/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2016 Frederik Heber. 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 . */ /* * detail.cpp * * Created on: Jun 12, 2016 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include "CodePatterns/MemDebug.hpp" #include "Fragmentation/Summation/SetValues/detail.hpp" #include "CodePatterns/Assert.hpp" namespace detail { // static member variables const size_t force::FixedSize = 3; const force::vector_t force::nullvector( force::FixedSize, 0.); force::force(const vector_t &_components) : std::vector(_components) { ASSERT( _components.size() == FixedSize, "force::force() - we do not have "+toString(FixedSize) +" in given components "+toString(_components)); } force::force(const double &_c1, const double &_c2, const double &_c3) : std::vector(FixedSize, 0.) { operator[](0) = _c1; operator[](1) = _c2; operator[](2) = _c3; } force& force::operator()(const double &_c1, const double &_c2, const double &_c3) { operator[](0) = _c1; operator[](1) = _c2; operator[](2) = _c3; return *this; } force& force::operator()(const vector_t &_components) { ASSERT( _components.size() == FixedSize, "force::operator() - we do not have "+toString(FixedSize) +" in given components "+toString(_components)); static_cast(*this) = _components; return *this; } force& force::operator+=(const vector_t &_components) { ASSERT( _components.size() == FixedSize, "force::operator+=() - we do not have "+toString(FixedSize) +" in given components "+toString(_components)); operator[](0) += _components[0]; operator[](1) += _components[1]; operator[](2) += _components[2]; return *this; } force& force::operator-=(const vector_t &_components) { ASSERT( _components.size() == FixedSize, "force::operator-=() - we do not have "+toString(FixedSize) +" in given components "+toString(_components)); operator[](0) -= _components[0]; operator[](1) -= _components[1]; operator[](2) -= _components[2]; return *this; } void force::superposeOtherIndexedVectors(const force &other, const double prefactor) { ASSERT( other.size() == FixedSize, "force::superposeOtherIndexedVectors() - vector to other instance has size " +toString(other.size())+" different to FixedSize " +toString(FixedSize)+"."); vector_t::iterator vectoriter = begin(); vector_t::const_iterator othervectoriter = other.begin(); for (;vectoriter != end(); ++vectoriter, ++othervectoriter) { *vectoriter += prefactor * (*othervectoriter); } } }; /* end namespace detail */