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(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());
}
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(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());
}
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);
}
int glwidgettest(int argc, char* argv[])
{
// Set up the default format for our GL contexts.
QSurfaceFormat defaultFormat = QSurfaceFormat::defaultFormat();
defaultFormat.setSamples(4);
QSurfaceFormat::setDefaultFormat(defaultFormat);
QApplication app(argc, argv);
GLWidget widget;
widget.setGeometry(10, 10, 250, 250);
widget.show();
GeometryNode* geometry = new GeometryNode;
SphereGeometry* spheres = new SphereGeometry;
geometry->addDrawable(spheres);
spheres->addSphere(Vector3f(0, 0, 0), Vector3ub(255, 0, 0), 0.5);
spheres->addSphere(Vector3f(2, 0, 0), Vector3ub(0, 255, 0), 1.5);
spheres->addSphere(Vector3f(0, 2, 1), Vector3ub(0, 0, 255), 1.0);
widget.renderer().scene().rootNode().addChild(geometry);
// Make sure the widget renders the scene, and store it in a QImage.
widget.raise();
widget.repaint();
// Run the application for a while, and then quit so we can save an image.
QTimer timer;
timer.setSingleShot(true);
app.connect(&timer, SIGNAL(timeout()), SLOT(quit()));
timer.start(200);
app.exec();
// Grab the frame buffer of the GLWidget and save it to a QImage.
QImage image = widget.grabFramebuffer();
// Set up the image regression test.
ImageRegressionTest test(argc, argv);
// Do the image threshold test, printing output to the std::cout for ctest.
return test.imageThresholdTest(image, std::cout);
}
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(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(RWMoleculeTest, clearAtoms)
{
Molecule m;
RWMolecule mol(m);
typedef RWMolecule::AtomType Atom;
Atom a0 = mol.addAtom(1); // H
Atom a1 = mol.addAtom(2); // He
Atom a2 = mol.addAtom(3); // Li
Atom a3 = mol.addAtom(4); // Be
Atom a4 = mol.addAtom(5); // B
const Vector3 pos(Real(1), Real(2), Real(3));
mol.setAtomPosition3d(0, pos);
ASSERT_EQ(5, mol.atomCount());
ASSERT_EQ(std::string("HHeLiBeB"), formula(mol));
// Add some bonds to ensure that they are properly added/removed when a bonded
// atom is removed.
ASSERT_TRUE(mol.addBond(a0, a1, 0).isValid());
ASSERT_TRUE(mol.addBond(a1, a2, 1).isValid());
ASSERT_TRUE(mol.addBond(a2, a3, 2).isValid());
ASSERT_TRUE(mol.addBond(a3, a4, 3).isValid());
ASSERT_TRUE(mol.addBond(a0, a2, 4).isValid());
ASSERT_TRUE(mol.addBond(a1, a3, 5).isValid());
ASSERT_TRUE(mol.addBond(a2, a4, 6).isValid());
ASSERT_TRUE(mol.addBond(a0, a3, 7).isValid());
ASSERT_TRUE(mol.addBond(a1, a4, 8).isValid());
ASSERT_TRUE(mol.addBond(a0, a4, 9).isValid());
ASSERT_EQ(10, mol.bondCount());
mol.clearAtoms();
EXPECT_EQ(0, mol.atomCount());
EXPECT_EQ(0, mol.bondCount());
mol.undoStack().undo();
ASSERT_EQ(5, mol.atomCount());
ASSERT_EQ(10, mol.bondCount());
ASSERT_EQ(std::string("HHeLiBeB"), formula(mol));
for (Index i = 0; i < mol.atomCount(); ++i) {
EXPECT_EQ(static_cast<unsigned char>(i + 1), mol.atomicNumber(i));
EXPECT_EQ(i, mol.atomUniqueId(i));
}
#define VALIDATE_BOND(ind, atom1, atom2, order, uid) \
EXPECT_EQ(std::make_pair(Index(atom1), Index(atom2)), mol.bondPair(ind)); \
EXPECT_EQ(static_cast<unsigned char>(order), mol.bondOrder(ind)); \
EXPECT_EQ(uid, mol.bondUniqueId(ind))
VALIDATE_BOND(0, 0, 1, 0, 0);
VALIDATE_BOND(1, 1, 2, 1, 1);
VALIDATE_BOND(2, 2, 3, 2, 2);
VALIDATE_BOND(3, 3, 4, 3, 3);
VALIDATE_BOND(4, 0, 2, 4, 4);
VALIDATE_BOND(5, 1, 3, 5, 5);
VALIDATE_BOND(6, 2, 4, 6, 6);
VALIDATE_BOND(7, 0, 3, 7, 7);
VALIDATE_BOND(8, 1, 4, 8, 8);
VALIDATE_BOND(9, 0, 4, 9, 9);
#undef VALIDATE_BOND
}
int qttextlabeltest(int argc, char *argv[])
{
// Set up the default format for our GL contexts.
