Changeset 0f5d38 for src/Potentials/CompoundPotential.cpp

Timestamp:

Aug 9, 2013, 2:20:35 PM (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:

51e0e3

Parents:

f0025d

git-author:

Frederik Heber <heber@…> (06/25/13 10:54:50)

git-committer:

Frederik Heber <heber@…> (08/09/13 14:20:35)

Message:

Added getSpecificFilter() and getSpecificArgumentCount() to FunctionModel.

• implemented getSpecificArgumentCount() in all specific potentials.
• added NoOp_filterfunction to Helpers.
• enhanced Documentation on FunctionModel on new Extractor,Filter,Count system.
• rewrote CompoundPotential::getSpecificExtractor() using Helpers::returnEmptyArguments() such that first model does not have to be treated special anymore.

File:

• src/Potentials/CompoundPotential.cpp (modified) (3 diffs)

src/Potentials/CompoundPotential.cpp

@@ -53 +53 @@
 #include "FunctionApproximation/Extractors.hpp"
 #include "Potentials/EmpiricalPotential.hpp"
+#include "Potentials/helpers.hpp"
 #include "Potentials/PotentialRegistry.hpp"
 
@@ -433 +434 @@
 {
   // create initial returnfunction
-  particletypes_per_model_t::const_iterator typesiter = particletypes_per_model.begin();
-  Fragment::charges_t charges;
-  {
-    charges.resize((*typesiter).size());
-    std::transform((*typesiter).begin(), (*typesiter).end(),
-        charges.begin(), boost::lambda::_1);
-  }
   FunctionModel::extractor_t returnfunction =
-    boost::bind(&Extractors::gatherAllDistancesFromFragment,
-        boost::bind(&Fragment::getPositions, _1),
-        boost::bind(&Fragment::getCharges, _1),
-        charges,  // no crefs here as are temporaries!
-        _2);
+      boost::bind(&Helpers::returnEmptyArguments);
 
   // every following fragments combines its arguments with the initial function
-  for (; typesiter != particletypes_per_model.end(); ++typesiter) {
+  for (particletypes_per_model_t::const_iterator typesiter = particletypes_per_model.begin();
+      typesiter != particletypes_per_model.end(); ++typesiter) {
     Fragment::charges_t charges;
     {
@@ -468 +459 @@
   return returnfunction;
 }
+
+FunctionModel::filter_t CompoundPotential::getSpecificFilter() const
+{
+  // we must concatenate all filtered arguments here
+  // create initial returnfunction
+  FunctionModel::filter_t returnfunction =
+      boost::bind(&Helpers::returnEmptyArguments);
+
+  // every following fragments combines its arguments with the initial function
+  for (models_t::const_iterator modeliter = models.begin();
+      modeliter != models.end(); ++modeliter) {
+    returnfunction =
+          boost::bind(&Extractors::concatenateArguments,
+              boost::bind(returnfunction, _1),
+              boost::bind((*modeliter)->getSpecificFilter(), _1)
+        );
+  }
+  return returnfunction;
+}
+
+size_t CompoundPotential::getSpecificArgumentCount() const
+{
+  std::vector<size_t> argument_counts(models.size(), 0);
+  std::transform(models.begin(), models.end(), argument_counts.begin(),
+      boost::bind(&FunctionModel::getSpecificArgumentCount, _1));
+  return std::accumulate(argument_counts.begin(), argument_counts.end(), 0,
+      std::plus<size_t>());
+}
+