public void TestGetMonomerNamesInSequentialOrder()
{
PDBPolymer pdbPolymer = new PDBPolymer();
Assert.AreEqual(0, pdbPolymer.GetMonomerNames().Count());
IStrand oStrand1 = pdbPolymer.Builder.NewStrand();
oStrand1.StrandName = "A";
IMonomer oMono1 = pdbPolymer.Builder.NewMonomer();
oMono1.MonomerName = "TRP279";
IMonomer oMono2 = pdbPolymer.Builder.NewMonomer();
oMono2.MonomerName = "CYS280";
IPDBAtom oPDBAtom2 = pdbPolymer.Builder.NewPDBAtom("C");
IPDBAtom oPDBAtom3 = pdbPolymer.Builder.NewPDBAtom("C");
pdbPolymer.AddAtom(oPDBAtom2, oMono1, oStrand1);
pdbPolymer.AddAtom(oPDBAtom3, oMono2, oStrand1);
Assert.IsNotNull(pdbPolymer.Atoms[0]);
Assert.IsNotNull(pdbPolymer.Atoms[1]);
Assert.AreEqual(oPDBAtom2, pdbPolymer.Atoms[0]);
Assert.AreEqual(oPDBAtom3, pdbPolymer.Atoms[1]);
var monomers = pdbPolymer.GetMonomerNamesInSequentialOrder().GetEnumerator();
monomers.MoveNext();
Assert.AreEqual("TRP279", monomers.Current);
monomers.MoveNext();
Assert.AreEqual("CYS280", monomers.Current);
}
public void TestPDBPolymer()
{
IPDBPolymer pdbPolymer = new PDBPolymer();
Assert.IsNotNull(pdbPolymer);
Assert.AreEqual(pdbPolymer.GetMonomerMap().Count(), 0);
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";
IMonomer oMono3 = pdbPolymer.Builder.NewMonomer();
oMono3.MonomerName = "GLYA16";
IPDBAtom oPDBAtom1 = pdbPolymer.Builder.NewPDBAtom("C");
IPDBAtom oPDBAtom2 = pdbPolymer.Builder.NewPDBAtom("C");
IPDBAtom oPDBAtom3 = pdbPolymer.Builder.NewPDBAtom("C");
IPDBAtom oPDBAtom4 = pdbPolymer.Builder.NewPDBAtom("C");
IPDBAtom oPDBAtom5 = pdbPolymer.Builder.NewPDBAtom("C");
pdbPolymer.Atoms.Add(oPDBAtom1);
pdbPolymer.AddAtom(oPDBAtom2, oStrand1);
pdbPolymer.AddAtom(oPDBAtom3, oMono1, oStrand1);
pdbPolymer.AddAtom(oPDBAtom4, oMono2, oStrand2);
pdbPolymer.AddAtom(oPDBAtom5, oMono3, oStrand2);
Assert.IsNotNull(pdbPolymer.Atoms[0]);
Assert.IsNotNull(pdbPolymer.Atoms[1]);
Assert.IsNotNull(pdbPolymer.Atoms[2]);
Assert.IsNotNull(pdbPolymer.Atoms[3]);
Assert.IsNotNull(pdbPolymer.Atoms[4]);
Assert.AreEqual(oPDBAtom1, pdbPolymer.Atoms[0]);
Assert.AreEqual(oPDBAtom2, pdbPolymer.Atoms[1]);
Assert.AreEqual(oPDBAtom3, pdbPolymer.Atoms[2]);
Assert.AreEqual(oPDBAtom4, pdbPolymer.Atoms[3]);
Assert.AreEqual(oPDBAtom5, pdbPolymer.Atoms[4]);
Assert.IsNull(pdbPolymer.GetMonomer("0815", "A"));
Assert.IsNull(pdbPolymer.GetMonomer("0815", "B"));
Assert.IsNull(pdbPolymer.GetMonomer("0815", ""));
Assert.IsNull(pdbPolymer.GetStrand(""));
Assert.IsNotNull(pdbPolymer.GetMonomer("TRP279", "A"));
Assert.AreEqual(oMono1, pdbPolymer.GetMonomer("TRP279", "A"));
Assert.AreEqual(pdbPolymer.GetMonomer("TRP279", "A").Atoms.Count, 1);
Assert.IsNotNull(pdbPolymer.GetMonomer("HOH", "B"));
Assert.AreEqual(oMono2, pdbPolymer.GetMonomer("HOH", "B"));
Assert.AreEqual(pdbPolymer.GetMonomer("HOH", "B").Atoms.Count, 1);
Assert.AreEqual(pdbPolymer.GetStrand("B").Atoms.Count, 2);
Assert.AreEqual(pdbPolymer.GetStrand("B").GetMonomerMap().Count(), 2);
Assert.IsNull(pdbPolymer.GetStrand("C"));
Assert.IsNotNull(pdbPolymer.GetStrand("B"));
}
