public override void TestGetMonomerCount()
{
IPDBPolymer pdbPolymer = (IPDBPolymer)NewChemObject();
Assert.AreEqual(0, pdbPolymer.GetMonomerMap().Count());
IStrand oStrand1 = pdbPolymer.Builder.NewStrand();
oStrand1.StrandName = "A";
IStrand oStrand2 = pdbPolymer.Builder.NewStrand();
oStrand2.StrandName = "B";
IMonomer oMono1 = pdbPolymer.Builder.NewMonomer();
oMono1.MonomerName = "TRP279";
IMonomer oMono2 = pdbPolymer.Builder.NewMonomer();
oMono2.MonomerName = "HOH";
IPDBAtom oPDBAtom1 = pdbPolymer.Builder.NewPDBAtom("C");
IPDBAtom oPDBAtom2 = pdbPolymer.Builder.NewPDBAtom("C");
IPDBAtom oPDBAtom3 = pdbPolymer.Builder.NewPDBAtom("C");
pdbPolymer.Add(oPDBAtom1);
pdbPolymer.AddAtom(oPDBAtom2, oMono1, oStrand1);
pdbPolymer.AddAtom(oPDBAtom3, oMono2, oStrand2);
Assert.IsNotNull(pdbPolymer.Atoms[0]);
Assert.IsNotNull(pdbPolymer.Atoms[1]);
Assert.IsNotNull(pdbPolymer.Atoms[2]);
Assert.AreEqual(oPDBAtom1, pdbPolymer.Atoms[0]);
Assert.AreEqual(oPDBAtom2, pdbPolymer.Atoms[1]);
Assert.AreEqual(oPDBAtom3, pdbPolymer.Atoms[2]);
Assert.AreEqual(2, pdbPolymer.GetMonomerMap().Count());
}
public override void TestGetStrands()
{
IPDBPolymer pdbPolymer = (IPDBPolymer)NewChemObject();
IStrand oStrand1 = pdbPolymer.Builder.NewStrand();
IStrand oStrand2 = pdbPolymer.Builder.NewStrand();
oStrand1.StrandName = "A";
oStrand2.StrandName = "B";
IMonomer oMono1 = pdbPolymer.Builder.NewMonomer();
oMono1.MonomerName = "TRP279";
IMonomer oMono2 = pdbPolymer.Builder.NewMonomer();
oMono2.MonomerName = "GLY123";
IPDBAtom oPDBAtom1 = pdbPolymer.Builder.NewPDBAtom("C");
IPDBAtom oPDBAtom2 = pdbPolymer.Builder.NewPDBAtom("C");
pdbPolymer.AddAtom(oPDBAtom1, oMono1, oStrand1);
pdbPolymer.AddAtom(oPDBAtom2, oMono2, oStrand2);
IDictionary <string, IStrand> strands = new Dictionary <string, IStrand>
{
{ "A", oStrand1 },
{ "B", oStrand2 }
};
Assert.IsTrue(Compares.AreDeepEqual(strands, pdbPolymer.GetStrandMap()));
}
public override void TestGetMonomer_String_String()
{
IPDBPolymer pdbPolymer = (IPDBPolymer)NewChemObject();
IStrand oStrand1 = pdbPolymer.Builder.NewStrand();
oStrand1.StrandName = "A";
IStrand oStrand2 = pdbPolymer.Builder.NewStrand();
oStrand2.StrandName = "B";
IMonomer oMono1 = pdbPolymer.Builder.NewMonomer();
oMono1.MonomerName = "TRP279";
IMonomer oMono2 = pdbPolymer.Builder.NewMonomer();
oMono2.MonomerName = "HOH";
IPDBAtom oPDBAtom1 = pdbPolymer.Builder.NewPDBAtom("C");
IPDBAtom oPDBAtom2 = pdbPolymer.Builder.NewPDBAtom("C");
IPDBAtom oPDBAtom3 = pdbPolymer.Builder.NewPDBAtom("C");
pdbPolymer.AddAtom(oPDBAtom1, oMono1, oStrand1);
pdbPolymer.AddAtom(oPDBAtom2, oMono1, oStrand1);
pdbPolymer.AddAtom(oPDBAtom3, oMono2, oStrand2);
Assert.AreEqual(oMono1, pdbPolymer.GetMonomer("TRP279", "A"));
Assert.AreEqual(oMono2, pdbPolymer.GetMonomer("HOH", "B"));
}
public virtual void TestAddAtom_IPDBAtom_IMonomer_IStrand()
{
IPDBPolymer pdbPolymer = (IPDBPolymer)NewChemObject();
IStrand oStrand1 = pdbPolymer.Builder.NewStrand();
oStrand1.StrandName = "A";
IPDBMonomer oMono1 = pdbPolymer.Builder.NewPDBMonomer();
oMono1.MonomerName = "TRP279";
IPDBAtom oPDBAtom1 = pdbPolymer.Builder.NewPDBAtom("C");
IPDBAtom oPDBAtom2 = pdbPolymer.Builder.NewPDBAtom("C");
IPDBAtom oPDBAtom3 = pdbPolymer.Builder.NewPDBAtom("C");
pdbPolymer.AddAtom(oPDBAtom1, oStrand1);
pdbPolymer.AddAtom(oPDBAtom2, oStrand1);
pdbPolymer.AddAtom(oPDBAtom3, oMono1, oStrand1);
Assert.AreEqual(2, pdbPolymer.GetMonomer("", "A").Atoms.Count);
Assert.AreEqual(1, pdbPolymer.GetMonomer("TRP279", "A").Atoms.Count);
Assert.AreEqual(3, pdbPolymer.Atoms.Count);
}
public override void TestGetStrand_String()
{
IPDBPolymer pdbPolymer = (IPDBPolymer)NewChemObject();
IStrand oStrand1 = pdbPolymer.Builder.NewStrand();
oStrand1.StrandName = "A";
IMonomer oMono1 = pdbPolymer.Builder.NewMonomer();
oMono1.MonomerName = "TRP279";
IPDBAtom oPDBAtom1 = pdbPolymer.Builder.NewPDBAtom("C");
pdbPolymer.AddAtom(oPDBAtom1, oMono1, oStrand1);
Assert.AreEqual(oStrand1, pdbPolymer.GetStrand("A"));
}
public override void TestRemoveStrand_String()
{
IPDBPolymer pdbPolymer = (IPDBPolymer)NewChemObject();
IStrand oStrand1 = pdbPolymer.Builder.NewStrand();
oStrand1.StrandName = "A";
IMonomer oMono1 = pdbPolymer.Builder.NewMonomer();
oMono1.MonomerName = "TRP279";
IPDBAtom oPDBAtom1 = pdbPolymer.Builder.NewPDBAtom("C");
pdbPolymer.AddAtom(oPDBAtom1, oMono1, oStrand1);
Assert.IsTrue(pdbPolymer.GetStrandNames().Contains(oStrand1.StrandName));
Assert.AreEqual(1, pdbPolymer.Atoms.Count);
pdbPolymer.RemoveStrand("A");
Assert.IsFalse(pdbPolymer.GetStrandNames().Contains(oStrand1.StrandName));
Assert.AreEqual(0, pdbPolymer.Atoms.Count);
}