/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2010-2012 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 . */ /* * CalculateBoundingBoxAction.cpp * * Created on: Nov 02, 2011 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include "CodePatterns/MemDebug.hpp" #include "CodePatterns/Log.hpp" #include "Box.hpp" #include "CodePatterns/Assert.hpp" #include "LinearAlgebra/Plane.hpp" #include #include #include "World.hpp" #include #include #include "CalculateBoundingBoxAction.hpp" using namespace MoleCuilder; // and construct the stuff #include "CalculateBoundingBoxAction.def" #include "Reaction_impl_pre.hpp" #include "Reaction_impl.hpp" /** =========== define the function ====================== */ doubleVec * AnalysisCalculateBoundingBoxAction::doCalc() { typedef std::pair PairOfPlanes; typedef std::vector PairOfPlanesVector; const PairOfPlanesVector planes = World::getInstance().getDomain().getBoundingPlanes(); doubleVec returnvalues; for (PairOfPlanesVector::const_iterator iter = planes.begin(); iter != planes.end(); ++iter) { returnvalues.push_back(fabs(iter->first.getOffset())); returnvalues.push_back(fabs(iter->second.getOffset())); } ASSERT( returnvalues.size() == (size_t)6, "AnalysisCalculateBoundingBoxAction::doCalc() - returnvalues should be of length 6 but is " +toString(returnvalues.size())+"."); LOG(0, "RESULT: The current bounding box is " << returnvalues << "."); return (new doubleVec(returnvalues)); } /** =========== end of function ====================== */