/// <summary>
/// Checks these 6 atoms to see if they form a trigonal-bipyramidal shape.
/// </summary>
/// <param name="atomA">one of the axial atoms</param>
/// <param name="atomB">the central atom</param>
/// <param name="atomC">one of the equatorial atoms</param>
/// <param name="atomD">one of the equatorial atoms</param>
/// <param name="atomE">one of the equatorial atoms</param>
/// <param name="atomF">the other axial atom</param>
/// <returns>true if the geometry is trigonal-bipyramidal</returns>
public static bool IsTrigonalBipyramidal(IAtom atomA, IAtom atomB, IAtom atomC, IAtom atomD, IAtom atomE, IAtom atomF)
{
Vector3 pointA = atomA.Point3D.Value;
Vector3 pointB = atomB.Point3D.Value;
Vector3 pointC = atomC.Point3D.Value;
Vector3 pointD = atomD.Point3D.Value;
Vector3 pointE = atomE.Point3D.Value;
Vector3 pointF = atomF.Point3D.Value;
bool isColinearABF = StereoTool.IsColinear(pointA, pointB, pointF);
if (isColinearABF)
{
// the normal to the equatorial plane
Vector3 normal = StereoTool.GetNormal(pointC, pointD, pointE);
// get the side of the plane that axis point A is
TetrahedralSign handednessCDEA = StereoTool.GetHandedness(normal, pointC, pointF);
// get the side of the plane that axis point F is
TetrahedralSign handednessCDEF = StereoTool.GetHandedness(normal, pointC, pointA);
// in other words, the two axial points (A,F) are on opposite sides
// of the equatorial plane CDE
return(handednessCDEA != handednessCDEF);
}
else
{
return(false);
}
}
public void ColinearTestWithNonColinearPoints()
{
Vector3 pointA = new Vector3(1, 1, 1);
Vector3 pointB = new Vector3(2, 3, 2);
Vector3 pointC = new Vector3(3, 3, 3);
Assert.IsFalse(StereoTool.IsColinear(pointA, pointB, pointC));
}
private static TetrahedralSign GetHandedness(Vector3 pointA, Vector3 pointB, Vector3 pointC, Vector3 pointD)
{
// assumes anti-clockwise for a right-handed system
Vector3 normal = StereoTool.GetNormal(pointA, pointB, pointC);
// it doesn't matter which of points {A,B,C} is used
return(StereoTool.GetHandedness(normal, pointA, pointD));
}
public void ColinearTestWithNearlyColinearPoints()
{
Vector3 pointA = new Vector3(1, 1, 1);
Vector3 pointB = new Vector3(2, (float)2.001, 2);
Vector3 pointC = new Vector3(3, 3, 3);
Assert.IsTrue(StereoTool.IsColinear(pointA, pointB, pointC));
}
public void SquarePlanarTest()
{
IAtom atomA = new Atom("C", new Vector3(1, 2, 0));
IAtom atomB = new Atom("C", new Vector3(1, 1, 0));
IAtom atomC = new Atom("C", new Vector3(2, 2, 0));
IAtom atomD = new Atom("C", new Vector3(2, 1, 0));
Assert.IsTrue(StereoTool.IsSquarePlanar(atomA, atomB, atomC, atomD));
}
/// <summary>
/// Checks the three supplied points to see if they fall on the same line.
/// It does this by finding the normal to an arbitrary pair of lines between
/// the points (in fact, A-B and A-C) and checking that its length is 0.
/// </summary>
/// <param name="ptA"></param>
/// <param name="ptB"></param>
/// <param name="ptC"></param>
/// <returns>true if the tree points are on a straight line</returns>
public static bool IsColinear(Vector3 ptA, Vector3 ptB, Vector3 ptC)
{
Vector3 vectorAB = new Vector3();
Vector3 vectorAC = new Vector3();
Vector3 normal = new Vector3();
StereoTool.GetRawNormal(ptA, ptB, ptC, out normal, out vectorAB, out vectorAC);
return(IsColinear(normal));
}
/// <summary>
/// Gets the tetrahedral handedness of four atoms - three of which form the
/// 'base' of the tetrahedron, and the other the apex. Note that it assumes
/// a right-handed coordinate system, and that the points {A,B,C} are in
/// a counter-clockwise order in the plane they share.
