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
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1 | /*
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2 | * InterfaceVMGJob.hpp
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3 | *
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4 | * Created on: 10.06.2012
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5 | * Author: Frederik Heber
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6 | */
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7 |
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8 | #ifndef INTERFACEVMGJOB_HPP_
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9 | #define INTERFACEVMGJOB_HPP_
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10 |
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11 | #ifdef HAVE_CONFIG_H
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12 | #include <config.h>
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13 | #endif
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14 |
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15 | #include <boost/function.hpp>
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16 |
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17 | #include "base/interface.hpp"
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18 | #include "base/vector.hpp"
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19 | #include "units/particle/bspline.hpp"
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20 | #include "units/particle/particle.hpp"
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21 |
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22 | #include "Fragmentation/Summation/Containers/VMGData.hpp"
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23 | #include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
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24 |
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25 | namespace VMG
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26 | {
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27 | class Grid;
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28 | class MGGrid;
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29 | class MGMultigrid;
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30 | }
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31 |
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32 | namespace VMGInterfaces
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33 | {
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34 |
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35 | class InterfaceVMGJob : public VMG::Interface
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36 | {
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37 | public:
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38 | InterfaceVMGJob(const SamplingGrid &_sampled_input,
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39 | VMGData &returndata,
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40 | const std::vector< std::vector< double > > &_particle_positions,
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41 | const std::vector< double > &_particle_charges,
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42 | VMG::Boundary boundary,
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43 | int levelMin,
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44 | int levelMax,
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45 | const VMG::Vector &_box_begin,
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46 | vmg_float _box_end,
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47 | const int& near_field_cells,
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48 | const bool _DoPrintDebug=false,
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49 | int coarseningSteps=0,
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50 | double alpha=1.6
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51 | );
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52 |
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53 | ~InterfaceVMGJob() {}
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54 |
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55 | void ImportRightHandSide(VMG::Multigrid& multigrid);
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56 | void ExportSolution(VMG::Grid& grid);
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57 |
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58 | protected:
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59 | VMG::Particle::BSpline spl;
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60 |
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61 | private:
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62 | //!> sampled density on the grid as input
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63 | const SamplingGrid sampled_input;
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64 | //!> sampled potential on the grid as output
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65 | VMGData &returndata;
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66 | //!> number of grid points per axis as \f$2^{\mathrm{level}}\f$
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67 | const int level;
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68 | //!> nuclei charges
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69 | std::list<VMG::Particle::Particle> particles;
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70 |
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71 | //!> contains start of grid intervals
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72 | double box_begin[3];
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73 | //!> contains end of grid intervals
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74 | double box_end[3];
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75 |
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76 | //!> whether we do print grid for debug visualization or not
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77 | const bool DoPrintDebug;
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78 | };
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79 |
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80 | }
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81 |
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82 | #endif /* INTERFACEVMGJOB_HPP_ */
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