| 1 | /*
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| 2 | * VMGFragmentController.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 VMGFRAGMENTCONTROLLER_HPP_
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| 9 | #define VMGFRAGMENTCONTROLLER_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 <vector>
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| 21 |
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| 22 | #include "JobMarket/types.hpp"
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| 23 |
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| 24 | #include "Fragmentation/Summation/Containers/MPQCData.hpp"
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| 25 | #include "Fragmentation/Summation/Containers/VMGData.hpp"
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| 26 | #include "Fragmentation/Summation/SetValues/Fragment.hpp"
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| 27 | #include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
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| 28 |
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| 29 | /** This class uses SpecificFragmentController with functions to add specificly
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| 30 | * VMGJobs.
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| 31 | */
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| 32 | class VMGFragmentController : public SpecificFragmentController
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| 33 | {
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| 34 | public:
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| 35 | VMGFragmentController(boost::asio::io_service &io_service) :
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| 36 | SpecificFragmentController(io_service)
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| 37 | {}
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| 38 | virtual ~VMGFragmentController()
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| 39 | {}
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| 40 |
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| 41 | /** Creates the long range jobs from finished short-range jobs.
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| 42 | *
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| 43 | * \param fragmentData finished short-range results
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| 44 | * \param full_sampled_grid sampled electron densities from finished short-range jobs
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| 45 | * \param near_field_cells radius of b-splines for interpolation charges onto grid
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| 46 | * \param interpolation_degree interpolation degree for newton interpolation from grid
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| 47 | * \param _DoValenceOnly whether to neglect core electron and nuclei charges
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| 48 | * \param _DoPrintDebug whether we do print grid for debug visualization or not
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| 49 | */
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| 50 | bool createLongRangeJobs(
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| 51 | const std::map<JobId_t, MPQCData> &fragmentData,
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| 52 | const std::vector<SamplingGrid> &full_sampled_grid,
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| 53 | const size_t near_field_cells,
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| 54 | const size_t interpolation_degree,
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| 55 | const MPQCData::DoValenceOnly_t _DoValenceOnly,
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| 56 | const bool _DoPrintDebug);
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| 57 |
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| 58 | /** Get results of finished long-range jobs.
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| 59 | *
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| 60 | * \param fragmentData contains results on return
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| 61 | */
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| 62 | void getResults(std::map<JobId_t, VMGData> &fragmentData) {
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| 63 | SpecificFragmentController::getResults<VMGData>(fragmentData);
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| 64 | }
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| 65 | };
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| 66 |
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| 67 |
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| 68 | #endif /* VMGFRAGMENTCONTROLLER_HPP_ */
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