/// </summary>
/// <param name="baseAtomA">the first atom in the base of the tetrahedron</param>
/// <param name="baseAtomB">the second atom in the base of the tetrahedron</param>
/// <param name="baseAtomC">the third atom in the base of the tetrahedron</param>
/// <param name="apexAtom">the atom in the point of the tetrahedron</param>
/// <returns>the sign of the tetrahedron</returns>
public static TetrahedralSign GetHandedness(IAtom baseAtomA, IAtom baseAtomB, IAtom baseAtomC, IAtom apexAtom)
{
Vector3 pointA = baseAtomA.Point3D.Value;
Vector3 pointB = baseAtomB.Point3D.Value;
Vector3 pointC = baseAtomC.Point3D.Value;
Vector3 pointD = apexAtom.Point3D.Value;
return(StereoTool.GetHandedness(pointA, pointB, pointC, pointD));
}
/// <summary>
/// Given three points (A, B, C), makes the vectors A-B and A-C, and makes
/// the cross product of these two vectors; this has the effect of making a
/// third vector at right angles to AB and AC.
/// </summary>
/// <remarks>
/// <note type="note">
/// The returned normal is normalized; that is, it has been divided by its length.</note></remarks>
/// <param name="ptA">the 'middle' point</param>
/// <param name="ptB">one of the end points</param>
/// <param name="ptC">one of the end points</param>
/// <returns>the vector at right angles to AB and AC</returns>
public static Vector3 GetNormal(Vector3 ptA, Vector3 ptB, Vector3 ptC)
{
Vector3 vectorAB = new Vector3();
Vector3 vectorAC = new Vector3();
Vector3 normal = new Vector3();
StereoTool.GetRawNormal(ptA, ptB, ptC, out normal, out vectorAB, out vectorAC);
Vector3.Normalize(normal);
return(normal);
}
public void GetStereoCWTest()
{
IAtom closestAtomToViewer = new Atom("F", new Vector3(1, 1, 1));
IAtom highestCIPPriority = new Atom("I", new Vector3(0, 1, 2));
IAtom middleCIPPriority = new Atom("Br", new Vector3(0, 2, 0));
IAtom nearlylowestCIPPriority = new Atom("Cl", Vector3.Zero);
Assert.AreEqual(TetrahedralStereo.Clockwise, StereoTool.GetStereo(closestAtomToViewer, highestCIPPriority,
middleCIPPriority, nearlylowestCIPPriority));
}
public void TrigonalBipyramidalTest()
{
IAtom atomA = new Atom("C", new Vector3(1, 1, 2)); // axis point 1
IAtom atomB = new Atom("C", new Vector3(1, 1, 1)); // center of plane
IAtom atomC = new Atom("C", new Vector3(0, 1, 1));
IAtom atomD = new Atom("C", new Vector3(1, 0, 1));
IAtom atomE = new Atom("C", new Vector3(2, 2, 1));
IAtom atomF = new Atom("C", new Vector3(1, 1, 0)); // axis point 2
Assert.IsTrue(StereoTool.IsTrigonalBipyramidal(atomA, atomB, atomC, atomD, atomE, atomF));
}
public void GetNormalFromThreePoints()
{
// these are, of course, points on these axes, not the axis vectors
Vector3 axisXPoint = XAXIS;
Vector3 axisYPoint = YAXIS;
// the normal of X and Y should be Z
Vector3 normal = StereoTool.GetNormal(ORIGIN, axisXPoint, axisYPoint);
Assert.IsTrue(Vector3.Distance(ZAXIS, normal) < 0.0001);
}
public void SquarePlanarZShapeTest()
{
// all points are in the XY plane
IAtom atomA = new Atom("C", new Vector3(1, 2, 0));
IAtom atomB = new Atom("C", new Vector3(1, 1, 0));
IAtom atomC = new Atom("C", new Vector3(2, 2, 0));
IAtom atomD = new Atom("C", new Vector3(2, 1, 0));
