- Timestamp:
- Feb 27, 2013, 12:39:03 PM (12 years ago)
- 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:
- 7b019a
- Parents:
- 9897ee9
- git-author:
- Frederik Heber <heber@…> (12/07/12 14:48:44)
- git-committer:
- Frederik Heber <heber@…> (02/27/13 12:39:03)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
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-
src/FunctionApproximation/Extractors.cpp
r9897ee9 r69fcba 348 348 } 349 349 350 const Fragment::position_t& getPositionToChargeIter( 351 const Fragment::positions_t& positions, 352 const Fragment::charges_t& charges, 353 const Extractors::chargeiter_t &iter 354 ) 355 { 356 Fragment::positions_t::const_iterator positer = positions.begin(); 357 std::advance(positer, std::distance(charges.begin(), iter)); 358 const Fragment::position_t &position = *positer; 359 return position; 360 } 361 362 350 363 FunctionModel::arguments_t 351 364 Extractors::_detail::convertTargetsToArguments( … … 357 370 { 358 371 FunctionModel::arguments_t args; 359 // create arguments from each combination 372 // create arguments from each combination. We cannot use 373 // gatherallSymmetricDistanceArguments() because it would not create the 374 // correct indices. 360 375 for (targets_per_combination_t::const_iterator iter = combinations.begin(); 361 376 iter != combinations.end(); 362 377 ++iter) { 363 Fragment::positions_t partpositions; 364 Fragment::charges_t partcharges; 365 partpositions.reserve(iter->size()); 366 partcharges.reserve(iter->size()); 367 for(chargeiters_t::const_iterator targetiter = iter->begin(); 368 targetiter != iter->end(); 369 ++targetiter) { 370 Fragment::positions_t::const_iterator positer = positions.begin(); 371 std::advance(positer, std::distance(charges.begin(), *targetiter)); 372 partpositions.push_back(*positer); 373 partcharges.push_back(**targetiter); 374 } 375 FunctionModel::arguments_t partargs = 376 gatherAllSymmetricDistanceArguments(partpositions, partcharges, globalid); 377 args.insert(args.end(), partargs.begin(), partargs.end()); 378 for(chargeiters_t::const_iterator firstiter = iter->begin(); 379 firstiter != iter->end(); 380 ++firstiter) { 381 const Fragment::position_t &firstpos = 382 getPositionToChargeIter(positions, charges, *firstiter); 383 const Vector firsttemp(firstpos[0],firstpos[1],firstpos[2]); 384 for(chargeiters_t::const_iterator seconditer = firstiter; 385 seconditer != iter->end(); 386 ++seconditer) { 387 if (firstiter == seconditer) 388 continue; 389 const Fragment::position_t &secondpos = 390 getPositionToChargeIter(positions, charges, *seconditer); 391 const Vector secondtemp(secondpos[0],secondpos[1],secondpos[2]); 392 argument_t arg; 393 arg.distance = firsttemp.distance(secondtemp); 394 arg.indices.first = std::distance(charges.begin(), *firstiter); 395 arg.indices.second = std::distance(charges.begin(), *seconditer); 396 arg.types.first = **firstiter; 397 arg.types.second = **seconditer; 398 args.push_back( arg ); 399 } 400 } 378 401 } 379 402
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