/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2012 University of Bonn. All rights reserved. * * * This file is part of MoleCuilder. * * MoleCuilder is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * MoleCuilder is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with MoleCuilder. If not, see . */ /* * InterfaceVMGJob.cpp * * Created on: 10.06.2012 * Author: Frederik Heber */ #ifdef HAVE_CONFIG_H #include #endif #include "CodePatterns/MemDebug.hpp" #include #include #include "CodePatterns/Log.hpp" #include "base/vector.hpp" #include "grid/grid.hpp" #include "grid/multigrid.hpp" #include "InterfaceVMGJob.hpp" using namespace VMG; using VMGInterfaces::InterfaceVMGJob; void InterfaceVMGJob::ImportRightHandSide(Multigrid& multigrid) { Index i; Vector pos; // VMG::TempGrid *temp_grid = new VMG::TempGrid(129, 0, 0., 1.); Grid& grid = multigrid(multigrid.MaxLevel()); grid.ClearBoundary(); const Index begin_local = grid.Global().LocalBegin() - grid.Local().HaloSize1(); LOG(1, "INFO: Mesh has extent " << grid.Extent().MeshWidth() << "."); const int gridpoints = pow(2, level); LOG(1, "INFO: gridpoints on finest level are " << gridpoints << "."); assert( (grid.Extent().MeshWidth().X() * gridpoints) == 1 ); assert( (grid.Extent().MeshWidth().Y() * gridpoints) == 1 ); assert( (grid.Extent().MeshWidth().Z() * gridpoints) == 1 ); LOG(1, "INFO: " << "X in [" << grid.Local().Begin().X() << "," << grid.Local().End().X() << "]," << "Y in [" << grid.Local().Begin().Y() << "," << grid.Local().End().Y() << "]," << "Z in [" << grid.Local().Begin().Z() << "," << grid.Local().End().Z() << "]."); std::vector::const_iterator sample_iter = sampled_input.begin(); for (i.X()=grid.Local().Begin().X(); i.X()(begin_local + i); // R.x() = pos.X(); // R.y() = pos.Y(); // R.z() = pos.Z(); grid(i) = *sample_iter; //temp_grid(i); ++sample_iter; } assert( sample_iter == sampled_input.end() ); Grid::iterator grid_iter; double charge_sum = 0.0; for (grid_iter=grid.Iterators().Local().Begin(); grid_iter!=grid.Iterators().Local().End(); ++grid_iter) charge_sum += grid.GetVal(*grid_iter); // charge_sum = MG::GetComm()->GlobalSum(charge_sum); // comm.PrintStringOnce("Grid charge sum: %e", charge_sum); std::cout << "Grid charge sum: " << charge_sum << std::endl; // delete temp_grid; } void InterfaceVMGJob::ExportSolution(Grid& grid) { // grid now contains the sough-for potential const Index begin_local = grid.Global().LocalBegin() - grid.Local().HaloSize1(); Index i; sampled_output.clear(); for (i.X()=grid.Local().Begin().X(); i.X()GlobalSum(potential_sum); // comm.PrintStringOnce("Grid potential sum: %e", potential_sum); std::cout << "Grid potential sum: " << potential_sum << std::endl; //Particle::CommMPI& comm = *dynamic_cast(MG::GetComm()); //e_long = comm.GlobalSumRoot(e_long); }