TEST(RWMoleculeTest, setAtomPositions3d)
{
Molecule m;
RWMolecule mol(m);
mol.addAtom(1);
mol.addAtom(2);
mol.addAtom(3);
mol.addAtom(4);
mol.addAtom(5);
mol.undoStack().clear();
Array<Vector3> pos;
Real gen = 1;
pos.push_back(Vector3(gen, gen, gen)); gen++;
pos.push_back(Vector3(gen, gen, gen)); gen++;
pos.push_back(Vector3(gen, gen, gen)); gen++;
pos.push_back(Vector3(gen, gen, gen)); gen++;
pos.push_back(Vector3(gen, gen, gen)); gen++;
mol.setAtomPositions3d(pos);
EXPECT_TRUE(std::equal(mol.atomPositions3d().begin(),
mol.atomPositions3d().end(), pos.begin()));
mol.undoStack().undo();
EXPECT_TRUE(mol.atomPositions3d().empty());
mol.undoStack().redo();
EXPECT_TRUE(std::equal(mol.atomPositions3d().begin(),
mol.atomPositions3d().end(), pos.begin()));
mol.undoStack().undo();
// Test merging for interactive edits:
mol.setInteractive(true);
mol.setAtomPositions3d(pos);
for (Array<Vector3>::iterator it = pos.begin(), itEnd = pos.end();
it != itEnd; ++it) {
it->x() += static_cast<Real>(pos.size());
it->y() += static_cast<Real>(pos.size());
it->z() += static_cast<Real>(pos.size());
}
mol.setAtomPositions3d(pos);
mol.setInteractive(false);
EXPECT_TRUE(std::equal(mol.atomPositions3d().begin(),
mol.atomPositions3d().end(), pos.begin()));
EXPECT_EQ(1, mol.undoStack().count());
mol.undoStack().undo();
EXPECT_TRUE(mol.atomPositions3d().empty());
mol.undoStack().redo();
EXPECT_TRUE(std::equal(mol.atomPositions3d().begin(),
mol.atomPositions3d().end(), pos.begin()));
}
TEST(RWMoleculeTest, setAtomPosition3d)
{
Molecule m;
RWMolecule mol(m);
mol.addAtom(1);
mol.addAtom(2);
mol.addAtom(3);
mol.addAtom(4);
mol.addAtom(5);
mol.undoStack().clear();
EXPECT_TRUE(mol.atomPositions3d().empty());
mol.setAtomPosition3d(0, Vector3(Real(1), Real(2), Real(3)));
EXPECT_EQ(mol.atomicNumbers().size(), mol.atomPositions3d().size());
EXPECT_EQ(Real(1), mol.atomPosition3d(0).x());
EXPECT_EQ(Real(2), mol.atomPosition3d(0).y());
EXPECT_EQ(Real(3), mol.atomPosition3d(0).z());
for (Index i = 1; i < 5; ++i)
EXPECT_EQ(Vector3::Zero(), mol.atomPosition3d(i));
mol.undoStack().undo();
for (Index i = 0; i < 5; ++i)
EXPECT_EQ(Vector3::Zero(), mol.atomPosition3d(i));
mol.undoStack().redo();
EXPECT_EQ(Real(1), mol.atomPosition3d(0).x());
EXPECT_EQ(Real(2), mol.atomPosition3d(0).y());
EXPECT_EQ(Real(3), mol.atomPosition3d(0).z());
for (Index i = 1; i < 5; ++i)
EXPECT_EQ(Vector3::Zero(), mol.atomPosition3d(i));
mol.undoStack().undo();
mol.undoStack().clear();
// Test command merging for interactive editing:
mol.setInteractive(true);
mol.setAtomPosition3d(0, Vector3(Real(1), Real(2), Real(3)));
mol.setAtomPosition3d(3, Vector3(Real(4), Real(5), Real(6)));
mol.setAtomPosition3d(0, Vector3(Real(7), Real(8), Real(9)));
mol.setAtomPosition3d(1, Vector3(Real(6), Real(4), Real(2)));
mol.setInteractive(false);
Array<Vector3> pos(mol.atomPositions3d());
EXPECT_EQ(Vector3(Real(7), Real(8), Real(9)), pos[0]);
EXPECT_EQ(Vector3(Real(6), Real(4), Real(2)), pos[1]);
EXPECT_EQ(Vector3::Zero(), pos[2]);
EXPECT_EQ(Vector3(Real(4), Real(5), Real(6)), pos[3]);
EXPECT_EQ(Vector3::Zero(), pos[4]);
EXPECT_EQ(1, mol.undoStack().count());
mol.undoStack().undo();
for (Index i = 1; i < 5; ++i)
EXPECT_EQ(Vector3::Zero(), mol.atomPosition3d(i));
mol.undoStack().redo();
EXPECT_TRUE(std::equal(pos.begin(), pos.end(),
mol.atomPositions3d().begin()));
}
TEST(CoordinateSetTest, Store)
{
CoordinateSet<Vector3> data;
data.resize(5);
data[0] = Vector3(0.0, 1.0, 2.0);
EXPECT_EQ(data[0].x(), 0.0);
EXPECT_EQ(data[0].y(), 1.0);
