/// <summary>
/// find bounding box in kdops
/// </summary>
/// <param name="atomList"></param>
/// <param name="kVector"></param>
private void SetBoundingBox(AtomInfo[] atomList, KVector kVector)
{
minMaxList = new MinMaxInfo[kVector.K];
for (int i = 0; i < kVector.K; i++)
{
minMaxList[i].Intialize();
}
if (kVector.K == KVector.baseDim)
{
SetBoundingBox(atomList);
return;
}
foreach (AtomInfo atom in atomList)
{
double [] point3d = new double [3] {
atom.xyz.X, atom.xyz.Y, atom.xyz.Z
};
double [] projectedValues = kVector * point3d;
for (int i = 0; i < projectedValues.Length; i++)
{
if (minMaxList[i].maximum < projectedValues[i])
{
minMaxList[i].maximum = projectedValues[i];
}
if (minMaxList[i].minimum > projectedValues[i])
{
minMaxList[i].minimum = projectedValues[i];
}
}
}
}
public Node(AtomInfo[] atoms, KVector kVector)
{
atomList = atoms;
foreach (AtomInfo atom in atomList)
{
double[] coord = new double [3] {
atom.xyz.X, atom.xyz.Y, atom.xyz.Z
};
atom.ProjectedCoord = kVector * coord;
}
boundBox = new BoundingBox(atoms, kVector);
}
/// <summary>
/// update the bounding box
/// due to translation of the chain
/// </summary>
/// <param name="transVector">translation vector, the translation in X, Y, and Z</param>
/// <param name="kVector">kdops vectors</param>
/// <returns></returns>
public BoundingBox UpdateBoundingBox(double [] transVector, KVector kVector)
{
BoundingBox updatedBoundBox = new BoundingBox();
if (minMaxList == null)
{
return(null);
}
double [] transValues = kVector * transVector;
updatedBoundBox.minMaxList = new MinMaxInfo [minMaxList.Length];
for (int i = 0; i < kVector.K; i++)
{
updatedBoundBox.minMaxList[i].maximum = minMaxList[i].maximum + transValues[i];
updatedBoundBox.minMaxList[i].minimum = minMaxList[i].minimum + transValues[i];
}
return(updatedBoundBox);
}
public BoundingBox(AtomInfo[] atomList, KVector kVector)
{
SetBoundingBox(atomList, kVector);
}