public void Cod1100784AtomCount()
{
var ins = ResourceLoader.GetAsStream(GetType(), "1100784.cif");
CIFReader cifReader = new CIFReader(ins);
var chemFile = cifReader.Read(new ChemFile());
ICrystal crystal = chemFile[0][0].Crystal;
Assert.AreEqual(72, crystal.Atoms.Count);
cifReader.Close();
}
public void Cod1100784AtomCount()
{
var ins = ResourceLoader.GetAsStream(GetType(), "1100784.cif");
using (var cifReader = new CIFReader(ins))
{
var chemFile = cifReader.Read(CDK.Builder.NewChemFile());
var crystal = chemFile[0][0].Crystal;
Assert.AreEqual(72, crystal.Atoms.Count);
}
}
public void Cod1100784CellLengths()
{
var ins = ResourceLoader.GetAsStream(GetType(), "1100784.cif");
CIFReader cifReader = new CIFReader(ins);
var chemFile = cifReader.Read(new ChemFile());
ICrystal crystal = chemFile[0][0].Crystal;
Assert.IsTrue(Math.Abs(crystal.A.Length() - 10.9754) < 1E-5);
Assert.IsTrue(Math.Abs(crystal.B.Length() - 11.4045) < 1E-5);
Assert.IsTrue(Math.Abs(crystal.C.Length() - 12.9314) < 1E-5);
cifReader.Close();
}
public void Cod1100784()
{
var ins = ResourceLoader.GetAsStream(GetType(), "1100784.cif");
using (var cifReader = new CIFReader(ins))
{
var chemFile = cifReader.Read(CDK.Builder.NewChemFile());
Assert.AreEqual(1, chemFile.Count);
Assert.AreEqual(1, chemFile[0].Count);
Assert.IsNotNull(chemFile[0][0].Crystal);
}
}
public void Cod1100784()
{
var ins = ResourceLoader.GetAsStream(GetType(), "1100784.cif");
CIFReader cifReader = new CIFReader(ins);
// try {
var chemFile = cifReader.Read(new ChemFile());
Assert.AreEqual(1, chemFile.Count);
Assert.AreEqual(1, chemFile[0].Count);
Assert.IsNotNull(chemFile[0][0].Crystal);
// } finally {
cifReader.Close();
// }
}
public void Cod1100784CellAngles()
{
var ins = ResourceLoader.GetAsStream(GetType(), "1100784.cif");
CIFReader cifReader = new CIFReader(ins);
var chemFile = cifReader.Read(new ChemFile());
ICrystal crystal = chemFile[0][0].Crystal;
Vector3 a = crystal.A;
Vector3 b = crystal.B;
Vector3 c = crystal.C;
double alpha = Math.Acos(Vector3.Dot(b, c) / (b.Length() * c.Length())) * 180 / Math.PI;
double beta = Math.Acos(Vector3.Dot(c, a) / (c.Length() * a.Length())) * 180 / Math.PI;
double gamma = Math.Acos(Vector3.Dot(a, b) / (a.Length() * b.Length())) * 180 / Math.PI;
Assert.IsTrue(Math.Abs(alpha - 109.1080) < 1E-5);
Assert.IsTrue(Math.Abs(beta - 98.4090) < 1E-5);
Assert.IsTrue(Math.Abs(gamma - 102.7470) < 1E-5);
cifReader.Close();
}
public void Cod1100784CellAngles()
{
var ins = ResourceLoader.GetAsStream(GetType(), "1100784.cif");
using (var cifReader = new CIFReader(ins))
{
var chemFile = cifReader.Read(CDK.Builder.NewChemFile());
var crystal = chemFile[0][0].Crystal;
var a = crystal.A;
var b = crystal.B;
var c = crystal.C;
var alpha = Math.Acos(Vector3.Dot(b, c) / (b.Length() * c.Length())) * 180 / Math.PI;
var beta = Math.Acos(Vector3.Dot(c, a) / (c.Length() * a.Length())) * 180 / Math.PI;
var gamma = Math.Acos(Vector3.Dot(a, b) / (a.Length() * b.Length())) * 180 / Math.PI;
Assert.IsTrue(Math.Abs(alpha - 109.1080) < 1E-5);
Assert.IsTrue(Math.Abs(beta - 98.4090) < 1E-5);
Assert.IsTrue(Math.Abs(gamma - 102.7470) < 1E-5);
}
}
