| [238868] | 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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| [b123a5] | 54 | #include "Jobs/WindowGrid_converter.hpp" | 
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| [238868] | 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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| [b123a5] | 60 | const SamplingGrid &_sampled_input, | 
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| [238868] | 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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| [b123a5] | 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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| [238868] | 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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