public void TestParity_Four_NNNU()
{
Vector2[] coords = new Vector2[] { new Vector2((float)-7.75, (float)5.79), // -O
new Vector2((float)-6.42, (float)3.48), // -N
new Vector2((float)-9.09, (float)3.48), // -C
new Vector2(-9.09, (float)5.02), // -H (up)
};
int[] elev = new int[] { 0, 0, 0, 1 };
GeometricParity parity = new Tetrahedral2DParity(coords, elev);
Assert.AreEqual(AntiClockwise, parity.Parity);
}
public void TestParity_Four_NNNN()
{
Vector2[] coords = new Vector2[] { new Vector2((float)-7.75, (float)5.79), // -O
new Vector2((float)-6.42, (float)3.48), // -N
new Vector2((float)-9.09, (float)3.48), // -C
new Vector2((float)-9.09, (float)5.02), // -H
};
int[] elev = new int[] { 0, 0, 0, 0 }; // no wedge/hatch bonds
GeometricParity parity = new Tetrahedral2DParity(coords, elev);
Assert.AreEqual(None, parity.Parity);
}
public void TestParity_Three_DDD()
{
Vector2[] coords = new Vector2[] { new Vector2(-7.75, (float)5.79), // -O (down)
new Vector2((float)-6.42, (float)3.48), // -N
new Vector2((float)-9.09, (float)3.48), // -C
new Vector2(-7.75, (float)4.25), // C (centre)
};
int[] elev = new int[] { -1, -1, -1, 0 };
GeometricParity parity = new Tetrahedral2DParity(coords, elev);
Assert.AreEqual(AntiClockwise, parity.Parity);
}
/// <summary>
/// Create an encoder for axial 2D stereochemistry for the given start and
/// end atoms.
/// </summary>
/// <param name="container">the molecule</param>
/// <param name="start">start of the cumulated system</param>
/// <param name="startBonds">bonds connected to the start</param>
/// <param name="end">end of the cumulated system</param>
/// <param name="endBonds">bonds connected to the end</param>
/// <returns>an encoder</returns>
private static IStereoEncoder Axial2DEncoder(IAtomContainer container, IAtom start, IEnumerable <IBond> startBonds, IAtom end, IEnumerable <IBond> endBonds)
{
Vector2[] ps = new Vector2[4];
int[] es = new int[4];
PermutationParity perm = new CombinedPermutationParity(Fill2DCoordinates(container, start, startBonds, ps, es, 0), Fill2DCoordinates(container, end, endBonds, ps, es, 2));
GeometricParity geom = new Tetrahedral2DParity(ps, es);
int u = container.Atoms.IndexOf(start);
int v = container.Atoms.IndexOf(end);
return(new GeometryEncoder(new int[] { u, v }, perm, geom));
}
