[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 | * VMGDebugGridJob.cpp
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| 25 | *
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| 26 | * Created on: Jul 13, 2012
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| 27 | * Author: heber
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| 28 | */
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| 29 |
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| 30 |
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| 31 | // include config.h
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| 32 | #ifdef HAVE_CONFIG_H
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| 33 | #include <config.h>
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| 34 | #endif
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| 35 |
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| 36 | #ifdef HAVE_MPI
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| 37 | #include "mpi.h"
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| 38 | #endif
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| 39 |
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| 40 | // include headers that implement a archive in simple text format
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| 41 | // otherwise BOOST_CLASS_EXPORT_IMPLEMENT has no effect
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| 42 | #include <boost/archive/text_oarchive.hpp>
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| 43 | #include <boost/archive/text_iarchive.hpp>
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| 44 |
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| 45 | #include "mg.hpp"
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| 46 | #include "base/object.hpp"
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| 47 | #include "base/defs.hpp"
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| 48 |
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| 49 | #ifdef HAVE_MPI
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| 50 | #include "comm/comm_mpi.hpp"
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| 51 | #include "comm/domain_decomposition_mpi.hpp"
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[f6c19d] | 52 | #include "units/particle/comm_mpi_particle.hpp"
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[238868] | 53 | #else
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| 54 | #include "comm/comm_serial.hpp"
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| 55 | #endif
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| 56 | #include "grid/multigrid.hpp"
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| 57 | //#include "grid/tempgrid.hpp"
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| 58 | #include "level/stencils.hpp"
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| 59 | #include "solver/givens.hpp"
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[f6c19d] | 60 |
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| 61 | // periodic boundary conditions
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| 62 | #include "cycles/cycle_cs_periodic.hpp"
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| 63 | #include "discretization/discretization_poisson_fd.hpp"
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| 64 | #include "level/level_operator_cs.hpp"
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| 65 | #include "smoother/gsrb_poisson_4.hpp"
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[238868] | 66 | #include "solver/solver_singular.hpp"
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[f6c19d] | 67 | // open boundary conditions
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| 68 | #ifndef NDEBUG
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| 69 | #include "cycles/cycle_fas_dirichlet_debug.hpp"
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| 70 | #else
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| 71 | #include "cycles/cycle_fas_dirichlet.hpp"
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| 72 | #endif
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| 73 | #include "discretization/discretization_poisson_fv.hpp"
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| 74 | #include "level/level_operator_fas.hpp"
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| 75 | #include "smoother/gsrb_poisson_2.hpp"
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| 76 | #include "solver/solver_regular.hpp"
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[238868] | 77 |
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| 78 | #include "CodePatterns/MemDebug.hpp"
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| 79 |
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| 80 | #include "Jobs/VMGDebugGridJob.hpp"
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| 81 |
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| 82 | #include "LinearAlgebra/defs.hpp"
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| 83 | #include "Jobs/InterfaceVMGDebugGridJob.hpp"
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| 84 |
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| 85 | using namespace VMG;
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| 86 |
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| 87 | VMGDebugGridJob::VMGDebugGridJob(
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| 88 | const JobId_t _JobId,
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[f6c19d] | 89 | const SamplingGrid &_density_grid,
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| 90 | const bool _OpenBoundaryConditions) :
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[238868] | 91 | FragmentJob(_JobId),
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[f6c19d] | 92 | density_grid(_density_grid),
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| 93 | OpenBoundaryConditions(_OpenBoundaryConditions)
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[238868] | 94 | {}
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| 95 |
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| 96 | VMGDebugGridJob::VMGDebugGridJob() :
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[f6c19d] | 97 | FragmentJob(JobId::IllegalJob),
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| 98 | OpenBoundaryConditions(false)
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[238868] | 99 | {}
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| 100 |
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| 101 | VMGDebugGridJob::~VMGDebugGridJob()
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| 102 | {}
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| 103 |
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| 104 | FragmentResult::ptr VMGDebugGridJob::Work()
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| 105 | {
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| 106 | // initialize VMG library solver
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| 107 | InitVMG();
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| 108 |
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| 109 | /*
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| 110 | * Start the multigrid solver,
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| 111 | * hence calling InterfaceVMGDebugGridJob::ImportRightHandSide()
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| 112 | */
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| 113 | MG::Solve();
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| 114 |
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| 115 | /*
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| 116 | * Delete all data.
