Changeset 16227a for src/Potentials/CompoundPotential.cpp

Timestamp:

Jun 27, 2014, 9:32:55 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:

e1fe7e

Parents:

f4496d

git-author:

Frederik Heber <heber@…> (02/27/14 21:44:28)

git-committer:

Frederik Heber <heber@…> (06/27/14 21:32:55)

Message:

Removed FunctionModel::getSpecificExtractor() that is not needed anymore.

• it was only used in FitPotentialAction generating WorstFragmentMap.
• strangely required to change the order of some libraries (libMolecuilderFragmentation_Summation needed further down).

File:

• src/Potentials/CompoundPotential.cpp (modified) (1 diff)

src/Potentials/CompoundPotential.cpp

@@ -457 +457 @@
 }
 
-FunctionModel::extractor_t CompoundPotential::getSpecificExtractor() const
-{
-  // create initial returnfunction
-  FunctionModel::extractor_t returnfunction =
-      boost::bind(&Helpers::returnEmptyArguments);
-
-  // every following fragments combines its arguments with the initial function
-  for (particletypes_per_model_t::const_iterator typesiter = particletypes_per_model.begin();
-      typesiter != particletypes_per_model.end(); ++typesiter) {
-    Fragment::charges_t charges;
-    {
-      charges.resize((*typesiter).size());
-      std::transform((*typesiter).begin(), (*typesiter).end(),
-          charges.begin(), boost::lambda::_1);
-    }
-
-    returnfunction =
-          boost::bind(&Extractors::concatenateArguments,
-              boost::bind(returnfunction, _1, _2),
-              boost::bind(&Extractors::gatherAllDistancesFromFragment,
-                  boost::bind(&Fragment::getPositions, _1),
-                  boost::bind(&Fragment::getCharges, _1),
-                  charges,  // no crefs here as are temporaries!
-                  _2)
-        );
-  }
-  return returnfunction;
-}
-
 FunctionModel::filter_t CompoundPotential::getSpecificFilter() const
 {