SquarePlanarShape shape = StereoTool.GetSquarePlanarShape(atomA, atomB, atomC, atomD);
Assert.AreEqual(SquarePlanarShape.ZShape, shape);
}
public void TetrahedralMinusAtomsBelowXYTest()
{
// below the XY plane
IAtom baseA = new Atom("C", new Vector3(0, 0, -1));
IAtom baseB = new Atom("C", new Vector3(1, 0, -1));
IAtom baseC = new Atom("C", new Vector3(1, 1, -1));
IAtom negativeApex = new Atom("C", new Vector3(0.5, 0.5, -2));
TetrahedralSign tetSign = StereoTool.GetHandedness(baseA, baseB, baseC, negativeApex);
Assert.AreEqual(TetrahedralSign.Minus, tetSign);
}
public void OctahedralTest()
{
IAtom atomA = new Atom("C", new Vector3(2, 2, 2)); // axis point 1
IAtom atomB = new Atom("C", new Vector3(2, 2, 1)); // center of plane
IAtom atomC = new Atom("C", new Vector3(1, 3, 1));
IAtom atomD = new Atom("C", new Vector3(3, 3, 1));
IAtom atomE = new Atom("C", new Vector3(3, 1, 1));
IAtom atomF = new Atom("C", new Vector3(1, 3, 1));
IAtom atomG = new Atom("C", new Vector3(2, 2, 0)); // axis point 2
Assert.IsTrue(StereoTool.IsOctahedral(atomA, atomB, atomC, atomD, atomE, atomF, atomG));
}
public void TetrahedralPlusAtomsAboveXYClockwiseTest()
{
// above the XY plane
IAtom baseA = new Atom("C", new Vector3(0, 0, 1));
IAtom baseB = new Atom("C", new Vector3(1, 0, 1));
IAtom baseC = new Atom("C", new Vector3(1, 1, 1));
IAtom positiveApex = new Atom("C", new Vector3(0.5, 0.5, 2));
TetrahedralSign tetSign = StereoTool.GetHandedness(baseC, baseB, baseA, positiveApex);
Assert.AreEqual(TetrahedralSign.Minus, tetSign);
}
public void AllCoplanarTest()
{
Vector3 pointA = new Vector3(1, 1, 0);
Vector3 pointB = new Vector3(2, 1, 0);
Vector3 pointC = new Vector3(1, 2, 0);
Vector3 pointD = new Vector3(2, 2, 0);
Vector3 pointE = new Vector3(3, 2, 0);
Vector3 pointF = new Vector3(3, 3, 0);
Vector3 normal = StereoTool.GetNormal(pointA, pointB, pointC);
Assert.IsTrue(StereoTool.AllCoplanar(normal, pointA, pointB, pointC, pointD, pointE, pointF));
}
private static bool IsSquarePlanar(Vector3 pointA, Vector3 pointB, Vector3 pointC, Vector3 pointD, out Vector3 normal)
{
// define a plane using ABC, also checking that the are not colinear
Vector3 vectorAB = new Vector3();
Vector3 vectorAC = new Vector3();
GetRawNormal(pointA, pointB, pointC, out normal, out vectorAB, out vectorAC);
if (StereoTool.IsColinear(normal))
{
return(false);
}
// check that F is in the same plane as CDE
return(StereoTool.AllCoplanar(normal, pointC, pointD));
}
/// <summary>
/// Take four atoms, and return <see cref="TetrahedralStereo.Clockwise"/> or <see cref="TetrahedralStereo.AntiClockwise"/>.
/// The first atom is the one pointing towards the observer.
/// </summary>
/// <param name="atom1">the atom pointing towards the observer</param>
/// <param name="atom2">the second atom (points away)</param>
/// <param name="atom3">the third atom (points away)</param>
/// <param name="atom4">the fourth atom (points away)</param>
/// <returns>clockwise or anticlockwise</returns>
public static TetrahedralStereo GetStereo(IAtom atom1, IAtom atom2, IAtom atom3, IAtom atom4)
{
// a normal is calculated for the base atoms (2, 3, 4) and compared to
// the first atom. PLUS indicates ACW.
