/* * 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 . */ /* * Values.cpp * * Created on: Feb 10, 2011 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif //#include "CodePatterns/MemDebug.hpp" #include "CodePatterns/Assert.hpp" #include #include #include "Box.hpp" #include "LinearAlgebra/BoxVector.hpp" #include "LinearAlgebra/RealSpaceMatrix.hpp" #include "LinearAlgebra/Vector.hpp" #include "Values.hpp" static const Vector parseAsVector(const std::string &_string) { Vector temp; // dissect by "," typedef boost::tokenizer > tokenizer; boost::char_separator value_separator(",)("); bool status = true; tokenizer tokens(_string, value_separator); if (!_string.empty()) { tokenizer::iterator tok_iter = tokens.begin(); for (size_t i=0;i(*(tok_iter++)); } } if (!status) temp.Zero(); return temp; } Vector VectorValue::toVector() const { Vector returnVector = parseAsVector(vectorstring); return returnVector; } BoxVector VectorValue::toBoxVector(Box &_box) const { BoxVector returnVector; static_cast(returnVector) = parseAsVector(vectorstring); // under its hood it's still a Vector ASSERT(_box.isValid(returnVector), "VectorValue::toBoxVector() - vector "+toString(toVector())+" does not lie within box "+toString(_box)+"."); return returnVector; } RealSpaceMatrix RealSpaceMatrixValue::toRealSpaceMatrix() const { RealSpaceMatrix returnMatrix(ReturnFullMatrixforSymmetric(matrix)); return returnMatrix; }