QGLFormat defaultFormat = QGLFormat::defaultFormat();
defaultFormat.setSampleBuffers(true);
QGLFormat::setDefaultFormat(defaultFormat);
// Create and show widget
QApplication app(argc, argv);
GLWidget widget;
widget.setGeometry(10, 10, 500, 500);
widget.show();
// Create scene
GeometryNode *geometry = new GeometryNode;
widget.renderer().scene().rootNode().addChild(geometry);
// Add a small sphere at the origin for reference:
SphereGeometry *spheres = new SphereGeometry;
spheres->addSphere(Vector3f::Zero(), Vector3ub(128, 128, 128), 0.1f);
geometry->addDrawable(spheres);
// Default text property:
TextProperties tprop;
// Test alignment:
TextLabel3D *l3 = NULL;
TextLabel2D *l2 = NULL;
// 3D:
tprop.setColorRgb(255, 0, 0);
tprop.setAlign(TextProperties::HLeft, TextProperties::VTop);
l3 = new TextLabel3D;
l3->setText("Upper Left Anchor");
l3->setAnchor(Vector3f::Zero());
l3->setTextProperties(tprop);
geometry->addDrawable(l3);
tprop.setColorRgb(0, 255, 0);
tprop.setAlign(TextProperties::HLeft, TextProperties::VBottom);
l3 = new TextLabel3D;
l3->setText("Bottom Left Anchor");
l3->setAnchor(Vector3f::Zero());
l3->setTextProperties(tprop);
geometry->addDrawable(l3);
tprop.setColorRgb(0, 0, 255);
tprop.setAlign(TextProperties::HRight, TextProperties::VTop);
l3 = new TextLabel3D;
l3->setText("Upper Right Anchor");
l3->setAnchor(Vector3f::Zero());
l3->setTextProperties(tprop);
geometry->addDrawable(l3);
tprop.setColorRgb(255, 255, 0);
tprop.setAlign(TextProperties::HRight, TextProperties::VBottom);
l3 = new TextLabel3D;
l3->setText("Bottom Right Anchor");
l3->setAnchor(Vector3f::Zero());
l3->setTextProperties(tprop);
geometry->addDrawable(l3);
tprop.setColorRgba(255, 255, 255, 220);
tprop.setRotationDegreesCW(90.f);
tprop.setAlign(TextProperties::HCenter, TextProperties::VCenter);
l3 = new TextLabel3D;
l3->setText("Centered Anchor (3D)");
l3->setAnchor(Vector3f::Zero());
l3->setTextProperties(tprop);
l3->setRenderPass(Avogadro::Rendering::TranslucentPass);
geometry->addDrawable(l3);
tprop.setRotationDegreesCW(0.f);
tprop.setAlpha(255);
// 2D:
tprop.setColorRgb(255, 0, 0);
tprop.setAlign(TextProperties::HLeft, TextProperties::VTop);
l2 = new TextLabel2D;
l2->setText("Upper Left Corner");
l2->setAnchor(Vector2i(0, widget.height()));
l2->setTextProperties(tprop);
geometry->addDrawable(l2);
tprop.setColorRgb(0, 255, 0);
tprop.setAlign(TextProperties::HLeft, TextProperties::VBottom);
l2 = new TextLabel2D;
l2->setText("Bottom Left Corner");
l2->setAnchor(Vector2i(0, 0));
l2->setTextProperties(tprop);
geometry->addDrawable(l2);
tprop.setColorRgb(0, 0, 255);
tprop.setAlign(TextProperties::HRight, TextProperties::VTop);
l2 = new TextLabel2D;
l2->setText("Upper Right Corner");
l2->setAnchor(Vector2i(widget.width(), widget.height()));
l2->setTextProperties(tprop);
geometry->addDrawable(l2);
tprop.setColorRgb(255, 255, 0);
tprop.setAlign(TextProperties::HRight, TextProperties::VBottom);
l2 = new TextLabel2D;
l2->setText("Bottom Right Corner");
l2->setAnchor(Vector2i(widget.width(), 0));
l2->setTextProperties(tprop);
geometry->addDrawable(l2);
tprop.setColorRgba(255, 255, 255, 220);
tprop.setAlign(TextProperties::HCenter, TextProperties::VCenter);
l2 = new TextLabel2D;
l2->setText("Centered Anchor (2D)");
l2->setAnchor(Vector2i(widget.width() / 2, widget.height() / 2));
l2->setTextProperties(tprop);
geometry->addDrawable(l2);
// Test the TextLabel3D's radius feature:
spheres->addSphere(Vector3f(0.f, 6.f, 0.f), Vector3ub(255, 255, 255), 1.f);
tprop.setColorRgba(255, 128, 64, 255);
tprop.setRotationDegreesCW(90.f);
l3 = new TextLabel3D;
l3->setText("Clipped");
l3->setAnchor(Vector3f(0.f, 6.f, 0.f));
l3->setTextProperties(tprop);
geometry->addDrawable(l3);
tprop.setColorRgba(64, 128, 255, 255);
tprop.setRotationDegreesCW(45.f);
l3 = new TextLabel3D;
l3->setText("Projected");
l3->setAnchor(Vector3f(0.f, 6.f, 0.f));
l3->setTextProperties(tprop);
l3->setRadius(1.f);
geometry->addDrawable(l3);
// Make sure the widget renders the scene, and store it in a QImage.
widget.raise();
widget.repaint();
// Run the application for a while, and then quit so we can save an image.
QTimer timer;
timer.setSingleShot(true);
app.connect(&timer, SIGNAL(timeout()), SLOT(quit()));
timer.start(200);
app.exec();
// Grab the frame buffer of the GLWidget and save it to a QImage.
QImage image = widget.grabFrameBuffer(false);
// Set up the image regression test.
ImageRegressionTest test(argc, argv);
// Do the image threshold test, printing output to the std::cout for ctest.
return test.imageThresholdTest(image, std::cout);
}
