Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
stable
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| 1 | /*
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| 2 | * GridDownsampler.hpp
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| 3 | *
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| 4 | * Created on: Jun 9, 2016
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 |
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| 9 | #ifndef GRIDDOWNSAMPLER_HPP_
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| 10 | #define GRIDDOWNSAMPLER_HPP_
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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 <map>
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| 18 |
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| 19 | #include "JobMarket/types.hpp"
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| 20 |
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| 21 | #include "Fragmentation/Summation/Containers/MPQCData.hpp"
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| 22 |
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| 23 | class SamplingGridProperties;
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| 24 |
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| 25 | /** This is a functor that allows easy downsampling of a set of grids contained in
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| 26 | * MPQC instances.
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| 27 | */
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| 28 | struct GridDownsampler
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| 29 | {
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| 30 | static void downsample(
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| 31 | const std::map<JobId_t, MPQCData> &_shortrangedata,
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| 32 | const SamplingGridProperties &_domain,
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| 33 | std::map<JobId_t, MPQCData> &_shortrangedata_downsampled
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| 34 | );
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| 35 | };
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| 36 |
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| 37 |
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| 38 | #endif /* GRIDDOWNSAMPLER_HPP_ */
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