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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/FORMAT/MOLFile.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(MOLFile)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
MOLFile* mf = 0;
CHECK(MOLFile() throw())
mf = new MOLFile;
TEST_NOT_EQUAL(mf, 0)
RESULT
CHECK(~MOLFile() throw())
delete mf;
RESULT
CHECK(bool read(System& system))
MOLFile f(BALL_TEST_DATA_PATH(MOLFile_test1.mol));
System system;
f.read(system);
TEST_EQUAL(system.countAtoms(), 23)
TEST_EQUAL(system.countBonds(), 26)
ABORT_IF(system.countAtoms() == 0)
Atom& atom = *system.beginAtom();
TEST_REAL_EQUAL(atom.getPosition().x, 1.5737)
TEST_REAL_EQUAL(atom.getPosition().y, -3.1475)
TEST_REAL_EQUAL(atom.getPosition().z, 0.0000)
system.clear();
MOLFile f2(BALL_TEST_DATA_PATH(../MOLFile_test.C));
TEST_EXCEPTION(Exception::ParseError, f2.read(system))
MOLFile f3(BALL_TEST_DATA_PATH(Selectable_test.txt));
bool result = f3.read(system);
TEST_EQUAL(result, false)
RESULT
CHECK(MOLFile(const String& filename, File::OpenMode open_mode = std::ios::in))
MOLFile f(BALL_TEST_DATA_PATH(MOLFile_test1.mol), std::ios::in);
System system;
f.read(system);
TEST_EQUAL(system.countAtoms(), 23)
TEST_EQUAL(system.countMolecules(), 1)
TEST_EQUAL(system.countBonds(), 26)
TEST_EXCEPTION(Exception::FileNotFound, MOLFile f2("MOLFile_test1.mol"))
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->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->setPosition(Vector3(0.5, 0.6, 0.7));
a1->createBond(*a2);
a1->getBond(*a2)->setOrder(Bond::ORDER__DOUBLE);
String filename;
NEW_TMP_FILE(filename)
MOLFile f(filename, std::ios::out);
f.write(S);
f.close();
TEST_FILE_REGEXP(filename.c_str(), BALL_TEST_DATA_PATH(MOLFile_test2.mol))
MOLFile f2(BALL_TEST_DATA_PATH(../MOLFile_test.C), std::ios::in);
TEST_EXCEPTION(File::CannotWrite, f2.write(S))
RESULT
CHECK([EXTRA]MOLFile::MOLFile& operator >> (System& system))
MOLFile f(BALL_TEST_DATA_PATH(MOLFile_test1.mol));
System S;
f >> S;
f.close();
TEST_EQUAL(S.countAtoms(), 23)
TEST_EQUAL(S.countBonds(), 26)
TEST_EQUAL(S.countMolecules(), 1)
MOLFile f2(BALL_TEST_DATA_PATH(MOLFile_test3.mol));
S.destroy();
f2 >> S;
TEST_EQUAL(S.countAtoms(), 49)
TEST_EQUAL(S.countBonds(), 52)
TEST_EQUAL(S.countMolecules(), 1)
ABORT_IF(S.countAtoms() == 0)
Atom& atom = *S.beginAtom();
TEST_EQUAL(atom.getElement(), PTE[Element::C])
TEST_REAL_EQUAL(atom.getPosition().x, -2.6970)
TEST_REAL_EQUAL(atom.getPosition().y, -1.2710)
TEST_REAL_EQUAL(atom.getPosition().z, 1.4370)
// check whether we handle file with only
// 48 columns in the atom lines correctly
MOLFile f3(BALL_TEST_DATA_PATH(MOLFile_test4.mol));
S.destroy();
f3 >> S;
TEST_EQUAL(S.countAtoms(), 23)
TEST_EQUAL(S.countBonds(), 26)
TEST_EQUAL(S.countMolecules(), 1)
RESULT
CHECK(Molecule* read())
MOLFile f(BALL_TEST_DATA_PATH(MOLFile_test1.mol));
Molecule* m = f.read();
f.close();
TEST_EQUAL(m->countAtoms(), 23)
TEST_EQUAL(m->countBonds(), 26)
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->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->setPosition(Vector3(0.5, 0.6, 0.7));
a1->createBond(*a2);
a1->getBond(*a2)->setOrder(Bond::ORDER__DOUBLE);
String filename;
CHECK([EXTRA]MOLFile::MOLFile& operator << (const System& system))
NEW_TMP_FILE(filename)
MOLFile f(filename, std::ios::out);
f << S;
f.close();
TEST_FILE_REGEXP(filename.c_str(), BALL_TEST_DATA_PATH(MOLFile_test2.mol))
RESULT
CHECK(bool write(const Molecule& molecule))
NEW_TMP_FILE(filename)
MOLFile f(filename, std::ios::out);
f.write(*m);
f.close();
TEST_FILE_REGEXP(filename.c_str(), BALL_TEST_DATA_PATH(MOLFile_test2.mol))
RESULT
CHECK([EXTRA]bool read(System& system))
MOLFile f(BALL_TEST_DATA_PATH(MOLFile_test5.mol));
System system;
f.read(system);
TEST_EQUAL(system.countAtoms(), 30)
TEST_EQUAL(system.countBonds(), 32)
ABORT_IF(system.countAtoms() == 0)
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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