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| 117 | */
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| 118 | MG::Destroy();
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| 119 |
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| 120 | std::stringstream returnstream;
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| 121 | boost::archive::text_oarchive oa(returnstream);
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| 122 | std::string message("Sampled Grid");
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| 123 | oa << message;
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| 124 | FragmentResult::ptr ptr( new FragmentResult(getId(), returnstream.str()) );
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| 125 | return ptr;
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| 126 | }
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| 127 |
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| 128 | /** Initialization of VMG library.
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| 129 | *
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| 130 | * The contents is heavily inspired from interface_fcs.cpp: VMG_fcs_init() of
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| 131 | * the ScaFaCoS project.
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| 132 | *
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| 133 | */
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| 134 | void VMGDebugGridJob::InitVMG()
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| 135 | {
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[f6c19d] | 136 | Boundary *boundary= NULL;
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| 137 | if (OpenBoundaryConditions)
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| 138 | boundary = new Boundary(Open, Open, Open);
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| 139 | else
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| 140 | boundary = new Boundary(Periodic, Periodic, Periodic);
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[238868] | 141 |
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| 142 | #ifdef HAVE_MPI
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[f6c19d] | 143 | new Particle::CommMPI(*boundary, new DomainDecompositionMPI());
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[238868] | 144 | #else
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[f6c19d] | 145 | new CommSerial(*boundary);
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[238868] | 146 | #endif
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[f6c19d] | 147 | if (OpenBoundaryConditions)
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| 148 | new DiscretizationPoissonFV(2);
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| 149 | else
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| 150 | new DiscretizationPoissonFD(4);
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[238868] | 151 | new VMGInterfaces::InterfaceVMGDebugGridJob(
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[b123a5] | 152 | density_grid,
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[f6c19d] | 153 | *boundary,
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[238868] | 154 | 2,
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| 155 | density_grid.level,
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| 156 | Vector(density_grid.begin),
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[3d9a8d] | 157 | density_grid.end[0]-density_grid.begin[0],
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[238868] | 158 | 5);
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| 159 | const int cycle_type = 1; // V-type
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[f6c19d] | 160 | if (OpenBoundaryConditions) {
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| 161 | new LevelOperatorFAS(Stencils::RestrictionFullWeight, Stencils::Injection, Stencils::InterpolationTrilinear);
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| 162 | new Givens<SolverRegular>();
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| 163 | #ifndef NDEBUG
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| 164 | new CycleFASDirichletDebug(cycle_type);
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| 165 | #else
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| 166 | new CycleFASDirichlet(cycle_type);
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| 167 | #endif
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| 168 | new GaussSeidelRBPoisson2();
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| 169 | } else {
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| 170 | new LevelOperatorCS(Stencils::RestrictionFullWeight, Stencils::InterpolationTrilinear);
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| 171 | new Givens<SolverSingular>();
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| 172 | new CycleCSPeriodic(cycle_type);
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| 173 | new GaussSeidelRBPoisson4();
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| 174 | }
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| 175 | delete boundary;
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[238868] | 176 |
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| 177 | /*
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[f6c19d] | 178 | * Register required parameters
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[238868] | 179 | */
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[f6c19d] | 180 | new ObjectStorage<int>("PRESMOOTHSTEPS", 3);
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| 181 | new ObjectStorage<int>("POSTSMOOTHSTEPS", 3);
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| 182 | new ObjectStorage<vmg_float>("PRECISION", 1.0e-10);
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| 183 | new ObjectStorage<int>("MAX_ITERATION", 15);
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| 184 | new ObjectStorage<int>("PARTICLE_NEAR_FIELD_CELLS", 5);
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[238868] | 185 | new ObjectStorage<int>("PARTICLE_INTERPOLATION_DEGREE", 3);
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| 186 |
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| 187 | /*
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| 188 | * Post init
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| 189 | */
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| 190 | MG::PostInit();
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| 191 |
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| 192 | /*
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| 193 | * Check whether the library is correctly initialized now.
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| 194 | */
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| 195 | MG::IsInitialized();
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| 196 | }
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| 197 |
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| 198 | // we need to explicitly instantiate the serialization functions as
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| 199 | // its is only serialized through its base class FragmentJob
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| 200 | BOOST_CLASS_EXPORT_IMPLEMENT(VMGDebugGridJob)
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