source: src/Fragmentation/Automation/SpecificFragmentController_impl.hpp@ a2295a

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
Last change on this file since a2295a was ffe057, checked in by Frederik Heber <heber@…>, 12 years ago

Added SpecificFragmentController and subclasses that contain functions to add type-specific jobs.

  • Property mode set to 100644
File size: 2.5 KB
Line 
1/*
2 * SpecificFragmentController_impl.hpp
3 *
4 * Created on: Aug 27, 2012
5 * Author: heber
6 */
7
8#ifndef SPECIFICFRAGMENTCONTROLLER_IMPL_HPP_
9#define SPECIFICFRAGMENTCONTROLLER_IMPL_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include "SpecificFragmentController.hpp"
18
19#include "CodePatterns/Assert.hpp"
20#include "CodePatterns/toString.hpp"
21
22
23template <typename T>
24void SpecificFragmentController::getResults(std::map<JobId_t, T> &IdData)
25{
26 // receive
27 receiveResults(host, port);
28 RunService("Requesting results");
29 std::vector<FragmentResult::ptr> fragmentresults = getReceivedResults();
30 // convert
31 std::vector<T> fragmentData;
32 ConvertFragmentResultTo<T>(fragmentresults, fragmentData);
33 // put into map
34 IdData.clear();
35 std::vector<FragmentResult::ptr>::const_iterator resultiter = fragmentresults.begin();
36 typename std::vector<T>::const_iterator dataiter = fragmentData.begin();
37 for(;resultiter != fragmentresults.end(); ++resultiter, ++dataiter) {
38#ifndef NDEBUG
39 std::pair<typename std::map<JobId_t, T>::iterator, bool> inserter =
40#endif
41 IdData.insert( std::make_pair( (*resultiter)->getId(), *dataiter) );
42 ASSERT( inserter.second,
43 "SpecificFragmentController::getResults() - result id "
44 +toString(inserter.first->first)+" already present.");
45 }
46 ASSERT( dataiter == fragmentData.end(),
47 "SpecificFragmentController::getResults() - fragmentresults and fragmentdata differ in size.");
48}
49
50template <typename T>
51void SpecificFragmentController::ConvertFragmentResultTo(
52 const std::vector<FragmentResult::ptr> &results,
53 std::vector<T> &fragmentData)
54{
55 // extract results
56 fragmentData.clear();
57 fragmentData.reserve(results.size());
58
59 LOG(2, "DEBUG: Parsing now through " << results.size() << " results.");
60 for (std::vector<FragmentResult::ptr>::const_iterator iter = results.begin();
61 iter != results.end(); ++iter) {
62 //LOG(1, "RESULT: job #"+toString((*iter)->getId())+": "+toString((*iter)->result));
63 T extractedData;
64 std::stringstream inputstream((*iter)->result);
65 LOG(2, "DEBUG: First 50 characters FragmentResult's string: "+(*iter)->result.substr(0, 50));
66 boost::archive::text_iarchive ia(inputstream);
67 ia >> extractedData;
68 LOG(1, "INFO: extracted data is " << extractedData << ".");
69 fragmentData.push_back(extractedData);
70 }
71
72 ASSERT( results.size() == fragmentData.size(),
73 "ConvertFragmentResultTo() - the number of extracted data differs from the number of results.");
74}
75
76
77#endif /* SPECIFICFRAGMENTCONTROLLER_IMPL_HPP_ */
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