/*
* 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 .
*/
/*
* MPQCCommandFragmentController.cpp
*
* Created on: Apr 14, 2014
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
#include
// boost asio needs specific operator new
//#include
#include "CodePatterns/MemDebug.hpp"
#include "MPQCCommandFragmentController.hpp"
#include
#include
#include
#include "CodePatterns/Assert.hpp"
#include "CodePatterns/Log.hpp"
#include "Box.hpp"
#include "Helpers/defs.hpp"
#include "Fragmentation/Automation/FragmentJobQueue.hpp"
#include "Jobs/MPQCCommandJob.hpp"
#include "LinearAlgebra/RealSpaceMatrix.hpp"
#include "World.hpp"
// static entities
unsigned int MPQCCommandFragmentController::nextid = 0;
bool MPQCCommandFragmentController::addJobsFromQueue(
const MPQCData::DoLongrange_t _DoLongrange,
const MPQCData::DoValenceOnly_t _DoValenceOnly
)
{
// give them all valid ids
std::vector newjobs = FragmentJobQueue::getInstance().getJobs();
for (std::vector::iterator jobiter = newjobs.begin();
jobiter != newjobs.end();
++jobiter) {
MPQCCommandJob *job = boost::polymorphic_downcast(jobiter->get());
// job->DoLongrange = _DoLongrange;
// job->DoValenceOnly = _DoValenceOnly;
#ifndef HAVE_JOBMARKET
job->setId(getAvailableId());
#endif /* cause we don't inherit from FragmentController */
// add the jobs
queue.push_back(job);
}
return queue.size();
}
void MPQCCommandFragmentController::run()
{
// take jobs from queue and add them
std::vector resultvector;
while(!queue.empty()) {
// pop job from list
MPQCCommandJob *job = queue.front();
queue.pop_front();
// run job and set exitflag if failed (>0)
FragmentResult::ptr result = job->Work();
if (result->exitflag) {
ELOG(2, "Job #" << job->getId() << " has failed execution.");
}
exitflag = result->exitflag == 0 ?
exitflag :
( result->exitflag > exitflag ?
result->exitflag :
exitflag );
// store result
resultvector.push_back(result);
}
// convert all results to MPQCData
std::vector fragmentData;
results.ConvertFragmentResultTo(resultvector, fragmentData);
// insert into final map
results.insertResults(resultvector, fragmentData);
}