/*
* 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.
* Please see the COPYING file or "Copyright notice" in builder.cpp for details.
*
*
* 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 .
*/
/*
* SerializablePotential.cpp
*
* Created on: 23.11.2012
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
#include "CodePatterns/MemDebug.hpp"
#include "SerializablePotential.hpp"
#include
#include
#include
#include
#include
#include "CodePatterns/Assert.hpp"
#include "CodePatterns/toString.hpp"
#include "Potentials/Exceptions.hpp"
SerializablePotential::SerializablePotential() :
ParticleTypes()
{}
std::ostream& operator<<(std::ostream &ost, const SerializablePotential &potential)
{
potential.stream_to(ost);
return ost;
}
void SerializablePotential::stream_to(std::ostream &ost) const
{
// check stream
if (ost.bad())
throw SerializablePotentialException();
/// print parameter key
ost << getToken() << ":";
/// print associated particles
const SerializablePotential::ParticleTypes_t &types = getParticleTypes();
for (size_t index=0; index < types.size(); ++index) {
ost << "\tparticle_type" << index+1 << "=" << types[index];
ost << (index != (types.size()-1) ? std::string(",") : std::string(""));
}
/// print coefficients
const SerializablePotential::ParameterNames_t ¶mNames = getParameterNames();
const SerializablePotential::parameters_t ¶ms = getParameters();
SerializablePotential::ParameterNames_t::const_iterator nameiter = paramNames.begin();
SerializablePotential::parameters_t::const_iterator valueiter = params.begin();
if (!params.empty()) {
if (!types.empty())
ost << ",";
ost << "\t" << *nameiter << "=" << *valueiter;
for (++valueiter, ++nameiter; valueiter != params.end(); ++valueiter, ++nameiter) {
ASSERT( nameiter != paramNames.end(),
"SerializablePotential::operator<<() - there are less names than parameters.");
if (*nameiter != std::string(""))
ost << ",\t" << *nameiter << "=" << *valueiter;
}
}
/// print terminating semi-colon
ost << ";";
}
std::istream& operator>>(std::istream &ist, SerializablePotential &potential)
{
potential.stream_from(ist);
return ist;
}
void SerializablePotential::stream_from(std::istream &ist)
{
// check stream
if (ist.bad())
throw SerializablePotentialException();
// create copy of current parameters, hence line may contain not all required
SerializablePotential::parameters_t params(getParameters());
// read in full line
std::string linestring;
getline(ist, linestring);
const std::string whitespace(" \t");
const size_t strBegin = linestring.find_first_not_of(whitespace);
const size_t colonpos = linestring.find(":");
if ((strBegin == std::string::npos) || (colonpos == std::string::npos) ||
(linestring.substr(strBegin, colonpos-strBegin) != getToken()))
throw SerializablePotentialMissingValueException()
<< SerializablePotentialKey(getName());
// tokenize by ","
typedef boost::tokenizer > tokenizer;
boost::char_separator pairsep(",\t ;");
std::string remainderstring(linestring.substr(colonpos+1));
tokenizer tokens(remainderstring, pairsep); //skip colon
// step through each token
ConvertTo ConvertToIndex;
ConvertTo ConvertToValue;
ConvertTo ConvertToParticleType;
for (tokenizer::iterator tok_iter = tokens.begin();
tok_iter != tokens.end(); ++tok_iter) {
const std::string &keyvalue = *tok_iter;
const size_t equalitypos = keyvalue.find("=");
const std::string key = keyvalue.substr(0,equalitypos);
const std::string value = keyvalue.substr(equalitypos+1);
/// parse the particle_types
const std::string typetoken("particle_type");
const size_t pos = key.find(typetoken);
if (pos != std::string::npos) {
// split of type and convert rest to index
const size_t indexpos = pos+typetoken.length();
const std::string &indexstring = key.substr(indexpos);
const size_t index = ConvertToIndex(indexstring);
if(index == 0)
throw SerializablePotentialMissingValueException() << SerializablePotentialKey(key);
// and set the type
if (equalitypos == std::string::npos)
throw SerializablePotentialMissingValueException() << SerializablePotentialKey(key);
setParticleType(index-1, ConvertToParticleType(value));
} else {
const size_t index = getParameterIndex(key);
// parse the coefficients
if (index != (size_t)-1) {
if (equalitypos == std::string::npos)
throw SerializablePotentialMissingValueException() << SerializablePotentialKey(key);
params[index] = ConvertToValue(value);
} else {
throw SerializablePotentialIllegalKeyException() << SerializablePotentialKey(key);
}
}
}
/// set the new paremeters
setParameters(params);
}
const size_t SerializablePotential::getParameterIndex(const std::string &_name) const
{
const ParameterNames_t& ParameterNames = getParameterNames();
ParameterNames_t::const_iterator iter =
std::find(ParameterNames.begin(), ParameterNames.end(), _name);
if (iter == ParameterNames.end())
return (size_t)-1;
else
return std::distance(ParameterNames.begin(), iter);
}
const std::string SerializablePotential::getName() const
{
std::string returnstring = getToken() + std::string("_");
BOOST_FOREACH(const ParticleType_t &type, getParticleTypes()) {
returnstring += toString(type);
}
return returnstring;
}