/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2012 University of Bonn. All rights reserved. * Copyright (C) 2013 Frederik Heber. All rights reserved. * Please see the COPYING file or "Copyright notice" in builder.cpp for details. * * * 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 . */ /* * WindowGrid_converter.cpp * * Created on: Dec 20, 2012 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include "grid/grid.hpp" #include "WindowGrid_converter.hpp" #include "CodePatterns/MemDebug.hpp" #include #include #include #include "CodePatterns/Assert.hpp" #include "CodePatterns/Log.hpp" #include "Fragmentation/Summation/SetValues/SamplingGrid.hpp" void WindowGrid_converter::addGridOntoWindow( VMG::Grid &grid, SamplingGrid &window, const double prefactor, const bool OpenBoundaryConditions) { #ifndef NDEBUG for(size_t index=0;index<3;++index) { ASSERT( window.begin[index] >= window.begin_window[index], "InterfaceVMGJob::addGridOntoWindow() - given grid starts earlier than window in component " +toString(index)+"."); ASSERT( window.end[index] <= window.end_window[index], "InterfaceVMGJob::addGridOntoWindow() - given grid ends later than window in component " +toString(index)+"."); } #endif // the only issue are indices const size_t gridpoints_axis = window.getGridPointsPerAxis(); size_t pre_offset[3]; size_t post_offset[3]; size_t length[3]; size_t total[3]; const double round_offset = (std::numeric_limits::round_style == std::round_toward_zero) ? 0.5 : 0.; // need offset to get to round_toward_nearest behavior for(size_t index=0;index<3;++index) { const double delta = (double)gridpoints_axis/(window.end[index] - window.begin[index]); // delta is conversion factor from box length to discrete length, i.e. number of points pre_offset[index] = delta*(window.begin[index] - window.begin_window[index])+round_offset; length[index] = delta*(window.end[index] - window.begin[index])+round_offset; post_offset[index] = delta*(window.end_window[index] - window.end[index])+round_offset; total[index] = delta*(window.end_window[index] - window.begin_window[index])+round_offset; // total is used as safe-guard against loss due to discrete conversion ASSERT( pre_offset[index]+post_offset[index]+length[index] == total[index], "InterfaceVMGJob::addGridOntoWindow() - pre, post, and length don't sum up to total for " +toString(index)+"th component."); } #ifndef NDEBUG const size_t calculated_size = length[0]*length[1]*length[2]; // const size_t given_size = std::distance(grid_begin, grid_end); // ASSERT( calculated_size == given_size, // "InterfaceVMGJob::addGridOntoWindow() - not enough sampled values given: " // +toString(calculated_size)+" != "+toString(given_size)+"."); ASSERT( calculated_size <= window.sampled_grid.size(), "InterfaceVMGJob::addGridOntoWindow() - not enough sampled values available: " +toString(calculated_size)+" <= "+toString(window.sampled_grid.size())+"."); const size_t total_size = total[0]*total[1]*total[2]; ASSERT( total_size == window.sampled_grid.size(), "InterfaceVMGJob::addGridOntoWindow() - total size is not equal to number of present points: " +toString(total_size)+" != "+toString(window.sampled_grid.size())+"."); #endif size_t N[3]; SamplingGrid::sampledvalues_t::iterator griditer = window.sampled_grid.begin(); std::advance(griditer, pre_offset[0]*total[1]*total[2]); VMG::Grid::iterator copyiter = grid.Iterators().Local().Begin(); const VMG::Index size = grid.Local().Size(); if (OpenBoundaryConditions) for(N[0]=(size_t)0; N[0] < (size_t)size[0]/(size_t)4; ++N[0]) for(N[1]=(size_t)0; N[1] < (size_t)size[1]; ++N[1]) for(N[2]=(size_t)0; N[2] < (size_t)size[2]; ++N[2]) { ASSERT( copyiter != grid.Iterators().Local().End(), "InterfaceVMGJob::addGridOntoWindow() - copyiter is already at end of window."); ++copyiter; } for(N[0]=(size_t)0; N[0] < length[0]; ++N[0]) { std::advance(griditer, pre_offset[1]*total[2]); if (OpenBoundaryConditions) for(N[1]=(size_t)0; N[1] < (size_t)size[1]/(size_t)4; ++N[1]) for(N[2]=(size_t)0; N[2] < (size_t)size[2]; ++N[2]) { ASSERT( copyiter != grid.Iterators().Local().End(), "InterfaceVMGJob::addGridOntoWindow() - copyiter is already at end of window."); ++copyiter; } for(N[1]=(size_t)0; N[1] < length[1]; ++N[1]) { std::advance(griditer, pre_offset[2]); if (OpenBoundaryConditions) for(N[2]=(size_t)0; N[2] < (size_t)size[2]/(size_t)4; ++N[2]) { ASSERT( copyiter != grid.Iterators().Local().End(), "InterfaceVMGJob::addGridOntoWindow() - copyiter is already at end of window."); ++copyiter; } for(N[2]=(size_t)0; N[2] < length[2]; ++N[2]) { ASSERT( griditer != window.sampled_grid.end(), "InterfaceVMGJob::addGridOntoWindow() - griditer is already at end of window."); ASSERT( copyiter != grid.Iterators().Local().End(), "InterfaceVMGJob::addGridOntoWindow() - copyiter is already at end of window."); *griditer++ += prefactor*grid(*copyiter++); } std::advance(griditer, post_offset[2]); if (OpenBoundaryConditions) for(N[2]=(size_t)0; N[2] < (size_t)size[2] - (size_t)size[2]/(size_t)4 - length[2]; ++N[2]) { ASSERT( copyiter != grid.Iterators().Local().End(), "InterfaceVMGJob::addGridOntoWindow() - copyiter is already at end of window."); ++copyiter; } } std::advance(griditer, post_offset[1]*total[2]); if (OpenBoundaryConditions) for(N[1]=(size_t)0; N[1] < (size_t)size[1] - (size_t)size[1]/(size_t)4 - length[1]; ++N[1]) for(N[2]=(size_t)0; N[2] < (size_t)size[2]; ++N[2]) { ASSERT( copyiter != grid.Iterators().Local().End(), "InterfaceVMGJob::addGridOntoWindow() - copyiter is already at end of window."); ++copyiter; } } if (OpenBoundaryConditions) for(N[0]=(size_t)0; N[0] < (size_t)size[0] - (size_t)size[0]/(size_t)4 - length[0]; ++N[0]) for(N[1]=(size_t)0; N[1] < (size_t)size[1]; ++N[1]) for(N[2]=(size_t)0; N[2] < (size_t)size[2]; ++N[2]) { ASSERT( copyiter != grid.Iterators().Local().End(), "InterfaceVMGJob::addGridOntoWindow() - copyiter is already at end of window."); ++copyiter; } #ifndef NDEBUG std::advance(griditer, post_offset[0]*total[1]*total[2]); ASSERT( griditer == window.sampled_grid.end(), "InterfaceVMGJob::addGridOntoWindow() - griditer is not at end of window."); ASSERT( copyiter == grid.Iterators().Local().End(), "InterfaceVMGJob::addGridOntoWindow() - copyiter is not at end of window."); #endif } void WindowGrid_converter::addWindowOntoGrid( VMG::Grid& window, const SamplingGrid &grid, const double prefactor, const bool OpenBoundaryConditions) { #ifndef NDEBUG for(size_t index=0;index<3;++index) { ASSERT( grid.begin_window[index] >= grid.begin[index], "InterfaceVMGJob::addWindowOntoGrid() - given window starts earlier than grid in component " +toString(index)+"."); ASSERT( grid.end_window[index] <= grid.end[index], "InterfaceVMGJob::addWindowOntoGrid() - given window ends later than grid in component " +toString(index)+"."); } #endif // the only issue are indices const size_t gridpoints_axis = grid.getGridPointsPerAxis(); size_t pre_offset[3]; size_t post_offset[3]; size_t length[3]; size_t total[3]; const double round_offset = (std::numeric_limits::round_style == std::round_toward_zero) ? 0.5 : 0.; // need offset to get to round_toward_nearest behavior for(size_t index=0;index<3;++index) { const double delta = (double)gridpoints_axis/(grid.end[index] - grid.begin[index]); // delta is conversion factor from box length to discrete length, i.e. number of points pre_offset[index] = delta*(grid.begin_window[index] - grid.begin[index])+round_offset; length[index] = delta*(grid.end_window[index] - grid.begin_window[index])+round_offset; post_offset[index] = delta*(grid.end[index] - grid.end_window[index])+round_offset; total[index] = delta*(grid.end[index] - grid.begin[index])+round_offset; // total is used as safe-guard against loss due to discrete conversion ASSERT( pre_offset[index]+post_offset[index]+length[index] == total[index], "InterfaceVMGJob::addWindowOntoGrid() - pre, post, and length don't sum up to total for " +toString(index)+"th component."); } #ifndef NDEBUG const size_t calculated_size = length[0]*length[1]*length[2]; ASSERT( calculated_size == grid.sampled_grid.size(), "InterfaceVMGJob::addWindowOntoGrid() - not enough sampled values given: " +toString(calculated_size)+" != "+toString(grid.sampled_grid.size())+"."); // ASSERT( calculated_size <= given_size, // "InterfaceVMGJob::addWindowOntoGrid() - not enough sampled values available: " // +toString(calculated_size)+" <= "+toString(given_size)+"."); // const size_t total_size = total[0]*total[1]*total[2]; // ASSERT( total_size == given_size, // "InterfaceVMGJob::addWindowOntoGrid() - total size is not equal to number of present points: " // +toString(total_size)+" != "+toString(given_size)+"."); #endif size_t N[3]; // in open boundary case grid.Local() contains more than just the inner area. The grid // is actually twice as large to allow for the FV discretization to work. Hence, we first // have to seek our starting point ... see VMG::Grid::GetSpatialPos() if (OpenBoundaryConditions) { const VMG::Index size = window.Local().Size(); // const VMG::Index boundary1size = window.Local().BoundarySize1(); // const VMG::Index boundary2size = window.Local().BoundarySize2(); // const VMG::Index halo1size = window.Local().HaloSize1(); // const VMG::Index halo2size = window.Local().HaloSize2(); // this mimicks VMG::GridIndexTranslations::EndOffset() const size_t off = OpenBoundaryConditions ? 1 : 0; for (size_t i=0;i<3;++i) pre_offset[i] += ((size_t)size[i] - off) / 4; for (size_t i=0;i<3;++i) total[i] = ((size_t)size[i]); for (size_t i=0;i<3;++i) post_offset[i] = ((size_t)size[i]) - pre_offset[i] - length[i]; } VMG::Grid::iterator griditer = window.Iterators().Local().Begin(); // griditer.advance(pre_offset[0]*total[1]*total[2]); for(N[0]=0; N[0] < pre_offset[0]; ++N[0]) for(N[1]=0; N[1] < total[1]; ++N[1]) for(N[2]=0; N[2] < total[2]; ++N[2]) { ASSERT( griditer != window.Iterators().Local().End(), "InterfaceVMGJob::addWindowOntoGrid() - griditer is already at end of window."); window(*griditer++) = 0.; } SamplingGrid::sampledvalues_t::const_iterator copyiter = grid.sampled_grid.begin(); for(N[0]=0; N[0] < length[0]; ++N[0]) { // griditer.advance(pre_offset[1]*total[2]); for(N[1]=0; N[1] < pre_offset[1]; ++N[1]) for(N[2]=0; N[2] < total[2]; ++N[2]) { ASSERT( griditer != window.Iterators().Local().End(), "InterfaceVMGJob::addWindowOntoGrid() - griditer is already at end of window."); window(*griditer++) = 0.; } for(N[1]=0; N[1] < length[1]; ++N[1]) { // griditer.advance(pre_offset[2]); for(N[2]=0; N[2] < pre_offset[2]; ++N[2]) window(*griditer++) = 0.; for(N[2]=0; N[2] < length[2]; ++N[2]) { ASSERT( griditer != window.Iterators().Local().End(), "InterfaceVMGJob::addWindowOntoGrid() - griditer is already at end of window."); ASSERT( copyiter != grid.sampled_grid.end(), "InterfaceVMGJob::addWindowOntoGrid() - griditer is already at end of window."); window(*griditer++) += prefactor*(*copyiter++); } // griditer.advance(post_offset[2]); for(N[2]=0; N[2] < post_offset[2]; ++N[2]) { ASSERT( griditer != window.Iterators().Local().End(), "InterfaceVMGJob::addWindowOntoGrid() - griditer is already at end of window."); window(*griditer++) = 0.; } } // griditer.advance(post_offset[1]*total[2]); for(N[1]=0; N[1] < post_offset[1]; ++N[1]) for(N[2]=0; N[2] < total[2]; ++N[2]) { ASSERT( griditer != window.Iterators().Local().End(), "InterfaceVMGJob::addWindowOntoGrid() - griditer is already at end of window."); window(*griditer++) = 0.; } } // griditer.advance(post_offset[0]*total[1]*total[2]); for(N[0]=0; N[0] < post_offset[0]; ++N[0]) for(N[1]=0; N[1] < total[1]; ++N[1]) for(N[2]=0; N[2] < total[2]; ++N[2]) { ASSERT( griditer != window.Iterators().Local().End(), "InterfaceVMGJob::addWindowOntoGrid() - griditer is already at end of window."); window(*griditer++) = 0.; } #ifndef NDEBUG ASSERT( griditer == window.Iterators().Local().End(), "InterfaceVMGJob::addWindowOntoGrid() - griditer is not at end of window."); ASSERT( copyiter == grid.sampled_grid.end(), "InterfaceVMGJob::addWindowOntoGrid() - copyiter is not at end of window."); #endif // LOG(2, "DEBUG: Grid after adding other is " << grid << "."); }