/*
* 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()
{
ListOfBonds.push_back(BondList());
LOG(5,"BondedParticleInfo::AppendTrajectoryStep() called, size is " << ListOfBonds.size());
}
const BondList& BondedParticleInfo::getListOfBonds() const
{
if(WorldTime::getTime() < ListOfBonds.size())
return ListOfBonds[WorldTime::getTime()];
else
return emptyList;
}
//BondList& BondedParticleInfo::getListOfBonds()
//{
// // todo: here we actually need a container on whose destruction notifiy is emitted, i.e.
// // similar or simply an ObservedContainer.
// OBSERVE;
// NOTIFY(AtomObservable::BondsAdded);
// const unsigned int size = ListOfBonds.size();
// ASSERT(WorldTime::getTime() <= size,
// "BondedParticleInfo::getBondsAtStep() - Access out of range: "
// +toString(WorldTime::getTime())
// +" not in [0,"+toString(size)+"].");
// if (WorldTime::getTime() == size) {
// UpdateSteps();
// }
// return ListOfBonds[WorldTime::getTime()];
//}
const BondList& BondedParticleInfo::getListOfBondsAtStep(unsigned int _step) const
{
if(_step < ListOfBonds.size())
return ListOfBonds[_step];
else
return emptyList;
}
//BondList& BondedParticleInfo::getListOfBondsAtStep(unsigned int _step)
//{
// const unsigned int size = ListOfBonds.size();
// ASSERT(_step <= size,
// "BondedParticleInfo::getBondsAtStep() - Access out of range: "
// +toString(_step)
// +" not in [0,"+toString(size)+"].");
// if (_step == size) {
// UpdateSteps();
// }
// return ListOfBonds[_step];
//}