EXPECT_EQ(data[0].z(), 2.0);
}
TEST_F(MoleculeTest, perceiveBondsSimple)
{
Molecule molecule;
Atom o1 = molecule.addAtom(8);
Atom h2 = molecule.addAtom(1);
Atom h3 = molecule.addAtom(1);
o1.setPosition3d(Vector3(0, 0, 0));
h2.setPosition3d(Vector3(0.6, -0.5, 0));
h3.setPosition3d(Vector3(-0.6, -0.5, 0));
EXPECT_EQ(molecule.bondCount(), 0);
molecule.perceiveBondsSimple();
EXPECT_EQ(molecule.bondCount(), 2);
EXPECT_TRUE(molecule.bond(o1, h2).isValid());
EXPECT_TRUE(molecule.bond(o1, h3).isValid());
EXPECT_FALSE(molecule.bond(h2, h3).isValid());
}
MoleculeTest::MoleculeTest()
{
Atom o1 = m_testMolecule.addAtom(8);
Atom h2 = m_testMolecule.addAtom(1);
Atom h3 = m_testMolecule.addAtom(1);
o1.setPosition3d(Vector3(0, 0, 0));
h2.setPosition3d(Vector3(0.6, -0.5, 0));
h3.setPosition3d(Vector3(-0.6, -0.5, 0));
o1.setPosition2d(Vector2(0, 0));
h2.setPosition2d(Vector2(0.6, -0.5));
h3.setPosition2d(Vector2(-0.6, -0.5));
// Add some data
VariantMap data;
data.setValue("test", Variant("test"));
m_testMolecule.setDataMap(data);
// Add some bonds
m_testMolecule.perceiveBondsSimple();
Mesh *mesh = m_testMolecule.addMesh();
Array<Vector3f> vertices;
Array<Vector3f> normals;
Array<Color3f> colors;
Color3f color = Color3f(23, 23, 23);
colors.push_back(color);
Vector3f vec(1.2f, 1.3f, 1.4f);
vertices.push_back(vec);
normals.push_back(vec);
mesh->setColors(colors);
mesh->setNormals(normals);
mesh->setVertices(vertices);
mesh->setIsoValue(1.2f);
mesh->setName("testmesh");
mesh->setOtherMesh(1);
mesh->setStable(false);
}
TEST(CoordinateSetTest, StoreTypeRetrieve)
{
CoordinateSet<Vector3> data;
data.resize(5);
data[0] = Vector3(0.0, 1.0, 2.0);
ArraySet *array = &data;
CoordinateSet<Vector3> &ref = *reinterpret_cast< CoordinateSet<Vector3> *>(array);
EXPECT_EQ(ref[0].x(), 0.0);
EXPECT_EQ(ref[0].y(), 1.0);
EXPECT_EQ(ref[0].z(), 2.0);
}
TEST(RWMoleculeTest, AtomType)
{
Molecule m;
RWMolecule mol(m);
typedef RWMolecule::AtomType Atom;
Atom a0 = mol.addAtom(1);
Atom a1 = mol.addAtom(2);
EXPECT_TRUE(a0.isValid());
EXPECT_FALSE(Atom().isValid());
EXPECT_FALSE(Atom(&mol, 2).isValid());
EXPECT_EQ(&mol, a0.molecule());
EXPECT_EQ(0, a0.index());
EXPECT_EQ(1, a0.atomicNumber());
EXPECT_EQ(1, mol.atomicNumber(0));
EXPECT_EQ(2, a1.atomicNumber());
EXPECT_EQ(2, mol.atomicNumber(1));
a0.setPosition3d(Vector3(Real(3), Real(4), Real(5)));
a1.setPosition3d(Vector3(Real(6), Real(7), Real(8)));
EXPECT_EQ(Vector3(Real(3), Real(4), Real(5)), a0.position3d());
EXPECT_EQ(Vector3(Real(3), Real(4), Real(5)), mol.atomPosition3d(0));
EXPECT_EQ(Vector3(Real(6), Real(7), Real(8)), a1.position3d());
EXPECT_EQ(Vector3(Real(6), Real(7), Real(8)), mol.atomPosition3d(1));
Atom other(&mol, 0);
EXPECT_EQ(a0, other);
EXPECT_NE(a1, other);
}
TEST(CoordinateSetTest, StoreType)
{
ArraySet *array = new CoordinateSet<Vector3>;
EXPECT_TRUE(array->isType(Vector3()));
delete array;
array = 0;
array = new CoordinateSet<float>;
EXPECT_TRUE(array->isType(float()));
delete array;
array = 0;
}
TEST(RWMoleculeTest, MoleculeToRWMolecule)
{
Molecule mol;
typedef Molecule::AtomType Atom;
typedef Molecule::BondType Bond;
Atom a0 = mol.addAtom(1);
Atom a1 = mol.addAtom(6);
Atom a2 = mol.addAtom(9);
Bond b0 = mol.addBond(a0, a2);
a1.setPosition3d(Vector3(0, 6, 9));
b0.setOrder(3);
RWMolecule rwmol(mol, 0);
EXPECT_EQ(rwmol.atomCount(), mol.atomCount());
EXPECT_EQ(rwmol.bondCount(), mol.bondCount());
EXPECT_EQ(rwmol.atom(2).atomicNumber(), mol.atom(2).atomicNumber());
EXPECT_EQ(rwmol.bond(0).order(), mol.bond(0).order());
}
