/* * 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. * * * 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 . */ /* * ObserverBoxStub.cpp * * Created on: Dec 22, 2011 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include "CodePatterns/MemDebug.hpp" #include "Box.hpp" #include "CodePatterns/Observer/Channels.hpp" #include "CodePatterns/Observer/Notification.hpp" #include "LinearAlgebra/RealSpaceMatrix.hpp" Box::Box(RealSpaceMatrix _M) : Observable("Box"), M( new RealSpaceMatrix(_M) ), Minv( new RealSpaceMatrix ) { // observable stuff Channels *OurChannel = new Channels; NotificationChannels.insert( std::make_pair(static_cast(this), OurChannel) ); // add instance for each notification type OurChannel->addChannel(Box::MatrixChanged); *Minv = M->invert(); } Box::~Box() { delete M; delete Minv; } const RealSpaceMatrix &Box::getM() const { return *M; } const RealSpaceMatrix &Box::getMinv() const { return *Minv; } Vector Box::enforceBoundaryConditions(const Vector &point) const{ return point; } const BoundaryConditions::Conditions_t & Box::getConditions() const { return conditions.get(); } double Box::periodicDistanceSquared(const Vector &point1,const Vector &point2) const { return point1.DistanceSquared(point2); } bool Box::isValid(const Vector &p) const { return true; } void Box::setM(const RealSpaceMatrix &_M) { OBSERVE; NOTIFY(MatrixChanged); delete M; M = new RealSpaceMatrix(_M); *Minv = M->invert(); }