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 bae7bc was 238868, checked in by Frederik Heber <heber@…>, 12 years ago |
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Added VMGDebugGridJob that just prints given sampled grid as VTK grid.
- this is to allow inspecting the potential on the various summed levels.
- added to FragmentationAutomationAction::performCall().
|
-
Property mode
set to
100644
|
|
File size:
1.2 KB
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| 1 | /*
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| 2 | * VMGDebugGridFragmentController.hpp
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| 3 | *
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| 4 | * Created on: Aug 27, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef VMGDEBUGGRIDFRAGMENTCONTROLLER_HPP_
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| 9 | #define VMGDEBUGGRIDFRAGMENTCONTROLLER_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 "Fragmentation/Automation/SpecificFragmentController.hpp"
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| 18 |
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| 19 | #include <map>
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| 20 | #include <string>
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| 21 | #include <vector>
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| 22 |
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| 23 | #include "JobMarket/JobId.hpp"
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| 24 |
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| 25 | #include "Fragmentation/SetValues/Fragment.hpp"
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| 26 | #include "Jobs/Grid/SamplingGrid.hpp"
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| 27 | #include "Jobs/MPQCData.hpp"
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| 28 | #include "Jobs/VMGData.hpp"
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| 29 |
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| 30 | /** This class uses SpecificFragmentController with functions to add specificly
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| 31 | * VMGJobs.
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| 32 | */
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| 33 | class VMGDebugGridFragmentController : public SpecificFragmentController
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| 34 | {
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| 35 | public:
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| 36 | VMGDebugGridFragmentController(boost::asio::io_service &io_service) :
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| 37 | SpecificFragmentController(io_service)
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| 38 | {}
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| 39 | virtual ~VMGDebugGridFragmentController()
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| 40 | {}
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| 41 |
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| 42 | bool createDebugJobs(
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| 43 | const std::vector<SamplingGrid> &full_sampled_grid);
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| 44 |
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| 45 | // there are no results but server has empty string nonetheless
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| 46 | void getResults(std::map<JobId_t, std::string> &fragmentData) {
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| 47 | SpecificFragmentController::getResults<std::string>(fragmentData);
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| 48 | }
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| 49 | };
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| 50 |
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| 51 |
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| 52 | #endif /* VMGDEBUGGRIDFRAGMENTCONTROLLER_HPP_ */
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