/* * 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; 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()); } template void setEntryInList( List_t &_list, const typename List_t::key_type _step, const typename List_t::mapped_type &_value) { typename List_t::iterator iter = _list.find(_step); if (iter != _list.end()) iter->second = _value; else _list.insert( std::make_pair(_step, _value) ); } template const typename List_t::mapped_type& getEntryInList( const List_t &_list, const typename List_t::key_type _step, const typename List_t::mapped_type &_empty) { typename List_t::const_iterator iter = _list.find(_step); if (iter != _list.end()) return iter->second; return _empty; } const BondList& BondedParticleInfo::getListOfBondsAtStep(unsigned int _step) const { return getEntryInList(ListOfBonds, _step, emptyList); } const unsigned char& BondedParticleInfo::getMaxOrder() const { return getMaxOrder(WorldTime::getTime()); } const unsigned char& BondedParticleInfo::getMaxOrder(unsigned int _step) const { static unsigned char emptyOrder=0; return getEntryInList(MaxOrder, _step, emptyOrder); } void BondedParticleInfo::setMaxOrder(unsigned char _value) { setMaxOrder(WorldTime::getTime(), _value); } void BondedParticleInfo::setMaxOrder(unsigned int _step, const unsigned char _value) { setEntryInList(MaxOrder, _step, _value); } const unsigned char& BondedParticleInfo::getAdaptiveOrder() const { return getAdaptiveOrder(WorldTime::getTime()); } const unsigned char& BondedParticleInfo::getAdaptiveOrder(unsigned int _step) const { static unsigned char emptyOrder=0; return getEntryInList(AdaptiveOrder, _step, emptyOrder); } void BondedParticleInfo::setAdaptiveOrder(unsigned char _value) { setAdaptiveOrder(WorldTime::getTime(), _value); } void BondedParticleInfo::setAdaptiveOrder(unsigned int _step, const unsigned char _value) { setEntryInList(AdaptiveOrder, _step, _value); }