/*
* 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 .
*/
/*
* PotentialFactory.cpp
*
* Created on: 30.11.2012
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
#include "CodePatterns/MemDebug.hpp"
#include "PotentialFactory.hpp"
#include
#include
#include
#include
#include
#include
#include
#include "CodePatterns/Singleton_impl.hpp"
#include "Potentials/SerializablePotential.hpp"
#include "AllPotentialHeaders.hpp"
#include "Potentials/Specifics/PotentialTypes.def"
//!> function to print each member of the sequence in the enumeration
#define sequence_print(z,n,seq) \
( \
BOOST_PP_STRINGIZE( BOOST_PP_SEQ_ELEM(n, seq) ), \
BOOST_PP_SEQ_ELEM(n, seq) \
)
//!> function to print each member of the sequence in the enumeration
#define reverse_sequence_print(z,n,seq) \
( \
BOOST_PP_SEQ_ELEM(n, seq), \
BOOST_PP_STRINGIZE( BOOST_PP_SEQ_ELEM(n, seq) ) \
)
// static defines
PotentialFactory::NameToType_t PotentialFactory::NameToType =
boost::assign::map_list_of
#if defined PotentialTypes_END // do we have parameters at all?
#define BOOST_PP_LOCAL_MACRO(n) sequence_print(~, n, POTENTIALSEQUENCE)
#define BOOST_PP_LOCAL_LIMITS (0, PotentialTypes_END-1)
#include BOOST_PP_LOCAL_ITERATE()
#undef BOOST_PP_LOCAL_MACRO
#undef BOOST_PP_LOCAL_LIMITS
#endif
;
PotentialFactory::TypeToName_t PotentialFactory::TypeToName =
boost::assign::map_list_of
#if defined PotentialTypes_END // do we have parameters at all?
#define BOOST_PP_LOCAL_MACRO(n) reverse_sequence_print(~, n, POTENTIALSEQUENCE)
#define BOOST_PP_LOCAL_LIMITS (0, PotentialTypes_END-1)
#include BOOST_PP_LOCAL_ITERATE()
#undef BOOST_PP_LOCAL_MACRO
#undef BOOST_PP_LOCAL_LIMITS
#endif
;
#undef sequence_print
#undef reverse_sequence_print
#include "Potentials/Specifics/PotentialTypes.undef"
EmpiricalPotential *PotentialFactory::createInstance(
const std::string &potentialtype,
const SerializablePotential::ParticleTypes_t &types) const
{
ASSERT (NameToType.count(potentialtype),
"PotentialFactory::createInstance() - cannot find potential of name "+potentialtype);
switch (NameToType[potentialtype]) {
case constant:
return new ConstantPotential(types);
case tersoff:
return new ManyBodyPotential_Tersoff(types);
case morse:
return new PairPotential_Morse(types);
case harmonic_bond:
return new PairPotential_Harmonic(types);
case harmonic_angle:
return new ThreeBodyPotential_Angle(types);
case lennardjones:
return new PairPotential_LennardJones(types);
case torsion:
return new FourBodyPotential_Torsion(types);
case improper:
return new FourBodyPotential_Improper(types);
default:
ASSERT(0, "PotentialFactory::createInstance() - unknown potential desired to create.");
}
return NULL;
}
EmpiricalPotential *PotentialFactory::createInstance(
const std::string &potentialtype,
std::istream &serialized) const
{
EmpiricalPotential *potential = NULL;
ASSERT (NameToType.count(potentialtype),
"PotentialFactory::createInstance() - cannot find potential of name "+potentialtype);
switch (NameToType[potentialtype]) {
case constant:
potential = new ConstantPotential();
break;
case tersoff:
potential = new ManyBodyPotential_Tersoff();
break;
case morse:
potential = new PairPotential_Morse();
break;
case harmonic_bond:
potential = new PairPotential_Harmonic();
break;
case harmonic_angle:
potential = new ThreeBodyPotential_Angle();
break;
case lennardjones:
potential = new PairPotential_LennardJones();
break;
case torsion:
potential = new FourBodyPotential_Torsion();
break;
case improper:
potential = new FourBodyPotential_Improper();
break;
default:
ASSERT(0, "PotentialFactory::createInstance() - unknown potential desired to create.");
break;
}
// now stream in types and parameters
potential->stream_from(serialized);
return potential;
}
CONSTRUCT_SINGLETON(PotentialFactory)