public virtual void TestAdd_IAtomContainer()
{
var container = new ConformerContainer(confs);
base_.Title = "junk";
container.Add(base_);
}
public virtual void TestAddAll_Collection()
{
var container = new ConformerContainer(confs);
Assert.AreEqual(nconfs, container.Count());
Assert.IsTrue(container.Contains(container[3]));
}
public virtual void TestContains_Object()
{
var container = new ConformerContainer(confs);
Assert.AreEqual(nconfs, container.Count());
Assert.IsTrue(container.Contains(container[3]));
}
public virtual void TestConformerContainer_arrayIAtomContainer()
{
var container = new ConformerContainer(confs);
Assert.IsNotNull(container);
Assert.AreEqual(nconfs, container.Count());
}
public virtual void TestConformerContainer_IAtomContainer()
{
var container = new ConformerContainer(base_);
Assert.IsNotNull(container);
Assert.AreEqual(1, container.Count());
}
public virtual void TestToArray()
{
var container = new ConformerContainer(confs);
var array = (IAtomContainer[])container.ToArray();
Assert.AreEqual(nconfs, array.Length);
}
public virtual void TestContains()
{
var container = new ConformerContainer(confs);
var o = container[0];
Assert.IsTrue(container.Contains(o));
}
public virtual void TestClear()
{
var container = new ConformerContainer(confs);
Assert.AreEqual(nconfs, container.Count());
container.Clear();
Assert.AreEqual(0, container.Count());
}
public virtual void TestSet_int_Object()
{
var container = new ConformerContainer(confs);
int location = 5;
container.Set(location, container[location + 1]);
Assert.AreEqual(location, container.IndexOf(container[location + 1]));
}
public virtual void TestIndexOf_IAtomContainer()
{
var container = new ConformerContainer(confs);
var ac = container[2];
var index = container.IndexOf(ac);
Assert.AreEqual(2, index);
}
static PharmacophoreUtilityTest()
{
var filename = "NCDK.Data.MDL.pcoretest1.sdf";
var ins = ResourceLoader.GetAsStream(filename);
var reader = new EnumerableMDLConformerReader(ins, ChemObjectBuilder.Instance);
conformers = reader.FirstOrDefault();
}
public virtual void TestGet2()
{
var container = new ConformerContainer(confs);
for (var i = 0; i < container.Count + 1; i++)
{
var dummy = container[i];
}
}
public virtual void TestLastIndexOf_Object()
{
var container = new ConformerContainer(confs);
Assert.AreEqual(nconfs, container.Count());
int x = container.LastIndexOf(container[3]);
Assert.AreEqual(3, container.LastIndexOf(container[3]));
}
public virtual void TestAdd_Object()
{
var container = new ConformerContainer();
Assert.IsNotNull(container);
foreach (var conf in confs)
{
container.Add(conf);
}
Assert.AreEqual(nconfs, container.Count());
}
public virtual void TestContainsAll_Collection()
{
var container = new ConformerContainer(confs);
Assert.IsNotNull(container);
Assert.AreEqual(nconfs, container.Count());
foreach (var e in container)
{
Assert.IsTrue(container.Contains(e));
}
}
public virtual void TestIterator2()
{
var container = new ConformerContainer(confs);
int nmol = 0;
foreach (var conf in container)
{
nmol++;
}
Assert.AreEqual(nconfs, nmol);
}
static PharmacophoreMatcherTest()
{
var filename = "NCDK.Data.MDL.pcoretest1.sdf";
var ins = ResourceLoader.GetAsStream(filename);
var reader = new EnumerableMDLConformerReader(ins, CDK.Builder).GetEnumerator();
if (reader.MoveNext())
{
conformers = (ConformerContainer)reader.Current;
}
}
public virtual void TestRemove_Object()
{
ConformerContainer cContainer = new ConformerContainer(confs);
Assert.AreEqual(nconfs, cContainer.Count());
IAtomContainer container = cContainer[3];
Assert.IsTrue(cContainer.Contains(container));
cContainer.Remove(container);
Assert.AreEqual(nconfs - 1, cContainer.Count());
Assert.IsFalse(cContainer.Contains(container));
}
public virtual void TestRemoveAll_Collection()
{
var container = new ConformerContainer(confs);
Assert.IsNotNull(container);
Assert.AreEqual(nconfs, container.Count());
foreach (var e in container)
{
container.Remove(e);
}
Assert.AreEqual(0, container.Count());
}
public virtual void TestIndexOf_Object()
{
var container = new ConformerContainer(confs);
Assert.IsNotNull(container);
int counter = 0;
foreach (var conf in confs)
{
Assert.AreEqual(counter, container.IndexOf(conf));
counter++;
}
}
public virtual void TestConformerContainer()
{
var container = new ConformerContainer();
Assert.IsNotNull(container);
base_.Title = "myMolecule";
container.Add(base_);
Assert.AreEqual(1, container.Count());
foreach (var conf in confs)
{
container.Add(conf);
}
Assert.AreEqual(nconfs + 1, container.Count());
}
public virtual void TestRemove_int()
{
var container = new ConformerContainer(confs);
container.Clear();
Assert.AreEqual(0, container.Count());
for (int i = 0; i < nconfs; i++)
{
container.Add(confs[i]);
}
Assert.AreEqual(nconfs, container.Count());
container.RemoveAt(0);
Assert.AreEqual(nconfs - 1, container.Count());
}
public virtual void TestAdd_int_IAtomContainer()
{
ConformerContainer container = new ConformerContainer(confs);
container.Insert(5, confs[5]);
}
public virtual void TestGetTitle()
{
var container = new ConformerContainer(confs);
Assert.AreEqual("myMolecule", container.Title);
}
public virtual void TestIsEmpty()
{
var container = new ConformerContainer(confs);
Assert.IsTrue(!container.IsEmpty());
}
public virtual void TestGet_int()
{
var container = new ConformerContainer(confs);
var dummy = container[100];
}
public virtual void TestAdd_int_Object()
{
var container = new ConformerContainer(confs);
container.Insert(5, confs[5]);
}
public virtual void TestSize()
{
ConformerContainer container = new ConformerContainer(confs);
Assert.AreEqual(nconfs, container.Count());
}
