/*
* Project: MoleCuilder
* Description: creates and alters molecular systems
* Copyright (C) 2016 Frederik Heber. 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 .
*/
/*
* TremoloPotentialFileParser.cpp
*
* Created on: Mar 9, 2016
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
#include "CodePatterns/MemDebug.hpp"
#include "TremoloPotentialFileParser.hpp"
#include
#include
#include "CodePatterns/Log.hpp"
#include "CodePatterns/Registry.hpp"
#include "Potentials/EmpiricalPotential.hpp"
#include "Potentials/Exceptions.hpp"
#include "Potentials/Particles/Particle.hpp"
#include "Potentials/Particles/ParticleFactory.hpp"
#include "Potentials/Particles/ParticleRegistry.hpp"
#include "Potentials/PotentialFactory.hpp"
#include "Potentials/PotentialRegistry.hpp"
#include "Potentials/RegistryDeserializer.hpp"
#include "Potentials/StreamFactory.hpp"
#include "Potentials/TremoloPotentialTypes.hpp"
static TremoloPotentialFileParser::allowed_types_t potential_types =
boost::assign::list_of< TremoloPotentialTypes::tokentype_t >
( TremoloPotentialTypes::bonds)
( TremoloPotentialTypes::angles)
( TremoloPotentialTypes::torsions)
( TremoloPotentialTypes::impropers)
( TremoloPotentialTypes::nonbonded_2body_potentials);
static TremoloPotentialFileParser::allowed_types_t particle_types =
boost::assign::list_of< TremoloPotentialTypes::tokentype_t >
( TremoloPotentialTypes::particles);
template
bool parseItems(std::istream &_serialized,
StreamFactory &_factory,
Registry &_registry,
const std::string _name,
const TremoloPotentialFileParser::allowed_types_t &_allowed_types)
{
std::string linestring;
std::string token;
while (_serialized.good()) {
getline(_serialized, linestring);
const std::string comment("#");
if (linestring.find(comment) != std::string::npos) {
LOG(4, "DEBUG: Skipping comment line:"+linestring);
continue;
}
const std::string whitespace(" \t");
const size_t strBegin = linestring.find_first_not_of(whitespace);
const size_t curlyopenpos = linestring.find("{");
const size_t curlyclosedpos = linestring.find("}");
if (curlyopenpos != std::string::npos) {
// begin of new type section
token = linestring.substr(strBegin, curlyopenpos);
const size_t tokenEnd = token.find_first_of(whitespace);
token = token.substr(0, tokenEnd);
LOG(1, "INFO: Token is " << token);
const TremoloPotentialTypes::tokentype_t tokentype =
TremoloPotentialTypes::getTokenTypeFromType(token);
// get either particles {} or potentials {}
if (_allowed_types.count(tokentype)) {
try {
RegistryDeserializer deserialize(
_serialized,
_factory,
_registry,
_name);
deserialize();
} catch (SerializerMissingValueException &e) {
if (const std::string *key = boost::get_error_info(e))
ELOG(0, "Missing value when parsing information for particle "+*key+".");
else
ELOG(0, "Missing value parsing information for particle with unknown key.");
return false;
} catch (SerializerIllegalKeyException &e) {
if (const std::string *key = boost::get_error_info(e))
ELOG(0, "Illegal key parsing information for particle "+*key+".");
else
ELOG(0, "Illegal key parsing information for particle with unknown key.");
return false;
}
}
} else if (curlyclosedpos != std::string::npos) {
// section end encountered, just read next line
} else {
// skipping a section we do not parse
}
}
return true;
}
bool TremoloPotentialFileParser::parseParticles(
std::istream &_stream)
{
if (!parseItems(
_stream,
ParticleFactory::getInstance(),
ParticleRegistry::getInstance(),
std::string("particle"),
particle_types))
return false;
return true;
}
bool TremoloPotentialFileParser::parsePotentials(std::istream &_stream)
{
if (!parseItems(
_stream,
PotentialFactory::getInstance(),
PotentialRegistry::getInstance(),
std::string("potential"),
potential_types))
return false;
return true;
}