source: src/unittests/ParserUnitTest.cpp@ 4380af

/*
 * ParserUnitTest.cpp
 *
 *  Created on: Mar 3, 2010
 *      Author: metzler
 */

#include "ParserUnitTest.hpp"

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

#include "Parser/XyzParser.hpp"
#include "Parser/TremoloParser.hpp"
#include "World.hpp"
#include "atom.hpp"
#include "element.hpp"
#include "periodentafel.hpp"
#include "Descriptors/AtomTypeDescriptor.hpp"

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

using namespace std;

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


void ParserUnitTest::setUp() {
  element* oxygen = new element();
  oxygen->symbol[0] = 'O';
  oxygen->Z = 8;
  World::getInstance().getPeriode()->AddElement(oxygen);

  element* hydrogen = new element();
  hydrogen->symbol[0] = 'H';
  hydrogen->Z = 1;
  World::getInstance().getPeriode()->AddElement(hydrogen);
}

void ParserUnitTest::tearDown() {
  World::purgeInstance();
}

/************************************ tests ***********************************/

void ParserUnitTest::rewriteAnXyzTest() {
  cout << "Testing the XYZ parser." << endl;
  XyzParser* testParser = new XyzParser();
  string waterXyz = "3\nH2O: water molecule\nO\t0.000000\t0.000000\t0.000000\nH\t0.758602\t0.000000\t0.504284\nH\t0.758602\t0.000000\t-0.504284\n";
  stringstream input;
  input << waterXyz;
  testParser->load(&input);

  CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());

  string newWaterXyz = "";
  stringstream output;
  testParser->save(&output);
  newWaterXyz = output.str();

  CPPUNIT_ASSERT(waterXyz == newWaterXyz);
}

void ParserUnitTest::readTremoloPreliminaryCommentsTest() {
  cout << "Testing the tremolo parser." << endl;
  TremoloParser* testParser = new TremoloParser();
  stringstream input, output;
  string waterTremolo;

  // Atomdata beginning with "# ATOMDATA"
  waterTremolo = "# ATOMDATA\tId\tname\tType\tx=3\n";
  input << waterTremolo;
  testParser->load(&input);
  testParser->save(&output);
  CPPUNIT_ASSERT(waterTremolo == output.str());
  input.clear();
  output.clear();

  // Atomdata beginning with "#ATOMDATA"
  waterTremolo = "#\n#ATOMDATA Id name Type x=3\n1 hydrogen H 3.0 4.5 0.1\n\n";
  input << waterTremolo;
  testParser->load(&input);
  testParser->save(&output);
  CPPUNIT_ASSERT(output.str().find("hydrogen") != string::npos);
  input.clear();
  output.clear();

  // Invalid key in Atomdata line
  waterTremolo = "#\n#ATOMDATA Id name foo Type x=3\n\n\n";
  input << waterTremolo;
  testParser->load(&input);
  //TODO: proove invalidity
  input.clear();
}

void ParserUnitTest::readTremoloCoordinatesTest() {
  TremoloParser* testParser = new TremoloParser();
  stringstream input;
  string waterTremolo;

  // One simple data line
  waterTremolo = "#\n#ATOMDATA Id name Type x=3\n1 hydrogen H 3.0 4.5 0.1\n\n";
  input << waterTremolo;
  testParser->load(&input);
  CPPUNIT_ASSERT(World::getInstance().getAtom(AtomByType(1))->x[0] == 3.0);
  input.clear();
}

void ParserUnitTest::readTremoloVelocityTest() {
  TremoloParser* testParser = new TremoloParser();
  stringstream input;
  string waterTremolo;

  // One simple data line
  waterTremolo = "#\n#ATOMDATA Id name Type u=3\n1 hydrogen H 3.0 4.5 0.1\n\n";
  input << waterTremolo;
  testParser->load(&input);
  CPPUNIT_ASSERT(World::getInstance().getAtom(AtomByType(1))->v[0] == 3.0);
  input.clear();
}

void ParserUnitTest::readTremoloNeighborInformationTest() {
  TremoloParser* testParser = new TremoloParser();
  stringstream input;
  string waterTremolo;

  // Neighbor data
  waterTremolo = "#\n#ATOMDATA Id Type neighbors=2\n1 H 3 0\n2 H 3 0\n3 O 1 2\n";
  input << waterTremolo;
  testParser->load(&input);

  CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
  CPPUNIT_ASSERT(World::getInstance().getAtom(AtomByType(8))->
      IsBondedTo(World::getInstance().getAtom(AtomByType(1))));
  input.clear();
}

void ParserUnitTest::readAndWriteTremoloImprDataInformationTest() {
  TremoloParser* testParser = new TremoloParser();
  stringstream input, output;
  string waterTremolo;

  // Neighbor data
  waterTremolo = "#\n#ATOMDATA Id Type imprData\n8 H 9-10\n9 H 10-8,8-10\n10 O -\n";
  input << waterTremolo;
  testParser->load(&input);
  testParser->save(&output);
  CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
  CPPUNIT_ASSERT(output.str().find("2-0,0-2") != string::npos);
  input.clear();
  output.clear();
}

void ParserUnitTest::readAndWriteTremoloTorsionInformationTest() {
  TremoloParser* testParser = new TremoloParser();
  stringstream input, output;
  string waterTremolo;

  // Neighbor data
  waterTremolo = "#\n#ATOMDATA Id Type torsion\n8 H 9-10\n9 H 10-8,8-10\n10 O -\n";
  input << waterTremolo;
  testParser->load(&input);
  testParser->save(&output);
  CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
  CPPUNIT_ASSERT(output.str().find("2-0,0-2") != string::npos);
  input.clear();
  output.clear();
}

void ParserUnitTest::writeTremoloTest() {
  TremoloParser* testParser = new TremoloParser();
  stringstream output;

  // with the maximum number of fields and minimal information, default values are printed
  atom* newAtom = World::getInstance().createAtom();
  newAtom->type = World::getInstance().getPeriode()->FindElement(1);
  testParser->setFieldsForSave("x=3 u=3 F stress Id neighbors=5 imprData GroupMeasureTypeNo Type extType name resName chainID resSeq occupancy tempFactor segID Charge charge GrpTypeNo torsion");
  testParser->save(&output);
  CPPUNIT_ASSERT(output.str() == "# ATOMDATA\tx=3\tu=3\tF\tstress\tId\tneighbors=5\timprData\tGroupMeasureTypeNo\tType\textType\tname\tresName\tchainID\tresSeq\toccupancy\ttempFactor\tsegID\tCharge\tcharge\tGrpTypeNo\ttorsion\n0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t-\t0\tH\t-\t-\t-\t0\t0\t0\t0\t0\t0\t0\t0\t-\t\n");

  cout << "testing the tremolo parser is done" << endl;
}