Changeset 64bdfd for src

Timestamp:

Feb 27, 2013, 12:43:29 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:

5c3ad5

Parents:

035c0d

git-author:

Frederik Heber <heber@…> (12/19/12 15:31:05)

git-committer:

Frederik Heber <heber@…> (02/27/13 12:43:29)

Message:

Changed Extractor's combineArguments() to neglect same arguments.

• so far, we just add the two given argument vectors. Now, they are sorted and made unique.

Location:

src/FunctionApproximation

Files:

• Extractors.cpp (modified) (2 diffs)
• FunctionArgument.hpp (modified) (2 diffs)

src/FunctionApproximation/Extractors.cpp

@@ -40 +40 @@
 #include <vector>
 #include <boost/assign.hpp>
+#include <boost/bind.hpp>
 #include <boost/foreach.hpp>
+
+#include "CodePatterns/Assert.hpp"
+#include "CodePatterns/Log.hpp"
+
+#include "LinearAlgebra/Vector.hpp"
+
+#include "FunctionApproximation/Extractors.hpp"
+#include "FunctionApproximation/FunctionArgument.hpp"
+
+using namespace boost::assign;
 
 #include "CodePatterns/Assert.hpp"
@@ -596 +607 @@
   FunctionModel::arguments_t args(firstargs);
   args.insert(args.end(), secondargs.begin(), secondargs.end());
+//  return args;
+  std::sort(args.begin(), args.end(),
+      boost::bind(&argument_t::operator<, _1, _2));
+  FunctionModel::arguments_t::iterator iter =
+      std::unique(args.begin(), args.end(), 
+          boost::bind(&argument_t::operator==, _1, _2));
+  args.erase(iter, args.end());
   return args;
 }
+

src/FunctionApproximation/FunctionArgument.hpp

@@ -98 +98 @@
   }
 
+  /** Comparator with respect to the pair of types.
+   *
+   * \note We'll have this as static function to allow usage in e.g. STL's sort.
+   *
+   * \param one first argument
+   * \param other other argument to compare to \a one to
+   * \return true - first type is less or if equal, second type is less, else
+   */
+  bool static TypeComparator(const argument_t &one, const argument_t &other)
+  {
+    if (one.types.first < other.types.first)
+      return true;
+    else if (one.types.first > other.types.first)
+      return false;
+    else
+      return one.types.second < other.types.second;
+  }
+
   /** Comparator with respect to the pair of indices.
    *
@@ -114 +132 @@
     else
       return one.indices.second < other.indices.second;
+  }
+
+  /** Less comparator for FunctionArgument.
+   *
+   * @param other other argument to compare to
+   * @return true - this argument is less than \a other, false - else
+   */
+  bool operator<(const argument_t &other) const
+  {
+    if (types.first < other.types.first)
+      return true;
+    else if (types.first > other.types.first)
+      return false;
+    else if (types.second < other.types.second)
+      return true;
+    else if (types.second > other.types.second)
+      return false;
+    else {
+      if (indices.first < other.indices.first)
+        return true;
+      else if (indices.first > other.indices.first)
+        return false;
+      else
+        return indices.second < other.indices.second;
+    }
+  }
+
+  /** Equality operator for FunctionArgument.
+   *
+   * \note This compares only types and indices.
+   *
+   * @param other other argument to compare to
+   * @return true - this argument is equal to \a other, false - else
+   */
+  bool operator==(const argument_t &other) const
+  {
+    if (types.first != other.types.first)
+      return false;
+    else if (types.second != other.types.second)
+      return false;
+    if (indices.first != other.indices.first)
+      return false;
+    else if (indices.second != other.indices.second)
+      return false;
+    else
+      return true;
   }