/*
* 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);
}