source: src/Jobs/MPQCJob.hpp@ d12d621

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 d12d621 was d12d621, checked in by Frederik Heber <heber@…>, 12 years ago

VMGJob, MPQCJob, and MPQCData now contain information how to sample the density.

  • begin, size, and level are stored in the classes. Additionally, InterfaceVMG stores the level as VMG::Interface::levelMax is private.
  • We obtain begin and size via the domain size of the system, the level is set via an arbitrary constant that later has to be adapted to the required accuracy.
  • MPQCJob is uses by mpqc to place the infor in resulting MPQCData, wherefrom VMGJobs are constructed that now also contain the vector of sample points.
  • Property mode set to 100644
File size: 1.5 KB
Line 
1/*
2 * MPQCJob.hpp
3 *
4 * Created on: Jul 10, 2012
5 * Author: heber
6 */
7
8#ifndef MPQCJOB_HPP_
9#define MPQCJOB_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include "boost/serialization/export.hpp"
18
19#include "JobMarket/Jobs/FragmentJob.hpp"
20
21#include <string>
22
23/** This class encapsulates a MPQC Job.
24 *
25 */
26class MPQCJob : public FragmentJob
27{
28public:
29 MPQCJob(
30 const JobId_t _JobId,
31 const std::string &_inputfile,
32 const double _begin[3],
33 const double _size,
34 const int _level);
35 virtual ~MPQCJob();
36
37 FragmentResult::ptr Work();
38
39private:
40 //!> contents of the input file
41 const std::string inputfile;
42 //!> offset of grid
43 double begin[3];
44 //!> size of grid, i.e. edge length of cubic(!) domain
45 const double size;
46 //!> level, i.e. \f$2^{\text{level}}\f$ grid points per axis
47 const int level;
48
49private:
50 /** private default cstor for serialization only
51 */
52 MPQCJob();
53
54 friend class boost::serialization::access;
55 // serialization
56 template <typename Archive>
57 void serialize(Archive& ar, const unsigned int version)
58 {
59 ar & boost::serialization::base_object<FragmentJob>(*this);
60 ar & const_cast<std::string &>(inputfile);
61 int i;
62 for (i=0; i<3; ++i)
63 ar & begin[i];
64 ar & const_cast<double &>(size);
65 ar & const_cast<int &>(level);
66 }
67};
68
69// we need to give this class a unique key for serialization
70// its is only serialized through its base class FragmentJob
71BOOST_CLASS_EXPORT_KEY(MPQCJob)
72
73#endif /* MPQCJOB_HPP_ */
Note: See TracBrowser for help on using the repository browser.