/* * 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 . */ /* * atom_bondedparticleinfo.cpp * * Created on: Oct 19, 2009 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include "CodePatterns/MemDebug.hpp" #include "CodePatterns/Assert.hpp" #include "CodePatterns/Log.hpp" #include "WorldTime.hpp" #include "atom_bondedparticleinfo.hpp" BondList BondedParticleInfo::emptyList; /** Constructor of class BondedParticleInfo. */ BondedParticleInfo::BondedParticleInfo() : AdaptiveOrder(0), MaxOrder(0) {} /** Destructor of class BondedParticleInfo. */ BondedParticleInfo::~BondedParticleInfo() {} void BondedParticleInfo::AppendTrajectoryStep(const unsigned int _step) { ListOfBonds.insert( std::make_pair(_step, emptyList) ); LOG(5,"BondedParticleInfo::AppendTrajectoryStep() called, size is " << ListOfBonds.size()); } void BondedParticleInfo::removeTrajectoryStep(const unsigned int _step) { ListOfBonds.erase(_step); LOG(5,"BondedParticleInfo::removeTrajectoryStep() called, size is " << ListOfBonds.size()); } const BondList& BondedParticleInfo::getListOfBonds() const { return getListOfBondsAtStep(WorldTime::getTime()); } const BondList& BondedParticleInfo::getListOfBondsAtStep(unsigned int _step) const { BondTrajectory_t::const_iterator iter = ListOfBonds.find(_step); if (iter != ListOfBonds.end()) return iter->second; return emptyList; }