source: src/Fragmentation/Automation/VMGFragmentController.hpp@ 6ff62c

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Last change on this file since 6ff62c was 6ff62c, checked in by Frederik Heber <heber@…>, 12 years ago

Added DoValenceOnly has new option to FragmentationAutomationAction.

  • this carries over to MPQCData, MPQCJob, MPQCFragmentController, and VMGFragmentController, that need to pass on the option.
  • Changes to MPQCData have been caught by increasing serialization version.
  • TESTFIX: Redid files for regression test AnalyseFragmentResults.
  • Property mode set to 100644
File size: 1.9 KB
RevLine 
[ffe057]1/*
2 * VMGFragmentController.hpp
3 *
4 * Created on: Aug 27, 2012
5 * Author: heber
6 */
7
8#ifndef VMGFRAGMENTCONTROLLER_HPP_
9#define VMGFRAGMENTCONTROLLER_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include "Fragmentation/Automation/SpecificFragmentController.hpp"
18
[a2295a]19#include <map>
20#include <vector>
21
[8e84fe]22#include "JobMarket/types.hpp"
[ffe057]23
[fbf143]24#include "Fragmentation/Summation/Containers/MPQCData.hpp"
25#include "Fragmentation/Summation/Containers/VMGData.hpp"
26#include "Fragmentation/Summation/SetValues/Fragment.hpp"
27#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
[ffe057]28
29/** This class uses SpecificFragmentController with functions to add specificly
30 * VMGJobs.
31 */
32class VMGFragmentController : public SpecificFragmentController
33{
34public:
35 VMGFragmentController(boost::asio::io_service &io_service) :
36 SpecificFragmentController(io_service)
37 {}
38 virtual ~VMGFragmentController()
39 {}
40
[6ff62c]41 /** Creates the long range jobs from finished short-range jobs.
42 *
43 * \param fragmentData finished short-range results
44 * \param full_sampled_grid sampled electron densities from finished short-range jobs
45 * \param near_field_cells radius of b-splines for interpolation charges onto grid
46 * \param interpolation_degree interpolation degree for newton interpolation from grid
47 * \param _DoValenceOnly whether to neglect core electron and nuclei charges
48 */
[ffe057]49 bool createLongRangeJobs(
50 const std::map<JobId_t, MPQCData> &fragmentData,
[a2295a]51 const std::vector<SamplingGrid> &full_sampled_grid,
[cd2591]52 const size_t near_field_cells,
[6ff62c]53 const size_t interpolation_degree,
54 const MPQCData::DoValenceOnly_t _DoValenceOnly);
55
56 /** Get results of finished long-range jobs.
57 *
58 * \param fragmentData contains results on return
59 */
[ffe057]60 void getResults(std::map<JobId_t, VMGData> &fragmentData) {
61 SpecificFragmentController::getResults<VMGData>(fragmentData);
62 }
63};
64
65
66#endif /* VMGFRAGMENTCONTROLLER_HPP_ */
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