source: src/Actions/FragmentationAction/FragmentationAutomationAction.cpp@ b6b21a

/*
 * 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 <http://www.gnu.org/licenses/>.
 */

/*
 * FragmentationAutomationAction.cpp
 *
 *  Created on: May 18, 2012
 *      Author: heber
 */

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

#include <boost/archive/text_iarchive.hpp>
// boost asio needs specific operator new
#include <boost/asio.hpp>

#include "CodePatterns/MemDebug.hpp"

//// include headers that implement a archive in simple text format
#include <boost/archive/text_oarchive.hpp>
#include <boost/archive/text_iarchive.hpp>

//
//#include <boost/mpl/remove.hpp>
//#include <boost/lambda/lambda.hpp>

//#include <iostream>

#include "CodePatterns/Assert.hpp"
#include "CodePatterns/Info.hpp"
#include "CodePatterns/Log.hpp"
#include "JobMarket/Jobs/FragmentJob.hpp"

#include "Fragmentation/Automation/FragmentJobQueue.hpp"
#include "Fragmentation/Automation/MPQCFragmentController.hpp"
#include "Fragmentation/Summation/Containers/FragmentationChargeDensity.hpp"
#include "Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp"
#include "Fragmentation/Summation/Containers/FragmentationResultContainer.hpp"
#include "Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp"
#include "Fragmentation/Summation/Containers/MPQCData.hpp"
#include "Fragmentation/KeySetsContainer.hpp"
#ifdef HAVE_VMG
#include "Fragmentation/Automation/VMGDebugGridFragmentController.hpp"
#include "Fragmentation/Automation/VMGFragmentController.hpp"
#include "Fragmentation/Summation/Containers/VMGData.hpp"
#include "Fragmentation/Summation/Containers/VMGDataFused.hpp"
#include "Fragmentation/Summation/Containers/VMGDataMap.hpp"
#include "Fragmentation/Summation/Containers/VMGData_printKeyNames.hpp"
#endif
#include "World.hpp"

#include <fstream>
#include <iostream>
#include <string>
#include <vector>

#include <boost/mpl/for_each.hpp>

#include "Actions/FragmentationAction/FragmentationAutomationAction.hpp"

using namespace MoleCuilder;

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

class controller_AddOn;

// needs to be defined for using the FragmentController
controller_AddOn *getAddOn()
{
  return NULL;
}

Action::state_ptr FragmentationFragmentationAutomationAction::performCall() {
  boost::asio::io_service io_service;

  // TODO: Have io_service run in second thread and merge with current again eventually

  FragmentationResultContainer &container =
      FragmentationResultContainer::getInstance();
  const KeySetsContainer& keysets = FragmentJobQueue::getInstance().getKeySets();
  const KeySetsContainer& forcekeysets = FragmentJobQueue::getInstance().getFullKeySets();

  size_t Exitflag = 0;
  std::map<JobId_t, MPQCData> shortrangedata;
  {
    const size_t NumberJobs = FragmentJobQueue::getInstance().size();
    MPQCFragmentController mpqccontroller(io_service);
    mpqccontroller.setHost(params.host.get());
    mpqccontroller.setPort(params.port.get());
    // Phase One: obtain ids
    mpqccontroller.requestIds(NumberJobs);

    // Phase Two: add MPQCJobs and send
    const size_t NoJobs = mpqccontroller.addJobsFromQueue(
        params.DoLongrange.get() ? MPQCData::DoSampleDensity : MPQCData::DontSampleDensity,
        params.DoValenceOnly.get() ? MPQCData::DoSampleValenceOnly : MPQCData::DontSampleValenceOnly
        );
    LOG(1, "INFO: Added " << NoJobs << " from FragmentJobsQueue.");
    mpqccontroller.run();

    // Phase Three: calculate result
    mpqccontroller.waitforResults(NumberJobs);
    mpqccontroller.getResults(shortrangedata);

