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 105b72 was 3d9a8d, checked in by Frederik Heber <heber@…>, 12 years ago |
SamplingGrid has no more size parameter but an end array.
- this rather fits into scheme with the later to come window.
- also several changes in interface due to SamplingGrid::size -> ::end[3]
replacement.
|
-
Property mode
set to
100644
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File size:
1.4 KB
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1 | /*
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2 | * MPQCJob.hpp
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3 | *
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4 | * Created on: Jul 10, 2012
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5 | * Author: heber
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6 | */
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7 |
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8 | #ifndef MPQCJOB_HPP_
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9 | #define MPQCJOB_HPP_
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10 |
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11 |
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12 | // include config.h
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13 | #ifdef HAVE_CONFIG_H
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14 | #include <config.h>
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15 | #endif
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16 |
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17 | #include "boost/serialization/export.hpp"
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18 |
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19 | #include "JobMarket/Jobs/FragmentJob.hpp"
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20 |
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21 | #include "Jobs/Grid/SamplingGridProperties.hpp"
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22 |
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23 | #include <string>
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24 |
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25 | /** This class encapsulates a MPQC Job.
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26 | *
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27 | */
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28 | class MPQCJob : public FragmentJob
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29 | {
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30 | public:
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31 | MPQCJob(
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32 | const JobId_t _JobId,
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33 | const std::string &_inputfile,
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34 | const double _begin[3],
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35 | const double _end[3],
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36 | const int _level);
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37 | virtual ~MPQCJob();
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38 |
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39 | FragmentResult::ptr Work();
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40 |
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41 | private:
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42 | //!> contents of inputfile
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43 | const std::string inputfile;
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44 | //!> information for how to sample the density
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45 | const SamplingGridProperties grid;
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46 |
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47 | private:
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48 | /** private default cstor for serialization only
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49 | */
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50 | MPQCJob();
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51 |
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52 | friend class boost::serialization::access;
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53 | // serialization
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54 | template <typename Archive>
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55 | void serialize(Archive& ar, const unsigned int version)
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56 | {
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57 | ar & boost::serialization::base_object<FragmentJob>(*this);
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58 | ar & const_cast<std::string &>(inputfile);
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59 | ar & const_cast<SamplingGridProperties &>(grid);
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60 | }
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61 | };
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62 |
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63 | // we need to give this class a unique key for serialization
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64 | // its is only serialized through its base class FragmentJob
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65 | BOOST_CLASS_EXPORT_KEY(MPQCJob)
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66 |
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67 | #endif /* MPQCJOB_HPP_ */
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