source: src/Actions/PotentialAction/ParsePotentialsAction.cpp@ 8dcfb9

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2014 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 <http://www.gnu.org/licenses/>.
 */

/*
 * ParsePotentialsAction.cpp
 *
 *  Created on: Sep 12, 2014
 *      Author: heber
 */

// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

// include headers that implement a archive in simple text format
// and before MemDebug due to placement new
#include <boost/archive/text_oarchive.hpp>
#include <boost/archive/text_iarchive.hpp>

#include "CodePatterns/MemDebug.hpp"

#include "Actions/PotentialAction/ParsePotentialsAction.hpp"

#include <boost/filesystem.hpp>
#include <fstream>

#include "CodePatterns/Log.hpp"

#include "Potentials/EmpiricalPotential.hpp"
#include "Potentials/Exceptions.hpp"
#include "Potentials/PotentialFactory.hpp"
#include "Potentials/PotentialRegistry.hpp"
#include "Potentials/RegistryDeserializer.hpp"

using namespace MoleCuilder;

// and construct the stuff
#include "ParsePotentialsAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */

ActionState::ptr PotentialParsePotentialsAction::performCall()
{
  if (boost::filesystem::exists(params.potential_file.get())) {
    std::ifstream returnstream(params.potential_file.get().string().c_str());
    if (returnstream.good()) {
      std::string linestring;
      std::string token;
      while (returnstream.good()) {
        getline(returnstream, linestring);
        const std::string comment("#");
        if (linestring.find(comment) != std::string::npos) {
          LOG(4, "DEBUG: Skippeing 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 type_name_map_t::right_const_iterator tokeniter = TypeNameMap.right.find(token);
          ASSERT( tokeniter != TypeNameMap.right.end(),
              "PotentialParsePotentialsAction::performCall() - could not find type to "
              +toString(token)+".");
          const tokentype_t tokentype = tokeniter->second;
          // get either particles {} or potentials {}
          switch (tokentype) {
            case particles:
            {
              if (!parseItems<Particle>(
                    returnstream,
                    ParticleFactory::getInstance(),
                    ParticleRegistry::getInstance(),
                    std::string("particle")))
                return Action::failure;
              break;
            }
            case bonds:
            case angles:
            case torsions:
            case impropers:
            case nonbonded_2body_potentials:
            {
              if (!parseItems<EmpiricalPotential>(
                  returnstream,
                  PotentialFactory::getInstance(),
                  PotentialRegistry::getInstance(),
                  std::string("potential")))
                return Action::failure;
              break;
            }
            default:
              ASSERT( 0,
                  "PotentialParsePotentialsAction::performCall() - token type "
                  +toString(tokentype)+" is unknown.");
          }
        } else if (curlyclosedpos != std::string::npos) {
          // section end encountered, just read next line
        } else {
          ELOG(0, "Parser confused, neither curly open nor curly closed on line "
              << linestring);
          return Action::failure;
        }
      }
    } else {
      STATUS("Failed to parse from "+params.potential_file.get().string()+".");
      return Action::failure;
    }
    returnstream.close();

    LOG(0, "STATUS: Parsed a set of potentials parsed from "
        << params.potential_file.get().string() << ".");

  } else {
      STATUS("No existing potential file given!");
      return Action::failure;
  }

  return Action::success;
}

ActionState::ptr PotentialParsePotentialsAction::performUndo(ActionState::ptr _state) {
  STATUS("Undo of PotentialParsePotentialsAction not implemented.");
  return Action::failure;
}

ActionState::ptr PotentialParsePotentialsAction::performRedo(ActionState::ptr _state){
  STATUS("Redo of PotentialParsePotentialsAction not implemented.");
  return Action::failure;
}

bool PotentialParsePotentialsAction::canUndo() {
  return false;
}

bool PotentialParsePotentialsAction::shouldUndo() {
  return false;
}
/** =========== end of function ====================== */