1 | /*
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2 | * Project: MoleCuilder
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3 | * Description: creates and alters molecular systems
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4 | * Copyright (C) 2012 University of Bonn. All rights reserved.
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5 | *
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6 | *
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7 | * This file is part of MoleCuilder.
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8 | *
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9 | * MoleCuilder is free software: you can redistribute it and/or modify
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10 | * it under the terms of the GNU General Public License as published by
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11 | * the Free Software Foundation, either version 2 of the License, or
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12 | * (at your option) any later version.
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13 | *
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14 | * MoleCuilder is distributed in the hope that it will be useful,
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15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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17 | * GNU General Public License for more details.
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18 | *
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19 | * You should have received a copy of the GNU General Public License
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20 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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21 | */
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22 |
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23 | /*
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24 | * InterfaceVMGDebugGridJob.cpp
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25 | *
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26 | * Created on: 10.06.2012
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27 | * Author: Frederik Heber
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28 | */
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29 |
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30 | #ifdef HAVE_CONFIG_H
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31 | #include <config.h>
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32 | #endif
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33 |
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34 | #ifdef HAVE_MPI
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35 | #include "mpi.h"
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36 | #endif
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37 |
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38 | #include "base/vector.hpp"
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39 | #include "base/math.hpp"
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40 | #include "comm/comm.hpp"
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41 | #include "grid/grid.hpp"
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42 | #include "grid/multigrid.hpp"
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43 | #include "mg.hpp"
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44 |
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45 | #include "InterfaceVMGDebugGridJob.hpp"
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46 |
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47 | #include "CodePatterns/MemDebug.hpp"
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48 |
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49 | #include <cmath>
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50 | #include <iostream>
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51 |
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52 | #include "CodePatterns/Log.hpp"
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53 |
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54 | #include "Jobs/WindowGrid_converter.hpp"
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55 |
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56 | using namespace VMG;
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57 | using VMGInterfaces::InterfaceVMGDebugGridJob;
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58 |
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59 | InterfaceVMGDebugGridJob::InterfaceVMGDebugGridJob(
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60 | const SamplingGrid &_sampled_input,
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61 | VMG::Boundary boundary,
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62 | int levelMin,
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63 | int levelMax,
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64 | const VMG::Vector &box_begin,
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65 | vmg_float box_end,
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66 | const int& near_field_cells,
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67 | int coarseningSteps,
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68 | double alpha) :
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69 | VMG::Interface(boundary, levelMin, levelMax,
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70 | box_begin, box_end, coarseningSteps, alpha),
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71 | sampled_input(_sampled_input),
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72 | level(levelMax)
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73 | {
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74 | }
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75 |
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76 | void InterfaceVMGDebugGridJob::ImportRightHandSide(Multigrid& multigrid)
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77 | {
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78 | Index i;
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79 | Vector pos;
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80 | // VMG::TempGrid *temp_grid = new VMG::TempGrid(129, 0, 0., 1.);
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81 |
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82 | Grid& grid = multigrid(multigrid.MaxLevel());
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83 | //grid.ClearBoundary(); // we don't have a boundary under periodic boundary conditions
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84 |
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85 | // print debugging info on grid size
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86 | LOG(1, "INFO: Mesh has extent " << grid.Extent().MeshWidth() << ".");
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87 | const int gridpoints = pow(2, level);
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88 | LOG(1, "INFO: gridpoints on finest level are " << gridpoints << ".");
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89 | LOG(1, "INFO: "
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90 | << "X in [" << grid.Local().Begin().X() << "," << grid.Local().End().X() << "],"
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91 | << "Y in [" << grid.Local().Begin().Y() << "," << grid.Local().End().Y() << "],"
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92 | << "Z in [" << grid.Local().Begin().Z() << "," << grid.Local().End().Z() << "].");
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93 |
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94 | // add sampled grid points to grid
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95 | WindowGrid_converter::addWindowOntoGrid(
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96 | grid,
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97 | sampled_input,
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98 | -1.);
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99 |
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100 | // print electron grid to vtk
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101 | Comm& comm = *MG::GetComm();
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102 | comm.PrintGrid(grid, "Sampled Grid");
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103 | }
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104 |
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105 | void InterfaceVMGDebugGridJob::ExportSolution(Grid& grid)
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106 | {
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107 | // we don't solve anything, hence nothing to do here
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108 | }
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