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 d2a0f6d was d2a0f6d, checked in by Frederik Heber <heber@…>, 13 years ago |
VMGJob can now be conditionally compiled in via --with-vmg.
- requires vmg library from scafacos project which is can be brought in via
a modified .pc file.
- AC_ARG_ENABLE checks for vmg, PKG_CHECK_MODULE for VMG.
- added AM_CONDITIONAL CONDVMG for this purpose.
|
-
Property mode
set to
100644
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File size:
1.5 KB
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1 | /*
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2 | * VMGJob.hpp
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3 | *
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4 | * Created on: Jul 12, 2012
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5 | * Author: heber
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6 | */
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7 |
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8 | #ifndef VMGJOB_HPP_
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9 | #define VMGJOB_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 | #include "boost/serialization/vector.hpp"
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19 |
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20 | #include "JobMarket/Jobs/FragmentJob.hpp"
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21 |
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22 | #include <vector>
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23 |
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24 | /** This class encapsulates a VMG Job.
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25 | *
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26 | * VMGJob calculates the long-range contribution that is missed out so far in the
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27 | * MPQCJob where the SCF cycle is calculated. To this end
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28 | *
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29 | */
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30 | class VMGJob : public FragmentJob
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31 | {
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32 | public:
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33 | /** Constructor for class VMGJob.
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34 | *
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35 | * @param _JobId id of the job
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36 | * @param _sampled_input vector of sampled points of the grid as right-hand side
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37 | */
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38 | VMGJob(const JobId_t _JobId, const std::vector< double > &_sampled_input);
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39 | virtual ~VMGJob();
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40 |
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41 | FragmentResult::ptr Work();
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42 |
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43 | private:
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44 | //!> contents of the input file
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45 | const std::vector< double > sampled_input;
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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 | VMGJob();
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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::vector< double > &>(sampled_input);
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59 | }
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60 | };
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61 |
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62 | // we need to give this class a unique key for serialization
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63 | // its is only serialized through its base class FragmentJob
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64 | BOOST_CLASS_EXPORT_KEY(VMGJob)
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65 |
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66 | #endif /* VMGJOB_HPP_ */
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