    Exitflag += mpqccontroller.getExitflag();
  }

#ifdef HAVE_VMG
  if (params.DoLongrange.get()) {
  if ( World::getInstance().getAllAtoms().size() == 0) {
    ELOG(1, "Please load the full molecule into the world before starting this action.");
    return Action::failure;
  }

  // obtain combined charge density
  FragmentationChargeDensity summedChargeDensity(
      shortrangedata,
      FragmentJobQueue::getInstance().getKeySets());
  const std::vector<SamplingGrid> full_sample = summedChargeDensity.getFullSampledGrid();
  LOG(1, "INFO: There are " << shortrangedata.size() << " short-range and "
      << full_sample.size() << " level-wise long-range jobs.");

  // Phase Four: obtain more ids
  std::map<JobId_t, VMGData> longrangedata;
  {
    VMGFragmentController vmgcontroller(io_service);
    vmgcontroller.setHost(params.host.get());
    vmgcontroller.setPort(params.port.get());
    const size_t NoJobs = shortrangedata.size()+full_sample.size();
    vmgcontroller.requestIds(NoJobs);

    // Phase Five: create VMGJobs
    const size_t near_field_cells = params.near_field_cells.get();
    const size_t interpolation_degree = params.interpolation_degree.get();
    if (!vmgcontroller.createLongRangeJobs(
        shortrangedata,
        full_sample,
        near_field_cells,
        interpolation_degree,
        params.DoValenceOnly.get() ? MPQCData::DoSampleValenceOnly : MPQCData::DontSampleValenceOnly,
        params.DoPrintDebug.get()))
      // can't use the summed up fragment due to saturation hydrogens
//      summedChargeDensity.getFragment(),
      return Action::failure;

    // Phase Six: calculate result
    vmgcontroller.waitforResults(NoJobs);
    vmgcontroller.getResults(longrangedata);
    ASSERT( NoJobs == longrangedata.size(),
        "FragmentationFragmentationAutomationAction::performCall() - number of MPQCresults+"
        +toString(full_sample.size())+"="+toString(NoJobs)
        +" and VMGresults "+toString(longrangedata.size())+" don't match.");
    Exitflag += vmgcontroller.getExitflag();
  }

  if (params.DoPrintDebug.get()) {
    std::map<JobId_t, std::string> debugData;
    {
      if (!full_sample.empty()) {
        // create debug jobs for each level to print the summed-up potential to vtk files
        VMGDebugGridFragmentController debugcontroller(io_service);
        debugcontroller.setHost(params.host.get());
        debugcontroller.setPort(params.port.get());
        debugcontroller.requestIds(full_sample.size());
        if (!debugcontroller.createDebugJobs(full_sample))
          return Action::failure;
        debugcontroller.waitforResults(full_sample.size());
        debugcontroller.getResults(debugData);
        Exitflag += debugcontroller.getExitflag();
      }
    }
  }
  container.addFullResults(keysets, forcekeysets, shortrangedata, longrangedata);
  } else {
    container.addShortRangeResults(keysets, forcekeysets, shortrangedata);
  }
#else
  container.addShortRangeResults(keysets, forcekeysets, shortrangedata);
#endif

  // now clear all present jobs as we are done
  FragmentJobQueue::getInstance().clear();

  // if file is given, advise results container to store to file
  if (!params.resultsfile.get().empty()) {
    boost::filesystem::path resultsfile = params.resultsfile.get();
    std::ofstream returnstream(resultsfile.string().c_str());
    if (returnstream.good()) {
      boost::archive::text_oarchive oa(returnstream);
      oa << container;
    }
    Exitflag += (int)(!returnstream.good());
    returnstream.close();
  }

  return (Exitflag == 0) ? Action::success : Action::failure;
}

Action::state_ptr FragmentationFragmentationAutomationAction::performUndo(Action::state_ptr _state) {
  return Action::success;
}

Action::state_ptr FragmentationFragmentationAutomationAction::performRedo(Action::state_ptr _state){
  return Action::success;
}

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

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