TetrahedralSign sign = StereoTool.GetHandedness(atom2, atom3, atom4, atom1);
if (sign == TetrahedralSign.Plus)
{
return(TetrahedralStereo.AntiClockwise);
}
else
{
return(TetrahedralStereo.Clockwise);
}
}
/// <summary>
/// <para>Given four atoms (assumed to be in the same plane), returns the
/// arrangement of those atoms in that plane.</para>
///
/// <para>The 'shapes' returned represent arrangements that look a little like
/// the characters 'U', '4', and 'Z'.</para>
/// </summary>
/// <param name="atomA">an atom in the plane</param>
/// <param name="atomB">an atom in the plane</param>
/// <param name="atomC">an atom in the plane</param>
/// <param name="atomD">an atom in the plane</param>
/// <returns>the shape (U/4/Z)</returns>
public static SquarePlanarShape GetSquarePlanarShape(IAtom atomA, IAtom atomB, IAtom atomC, IAtom atomD)
{
Vector3 pointA = atomA.Point3D.Value;
Vector3 pointB = atomB.Point3D.Value;
Vector3 pointC = atomC.Point3D.Value;
Vector3 pointD = atomD.Point3D.Value;
// normalA normalB normalC are right-hand normals for the given
// triangles
// A-B-C, B-C-D, C-D-A
Vector3 normalA = new Vector3();
Vector3 normalB = new Vector3();
Vector3 normalC = new Vector3();
// these are temporary vectors that are re-used in the calculations
Vector3 tmpX = new Vector3();
Vector3 tmpY = new Vector3();
// the normals (normalA, normalB, normalC) are calculated
StereoTool.GetRawNormal(pointA, pointB, pointC, out normalA, out tmpX, out tmpY);
StereoTool.GetRawNormal(pointB, pointC, pointD, out normalB, out tmpX, out tmpY);
StereoTool.GetRawNormal(pointC, pointD, pointA, out normalC, out tmpX, out tmpY);
// normalize the normals
Vector3.Normalize(normalA);
Vector3.Normalize(normalB);
Vector3.Normalize(normalC);
// sp1 up up up U-shaped
// sp2 up up Down 4-shaped
// sp3 up Down Down Z-shaped
var aDotB = Vector3.Dot(normalA, normalB);
double aDotC = Vector3.Dot(normalA, normalC);
double bDotC = Vector3.Dot(normalB, normalC);
if (aDotB > 0 && aDotC > 0 && bDotC > 0)
{ // UUU or DDD
return(SquarePlanarShape.UShape);
}
else if (aDotB > 0 && aDotC < 0 && bDotC < 0)
{ // UUD or DDU
return(SquarePlanarShape.FourShape);
}
else
{ // UDD or DUU
return(SquarePlanarShape.ZShape);
}
}
/// <summary>
/// Check that all the points in the list are coplanar (in the same plane)
/// as the plane defined by the planeNormal and the pointInPlane.
/// </summary>
/// <param name="planeNormal">the normal to the plane</param>
/// <param name="pointInPlane">any point know to be in the plane</param>
/// <param name="points">an array of points to test</param>
/// <returns>false if any of the points is not in the plane</returns>
public static bool AllCoplanar(Vector3 planeNormal, Vector3 pointInPlane, params Vector3[] points)
{
foreach (var point in points)
{
double distance = StereoTool.SignedDistanceToPlane(planeNormal, pointInPlane, point);
if (distance < PlaneTolerance)
{
continue;
}
else
{
return(false);
}
}
return(true);
}
public void NegativePointPlaneDistanceTest()
{
// the normal for the Y-Z plane is X
Vector3 planeNormal = XAXIS;
Vector3.Normalize(planeNormal);
// an arbitrary point in the Y-Z plane
Vector3 pointInPlane = new Vector3(0, 1, 1);
// make a negative point on the X axis = opposite direction to normal
Vector3 pointToMeasureNeg = new Vector3(-2, 0, 0);
double distance = StereoTool.SignedDistanceToPlane(planeNormal, pointInPlane, pointToMeasureNeg);
Assert.AreEqual(-2.0, distance, 0.1);
}