source: src/Jobs/InterfaceVMGJob.cpp@ 442cee

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Last change on this file since 442cee was 442cee, checked in by Frederik Heber <heber@…>, 12 years ago

Added potential_grid as output SamplingGrid to VMGJob and InterfaceVMGJob.

  • Property mode set to 100644
File size: 4.2 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2012 University of Bonn. All rights reserved.
5 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
21 */
22
23/*
24 * InterfaceVMGJob.cpp
25 *
26 * Created on: 10.06.2012
27 * Author: Frederik Heber
28 */
29
30#ifdef HAVE_CONFIG_H
31#include <config.h>
32#endif
33
34#include "CodePatterns/MemDebug.hpp"
35
36#include <cmath>
37#include <iostream>
38
39#include "CodePatterns/Log.hpp"
40
41#include "base/vector.hpp"
42#include "grid/grid.hpp"
43#include "grid/multigrid.hpp"
44
45#include "InterfaceVMGJob.hpp"
46
47using namespace VMG;
48using VMGInterfaces::InterfaceVMGJob;
49
50void InterfaceVMGJob::ImportRightHandSide(Multigrid& multigrid)
51{
52 Index i;
53 Vector pos;
54
55// VMG::TempGrid *temp_grid = new VMG::TempGrid(129, 0, 0., 1.);
56
57 Grid& grid = multigrid(multigrid.MaxLevel());
58 grid.ClearBoundary();
59
60 const Index begin_local = grid.Global().LocalBegin() - grid.Local().HaloSize1();
61
62 LOG(1, "INFO: Mesh has extent " << grid.Extent().MeshWidth() << ".");
63 const int gridpoints = pow(2, level);
64 LOG(1, "INFO: gridpoints on finest level are " << gridpoints << ".");
65 assert( (grid.Extent().MeshWidth().X() * gridpoints) == 1 );
66 assert( (grid.Extent().MeshWidth().Y() * gridpoints) == 1 );
67 assert( (grid.Extent().MeshWidth().Z() * gridpoints) == 1 );
68 LOG(1, "INFO: "
69 << "X in [" << grid.Local().Begin().X() << "," << grid.Local().End().X() << "],"
70 << "Y in [" << grid.Local().Begin().Y() << "," << grid.Local().End().Y() << "],"
71 << "Z in [" << grid.Local().Begin().Z() << "," << grid.Local().End().Z() << "].");
72
73 std::vector<double>::const_iterator sample_iter = sampled_input.begin();
74 for (i.X()=grid.Local().Begin().X(); i.X()<grid.Local().End().X(); ++i.X())
75 for (i.Y()=grid.Local().Begin().Y(); i.Y()<grid.Local().End().Y(); ++i.Y())
76 for (i.Z()=grid.Local().Begin().Z(); i.Z()<grid.Local().End().Z(); ++i.Z()) {
77 pos = grid.Extent().MeshWidth() * static_cast<Vector>(begin_local + i);
78// R.x() = pos.X();
79// R.y() = pos.Y();
80// R.z() = pos.Z();
81 grid(i) = *sample_iter; //temp_grid(i);
82 ++sample_iter;
83 }
84 assert( sample_iter == sampled_input.end() );
85
86 Grid::iterator grid_iter;
87 double charge_sum = 0.0;
88 for (grid_iter=grid.Iterators().Local().Begin(); grid_iter!=grid.Iterators().Local().End(); ++grid_iter)
89 charge_sum += grid.GetVal(*grid_iter);
90// charge_sum = MG::GetComm()->GlobalSum(charge_sum);
91// comm.PrintStringOnce("Grid charge sum: %e", charge_sum);
92 std::cout << "Grid charge sum: " << charge_sum << std::endl;
93
94// delete temp_grid;
95}
96
97void InterfaceVMGJob::ExportSolution(Grid& grid)
98{
99 // grid now contains the sough-for potential
100
101 const Index begin_local = grid.Global().LocalBegin() - grid.Local().HaloSize1();
102 Index i;
103
104 sampled_output.clear();
105 for (i.X()=grid.Local().Begin().X(); i.X()<grid.Local().End().X(); ++i.X())
106 for (i.Y()=grid.Local().Begin().Y(); i.Y()<grid.Local().End().Y(); ++i.Y())
107 for (i.Z()=grid.Local().Begin().Z(); i.Z()<grid.Local().End().Z(); ++i.Z()) {
108 sampled_output.push_back(grid(i));
109 }
110
111 Grid::iterator grid_iter;
112 double potential_sum = 0.0;
113 for (grid_iter=grid.Iterators().Local().Begin(); grid_iter!=grid.Iterators().Local().End(); ++grid_iter)
114 potential_sum += grid.GetVal(*grid_iter);
115// charge_sum = MG::GetComm()->GlobalSum(potential_sum);
116// comm.PrintStringOnce("Grid potential sum: %e", potential_sum);
117 std::cout << "Grid potential sum: " << potential_sum << std::endl;
118
119 //Particle::CommMPI& comm = *dynamic_cast<Particle::CommMPI*>(MG::GetComm());
120 //e_long = comm.GlobalSumRoot(e_long);
121
122}
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