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 e0cf82 was ee9018, checked in by Frederik Heber <heber@…>, 11 years ago |
InterfaceVMGJob now may also use open boundary (FAS instead of CS).
- so far, according to Julian, only order 2 is implemented correctly.
- we choose between open and periodic boundary conditions by a parameter in
VMGJob.
- VMGFragmentController uses the parameter when instantating VMGJobs.
|
-
Property mode
set to
100644
|
File size:
2.0 KB
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[e9cfc4] | 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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[cd77fc] | 19 | #include "units/particle/bspline.hpp"
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| 20 | #include "units/particle/particle.hpp"
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[e9cfc4] | 21 |
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[fbf143] | 22 | #include "Fragmentation/Summation/Containers/VMGData.hpp"
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| 23 | #include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
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[8f3cdd] | 24 |
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[e9cfc4] | 25 | namespace VMG
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| 26 | {
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[8f3cdd] | 27 | class Grid;
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[e9cfc4] | 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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[e2925fd] | 38 | enum ImportParticles_t {
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| 39 | DontImportParticles=0,
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| 40 | DoImportParticles=1,
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| 41 | };
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| 42 |
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[8f3cdd] | 43 | InterfaceVMGJob(const SamplingGrid &_sampled_input,
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[2bc560] | 44 | VMGData &returndata,
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[cd77fc] | 45 | const std::vector< std::vector< double > > &_particle_positions,
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| 46 | const std::vector< double > &_particle_charges,
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[442cee] | 47 | VMG::Boundary boundary,
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| 48 | int levelMin,
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| 49 | int levelMax,
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[8f3cdd] | 50 | const VMG::Vector &_box_begin,
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| 51 | vmg_float _box_end,
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[cd77fc] | 52 | const int& near_field_cells,
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[e2925fd] | 53 | const ImportParticles_t _ImportParticles=DoImportParticles,
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[b6b21a] | 54 | const bool _DoPrintDebug=false,
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[ee9018] | 55 | int coarseningSteps=9,
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[b6b21a] | 56 | double alpha=1.6
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| 57 | );
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[e9cfc4] | 58 |
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[b123a5] | 59 | ~InterfaceVMGJob() {}
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[e9cfc4] | 60 |
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| 61 | void ImportRightHandSide(VMG::Multigrid& multigrid);
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| 62 | void ExportSolution(VMG::Grid& grid);
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| 63 |
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[cd77fc] | 64 | protected:
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| 65 | VMG::Particle::BSpline spl;
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| 66 |
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[e9cfc4] | 67 | private:
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[cd77fc] | 68 | //!> sampled density on the grid as input
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[8f3cdd] | 69 | const SamplingGrid sampled_input;
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[cd77fc] | 70 | //!> sampled potential on the grid as output
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[2bc560] | 71 | VMGData &returndata;
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[c91572] | 72 | //!> number of grid points per axis as \f$2^{\mathrm{level}}\f$
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[d12d621] | 73 | const int level;
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[cd77fc] | 74 | //!> nuclei charges
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| 75 | std::list<VMG::Particle::Particle> particles;
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[8f3cdd] | 76 |
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| 77 | //!> contains start of grid intervals
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| 78 | double box_begin[3];
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| 79 | //!> contains end of grid intervals
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| 80 | double box_end[3];
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[b6b21a] | 81 |
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[e2925fd] | 82 | //!> whether we import particles (true) or evaluate only
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| 83 | const ImportParticles_t ImportParticles;
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| 84 |
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[b6b21a] | 85 | //!> whether we do print grid for debug visualization or not
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| 86 | const bool DoPrintDebug;
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[e9cfc4] | 87 | };
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| 88 |
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| 89 | }
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| 90 |
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| 91 | #endif /* INTERFACEVMGJOB_HPP_ */
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