/*
* 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 << ".");
}