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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/FORMAT/KCFFile.h>
#include <BALL/KERNEL/forEach.h>
#include <BALL/KERNEL/PTE.h>
#include <BALL/KERNEL/atom.h>
#include <BALL/KERNEL/bond.h>
#include <BALL/KERNEL/system.h>
#include <BALL/KERNEL/molecule.h>
#include <BALL/MATHS/vector3.h>
///////////////////////////
START_TEST(KCFFile)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
KCFFile* mf = 0;
CHECK(KCFFile() throw())
mf = new KCFFile;
TEST_NOT_EQUAL(mf, 0)
RESULT
CHECK(~KCFFile() throw())
delete mf;
RESULT
CHECK(bool read(System& system))
KCFFile f(BALL_TEST_DATA_PATH(KCFFile_test1.kcf));
System system;
f.read(system);
TEST_EQUAL(system.countAtoms(), 31 + 44 + 44)
TEST_EQUAL(system.countBonds(), 33 + 48 + 48)
TEST_EQUAL(system.countMolecules(), 3)
ABORT_IF(system.countAtoms() == 0)
Atom& atom = *system.beginAtom();
TEST_REAL_EQUAL(atom.getPosition().x, 7.4091)
TEST_REAL_EQUAL(atom.getPosition().y, -11.6324)
TEST_REAL_EQUAL(atom.getPosition().z, 0.0000)
system.clear();
KCFFile f3(BALL_TEST_DATA_PATH(Selectable_test.txt));
bool result = f3.read(system);
TEST_EQUAL(result, false)
RESULT
CHECK(KCFFile(const String& filename, File::OpenMode open_mode = std::ios::in))
KCFFile f(BALL_TEST_DATA_PATH(KCFFile_test1.kcf), std::ios::in);
System system;
f.read(system);
TEST_EQUAL(system.countAtoms(), 31 + 44 + 44)
TEST_EQUAL(system.countMolecules(), 3)
TEST_EQUAL(system.countBonds(), 33 + 48 + 48)
TEST_EXCEPTION(Exception::FileNotFound, KCFFile f2("KCFFile_test_which_does_not_exist.kcf"))
RESULT
CHECK(bool write(const System& system))
Molecule* m = new Molecule;
m->setName("MOL");
System S;
S.setName("SYSTEM");
S.insert(*m);
Atom* a1 = new Atom;
Atom* a2 = new Atom;
m->insert(*a1);
m->insert(*a2);
a1->setName("A1");
a1->setElement(PTE[Element::N]);
a1->setTypeName("N1a");
a1->setCharge(0.5);
a1->setPosition(Vector3(0.1, 0.2, 0.3));
a2->setName("A2");
a2->setElement(PTE[Element::O]);
a2->setCharge(-0.5);
a2->setTypeName("O2");
a2->setPosition(Vector3(0.5, 0.6, 0.7));
a1->createBond(*a2);
a1->getBond(*a2)->setOrder(Bond::ORDER__DOUBLE);
String filename;
NEW_TMP_FILE(filename)
KCFFile f(filename, std::ios::out);
f.write(S);
f.close();
TEST_FILE_REGEXP(filename.c_str(), BALL_TEST_DATA_PATH(KCFFile_test2.kcf))
KCFFile f2(BALL_TEST_DATA_PATH(../KCFFile_test.C), std::ios::in);
TEST_EXCEPTION(File::CannotWrite, f2.write(S))
// Make sure we can read that stuff back again and get the same result
KCFFile f3(filename);
System S2;
f3 >> S2;
f3.close();
TEST_EQUAL(S2.countAtoms(), S.countAtoms())
TEST_EQUAL(S2.countMolecules(), S.countMolecules())
TEST_EQUAL(S2.countBonds(), S.countBonds())
AtomConstIterator ai1(S.beginAtom());
AtomConstIterator ai2(S2.beginAtom());
for (; +ai1 && +ai2; ++ai1, ++ai2)
{
TEST_REAL_EQUAL(ai2->getPosition().x, ai1->getPosition().x)
TEST_REAL_EQUAL(ai2->getPosition().y, ai1->getPosition().y)
TEST_REAL_EQUAL(ai2->getPosition().z, 0.0) // z-coordinates are not stored!
TEST_EQUAL(ai2->getTypeName(), ai1->getTypeName())
TEST_EQUAL(ai2->getElement(), ai1->getElement())
}
RESULT
CHECK(Molecule* read())
KCFFile f(BALL_TEST_DATA_PATH(KCFFile_test1.kcf));
Molecule* m = f.read();
f.close();
TEST_EQUAL(m->countAtoms(), 31)
TEST_EQUAL(m->countBonds(), 33)
delete m;
RESULT
Molecule* m = new Molecule;
m->setName("MOL");
System S;
S.setName("SYSTEM");
S.insert(*m);
Atom* a1 = new Atom();
Atom* a2 = new Atom();
m->insert(*a1);
m->insert(*a2);
a1->setName("A1");
a1->setElement(PTE[Element::N]);
a1->setTypeName("N1a");
a1->setCharge(0.5);
a1->setPosition(Vector3(0.1, 0.2, 0.3));
a2->setName("A2");
a2->setElement(PTE[Element::O]);
a2->setTypeName("O2");
a2->setCharge(-0.5);
a2->setPosition(Vector3(0.5, 0.6, 0.7));
a1->createBond(*a2);
a1->getBond(*a2)->setOrder(Bond::ORDER__DOUBLE);
String filename;
CHECK([EXTRA]KCFFile::KCFFile& operator << (const System& system))
NEW_TMP_FILE(filename)
KCFFile f(filename, std::ios::out);
f << S;
f.close();
TEST_FILE_REGEXP(filename.c_str(), BALL_TEST_DATA_PATH(KCFFile_test2.kcf))
RESULT
CHECK(bool write(const Molecule& molecule))
NEW_TMP_FILE(filename)
KCFFile f(filename, std::ios::out);
f.write(*m);
f.close();
TEST_FILE_REGEXP(filename.c_str(), BALL_TEST_DATA_PATH(KCFFile_test2.kcf))
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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