/// <summary>
/// Gets the backbone of the given residue
/// </summary>
/// <param name="residue">Residue</param>
/// <param name="backbonePoints">Points of the residue backbone</param>
/// <param name="unitTorsionVectors">Torsion vectors of the backbone curve</param>
/// <param name="unitNormalVectors">Normal vectors of the backbone curve</param>
public void GetResidueBackbone(Residue residue,
out Point3D[] backbonePoints,
out Vector3D[] unitTorsionVectors,
out Vector3D[] unitNormalVectors)
{
int index;
if (this.residueIndexTable.TryGetValue(residue.Data, out index))
{
int count = 9;
int first = index * (count - 1);
backbonePoints = new Point3D[count];
unitTorsionVectors = new Vector3D[count];
unitNormalVectors = new Vector3D[count];
for (int i = 0; i < count - 1; i++)
{
backbonePoints[i] = this.controlPoints[first + i];
CalculateBackboneVectors(backbonePoints[i],
this.controlPoints[first + i + 1],
this.torsionPoints[first + i],
out unitTorsionVectors[i],
out unitNormalVectors[i]);
}
int last = first + count - 1;
backbonePoints[count - 1] = this.controlPoints[last];
if (last == this.controlPoints.Count - 1)
{
unitTorsionVectors[count - 1] = unitTorsionVectors[count - 2];
unitNormalVectors[count - 1] = unitNormalVectors[count - 2];
}
else
{
CalculateBackboneVectors(this.controlPoints[last],
this.controlPoints[last + 1],
this.torsionPoints[last],
out unitTorsionVectors[count - 1],
out unitNormalVectors[count - 1]);
}
}
else
{
backbonePoints = null;
unitTorsionVectors = null;
unitNormalVectors = null;
}
}
/// <summary>
/// Determines whether given residue is the end of a structure
/// </summary>
/// <param name="residue">Residue</param>
/// <returns>true - if the resdiue is start of a helix, a sheet or a turn</returns>
public bool IsStructureEnd(Residue residue)
{
int index;
if (this.residueIndexTable.TryGetValue(residue.Data, out index))
{
if (index == this.residueTypes.Length - 1) return true;
if (this.residueTypes[index + 1] != this.residueTypes[index]) return true;
return false;
}
else throw new ArgumentException();
}
