/// <summary>
/// Convenience method for generating 0D stereo parities at stereogenic
/// double bonds.
/// </summary>
/// <remarks>
/// <b>Usage notes from <i>inchi_api.h</i>:</b>
/// <pre>
/// =============================================
/// stereogenic bond >A=B< or cumulene >A=C=C=B<
/// =============================================
///
/// neighbor[4] : {#X,#A,#B,#Y} in this order
/// X central_atom : NO_ATOM
/// \ X Y type : INCHI_StereoType_DoubleBond
/// A==B \ /
/// \ A==B
/// Y
///
/// parity= 'e' parity= 'o' unknown parity = 'u'
///
/// ==============================================
/// Note. Correspondence to CML 0D stereo parities
/// ==============================================
///
/// stereogenic double bond and (not yet defined in CML) cumulenes
/// ==============================================================
/// CML 'C' (cis) <=> INCHI_PARITY_ODD
/// CML 'T' (trans) <=> INCHI_PARITY_EVEN
/// </pre>
/// </remarks>
/// <param name="at0">Neighbour atom 0</param>
/// <param name="at1">Neighbour atom 1</param>
/// <param name="at2">Neighbour atom 2</param>
/// <param name="at3">Neighbour atom 3</param>
/// <param name="parity">Parity</param>
/// <returns></returns>
public static NInchiStereo0D CreateNewDoublebondStereo0D(NInchiAtom at0,
NInchiAtom at1, NInchiAtom at2, NInchiAtom at3,
INCHI_PARITY parity)
{
NInchiStereo0D stereo = new NInchiStereo0D(null, at0, at1, at2, at3, INCHI_STEREOTYPE.DoubleBond, parity);
return(stereo);
}
/// <summary>
/// Convenience method for generating 0D stereo parities at tetrahedral
/// atom centres.
///</summary>
/// <remarks>
/// <b>Usage notes from <i>inchi_api.h</i>:</b>
/// <pre>
/// 4 neighbors
///
/// X neighbor[4] : {#W, #X, #Y, #Z}
/// | central_atom: #A
/// W--A--Y type : INCHI_StereoType_Tetrahedral
/// |
/// Z
/// parity: if (X,Y,Z) are clockwize when seen from W then parity is 'e' otherwise 'o'
/// Example (see AXYZW above): if W is above the plane XYZ then parity = 'e'
///
/// 3 neighbors
///
/// Y Y neighbor[4] : {#A, #X, #Y, #Z}
/// / / central_atom: #A
/// X--A (e.g. O=S ) type : INCHI_StereoType_Tetrahedral
/// \ \
/// Z Z
///
/// parity: if (X,Y,Z) are clockwize when seen from A then parity is 'e',
/// otherwise 'o'
/// unknown parity = 'u'
/// Example (see AXYZ above): if A is above the plane XYZ then parity = 'e'
/// This approach may be used also in case of an implicit H attached to A.
///
/// ==============================================
/// Note. Correspondence to CML 0D stereo parities
/// ==============================================
/// a list of 4 atoms corresponds to CML atomRefs4
///
/// tetrahedral atom
/// ================
/// CML atomParity > 0 <=> INCHI_PARITY_EVEN
/// CML atomParity < 0 <=> INCHI_PARITY_ODD
///
/// | 1 1 1 1 | where xW is x-coordinate of
/// | xW xX xY xZ | atom W, etc. (xyz is a
/// CML atomParity = determinant | yW yX yY yZ | 'right-handed' Cartesian
/// | zW zX xY zZ | coordinate system)
/// </pre>
/// </remarks>
/// <param name="atC">Central atom</param>
/// <param name="at0">Neighbour atom 0</param>
/// <param name="at1">Neighbour atom 1</param>
/// <param name="at2">Neighbour atom 2</param>
/// <param name="at3">Neighbour atom 3</param>
/// <param name="parity">Parity</param>
public static NInchiStereo0D CreateNewTetrahedralStereo0D(NInchiAtom atC, NInchiAtom at0,
NInchiAtom at1, NInchiAtom at2, NInchiAtom at3,
INCHI_PARITY parity)
{
NInchiStereo0D stereo = new NInchiStereo0D(atC, at0, at1, at2, at3, INCHI_STEREOTYPE.Tetrahedral, parity);
return(stereo);
}
/// <summary>
/// Constructor. See <tt>inchi_api.h</tt> for details of usage.
/// </summary>
/// <param name="atC">Central atom</param>
/// <param name="at0">Neighbour atom 0</param>
/// <param name="at1">Neighbour atom 1</param>
/// <param name="at2">Neighbour atom 2</param>
/// <param name="at3">Neighbour atom 3</param>
/// <param name="type">Stereo parity type</param>
/// <param name="parity">Parity</param>
/// <see cref="CreateNewTetrahedralStereo0D(NInchiAtom, NInchiAtom, NInchiAtom, NInchiAtom, NInchiAtom, INCHI_PARITY)"/>
/// <see cref="CreateNewDoublebondStereo0D(NInchiAtom, NInchiAtom, NInchiAtom, NInchiAtom, INCHI_PARITY)"/>
public NInchiStereo0D(NInchiAtom atC, NInchiAtom at0,
NInchiAtom at1, NInchiAtom at2, NInchiAtom at3,
INCHI_STEREOTYPE type, INCHI_PARITY parity)
{
CentralAtom = atC;
Neighbors[0] = at0;
Neighbors[1] = at1;
Neighbors[2] = at2;
Neighbors[3] = at3;
this.StereoType = type;
this.Parity = parity;
}
