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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/FORMAT/XYZFile.h>
#include <BALL/KERNEL/system.h>
#include <BALL/KERNEL/PTE.h>
///////////////////////////
START_TEST(XYZFile)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
XYZFile* file_ptr = 0;
CHECK(XYZFile::XYZFile())
file_ptr = new XYZFile;
TEST_NOT_EQUAL(file_ptr, 0)
RESULT
CHECK(XYZFile::~XYZFile())
delete file_ptr;
RESULT
CHECK(XYZFile::XYZFile(const String& filename, File::OpenMode open_mode))
// checking for default mode: reading
XYZFile f(BALL_TEST_DATA_PATH(XYZFile_test1.xyz));
TEST_EQUAL(f.isValid(), true)
RESULT
CHECK(XYZFile::read(System& system))
XYZFile f(BALL_TEST_DATA_PATH(XYZFile_test1.xyz));
System S;
f.read(S);
f.close();
TEST_EQUAL(S.countAtoms(), 2)
TEST_EQUAL(S.getName(), "TEST TEST")
AtomIterator it = S.beginAtom();
TEST_EQUAL(it->getElement().getSymbol(), "H")
TEST_REAL_EQUAL(it->getPosition().x, 0.0)
TEST_REAL_EQUAL(it->getPosition().y, 1.0)
TEST_REAL_EQUAL(it->getPosition().z, 2.0)
it++;
TEST_EQUAL(it->getElement().getSymbol(), "O")
TEST_REAL_EQUAL(it->getPosition().x, 3.0)
TEST_REAL_EQUAL(it->getPosition().y, 4.0)
TEST_REAL_EQUAL(it->getPosition().z, 5.0)
RESULT
CHECK(XYZFile::read(System& system))
XYZFile f(BALL_TEST_DATA_PATH(current.xyz));
System S;
f.read(S);
f.close();
PRECISION(0.001)
TEST_EQUAL(S.countAtoms(), 1258)
AtomIterator it = S.beginAtom();
TEST_EQUAL(it->getElement().getSymbol(), "C")
TEST_REAL_EQUAL(it->getPosition().x, 306.379299)
it++;
TEST_EQUAL(it->getElement().getSymbol(), "O")
TEST_REAL_EQUAL(it->getPosition().z, 328.972092)
RESULT
String filename;
NEW_TMP_FILE(filename)
CHECK(XYZFile::write(const System& system))
System S;
Molecule* m = new Molecule;
Atom* a1 = new Atom;
Atom* a2 = new Atom;
a1->setElement(PTE[Element::C]);
a2->setElement(PTE[Element::O]);
a1->setPosition(Vector3(1.0, 2.0, 3.0));
a2->setPosition(Vector3(4.0, 5.0, 6.0));
m->insert(*a1);
m->insert(*a2);
S.insert(*m);
XYZFile f(filename, std::ios::out);
f.write(S);
f.close();
TEST_FILE(filename.c_str(), BALL_TEST_DATA_PATH(XYZFile_test2.xyz))
RESULT
CHECK(XYZFile::XYZFile& operator >> (System& system))
XYZFile f(BALL_TEST_DATA_PATH(XYZFile_test1.xyz));
System S;
f >> S;
f.close();
TEST_EQUAL(S.countAtoms(), 2)
TEST_EQUAL(S.getName(), "TEST TEST")
AtomIterator it = S.beginAtom();
TEST_EQUAL(it->getElement().getSymbol(), "H")
TEST_REAL_EQUAL(it->getPosition().x, 0.0)
TEST_REAL_EQUAL(it->getPosition().y, 1.0)
TEST_REAL_EQUAL(it->getPosition().z, 2.0)
it++;
TEST_EQUAL(it->getElement().getSymbol(), "O")
TEST_REAL_EQUAL(it->getPosition().x, 3.0)
TEST_REAL_EQUAL(it->getPosition().y, 4.0)
TEST_REAL_EQUAL(it->getPosition().z, 5.0)
RESULT
CHECK(XYZFile::XYZFile& operator << (const System& system))
System S;
Molecule* m = new Molecule;
Atom* a1 = new Atom;
Atom* a2 = new Atom;
a1->setElement(PTE[Element::C]);
a2->setElement(PTE[Element::O]);
a1->setPosition(Vector3(1.0, 2.0, 3.0));
a2->setPosition(Vector3(4.0, 5.0, 6.0));
m->insert(*a1);
m->insert(*a2);
S.insert(*m);
XYZFile f(filename, std::ios::out);
f << S;
f.close();
TEST_FILE(filename.c_str(), BALL_TEST_DATA_PATH(XYZFile_test2.xyz))
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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