGMENTATIONSUMMATIONLIBS}
 

src/Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.cpp

@@ -59 +59 @@
 // Registers the fixture into the 'registry'
 CPPUNIT_TEST_SUITE_REGISTRATION( OrthogonalSummationTest );
-//
-//template <class T>
-//struct SetValueAllocator {
-//  SetValueAllocator(const T &_value) :
-//    value(_value)
-//  {}
-//  SetValue<T> * operator()(const IndexSet &set) {
-//    SetValue<T> * _instance = new SetValue<T>(set, value);
-//    return _instance;
-//  }
-//private:
-//  //!> internally stored fixed initial value
-//  const T value;
-//};
 
 void OrthogonalSummationTest::setUp()