source: src/Fragmentation/Automation/unittests/MPQCCommandJobUnitTest.cpp@ cc276e

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2012 University of Bonn. All rights reserved.
 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
 */

/*
 * MPQCCommandJobUnitTest.cpp
 *
 *  Created on: Feb 08, 2012
 *      Author: heber
 */

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

#include <cppunit/CompilerOutputter.h>
#include <cppunit/extensions/TestFactoryRegistry.h>
#include <cppunit/ui/text/TestRunner.h>

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

#include <vector>

#include "MPQCCommandJobUnitTest.hpp"

#include "Jobs/MPQCCommandJob.hpp"

#include "CodePatterns/Assert.hpp"
#include "CodePatterns/Log.hpp"

#ifdef HAVE_TESTRUNNER
#include "UnitTestMain.hpp"
#endif /*HAVE_TESTRUNNER*/

/********************************************** Test classes **************************************/

const std::string resultstring="\
\n\
   total scf energy = -37.3479855\n\
\n\
   Total Gradient:\n\
  1  H  -2.35  -0.54  0.345\n\
  2  H  0.35  -0.54  0.345\n\
\n\
";

// Registers the fixture into the 'registry'
CPPUNIT_TEST_SUITE_REGISTRATION( MPQCCommandJobTest );


void MPQCCommandJobTest::setUp()
{
  // Throw assertions
  ASSERT_DO(Assert::Throw);

  setVerbosity(3);

  job = new MPQCCommandJob(std::string("empty"), 1);
}


void MPQCCommandJobTest::tearDown()
{
  delete job;
}

/** UnitTest for extractString()
 */
void MPQCCommandJobTest::extractStringTest()
{
  // prepare result container
  MPQCData data;
  data.energy = -37.3479855;
  std::vector<double> force;
  std::vector< std::vector<double> > forces;
  force.push_back(-2.35);
  force.push_back(-0.54);
  force.push_back(0.345);
  data.forces.push_back( force );
  force.clear();
  force.push_back(0.35);
  force.push_back(-0.54);
  force.push_back(0.345);
  data.forces.push_back( force );

  // extract and check
  FragmentResult::ptr result = job->extractResult(resultstring);
  std::stringstream returnstream(result->result);

  // deserialize
  MPQCData extractedData;
  boost::archive::text_iarchive ia(returnstream);
  ia >> extractedData;

  CPPUNIT_ASSERT( data == extractedData );
}