public static TetrahedralStereo ToStereo(this StereoConfigurations configure)
{
switch (configure)
{
case StereoConfigurations.Left:
return(AntiClockwise);
case StereoConfigurations.Right:
return(Clockwise);
default:
throw new System.ArgumentException("Cannot map to enum value: " + configure);
}
}
/// <summary>
/// Access the parity (odd/even) parity of the double bond configuration (together/opposite).
/// </summary>
/// <param name="config">double bond element</param>
/// <returns>together = -1, opposite = +1</returns>
private static int Parity(StereoConfigurations config)
{
switch (config)
{
case StereoConfigurations.Together:
return(-1);
case StereoConfigurations.Opposite:
return(+1);
default:
return(0);
}
}
public static DoubleBondConformation ToConformation(this StereoConfigurations configure)
{
switch (configure)
{
case StereoConfigurations.Unset:
return(DoubleBondConformation.Unset);
case StereoConfigurations.Together:
return(DoubleBondConformation.Together);
case StereoConfigurations.Opposite:
return(DoubleBondConformation.Opposite);
default:
throw new ArgumentException($"Cannot map enum to config: {configure}");
}
}
public ExtendedCisTrans(IBond focus, IReadOnlyList <IBond> peripherals, StereoConfigurations config)
: base(focus, peripherals, new StereoElement(StereoClass.Cumulene, config))
{
}
public ExtendedTetrahedral(IAtom focus, IEnumerable <IAtom> peripherals, StereoConfigurations configure)
: base(focus, peripherals.ToReadOnlyList(), new StereoElement(StereoClass.Allenal, configure))
{
}
public DoubleBondStereochemistry(IBond stereoBond, IEnumerable <IBond> ligandBonds, StereoConfigurations configure)
: base(stereoBond, ligandBonds.ToReadOnlyList(), new StereoElement(StereoClass.CisTrans, configure))
{
}
/// <summary>
/// Define a new atropisomer using the focus bond and the carrier atoms.
/// </summary>
/// <param name="focus">the focus bond</param>
/// <param name="carriers">the carriers</param>
/// <param name="value">the configuration <see cref="StereoConfigurations.Left"/> or <see cref="StereoConfigurations.Right"/></param>
public Atropisomeric(IBond focus, IEnumerable <IAtom> carriers, StereoConfigurations value)
: base(focus, carriers.ToReadOnlyList(), new StereoElement(StereoClass.Atropisomeric, value))
{
}
public TetrahedralChirality(IAtom chiralAtom, IReadOnlyList <IAtom> ligands, StereoConfigurations configure)
: base(chiralAtom, ligands.ToReadOnlyList(), new StereoElement(StereoClass.Tetrahedral, configure))
{
}
public static StereoConfigurations Flip(this StereoConfigurations value)
{
return((StereoConfigurations)((int)value ^ 0x3));
}
/// <summary> /// The configuration order of the stereochemistry. /// </summary> public static short Order(this StereoConfigurations value) => (short)value;
public StereoElement(StereoClass cls, StereoConfigurations configure)
{
this.Class = cls;
this.Configuration = configure;
}
public StereoElement(StereoConfigurations configure)
{
this.Class = StereoClass.Unset;
this.Configuration = configure;
}
public StereoElement(StereoClass cls)
{
this.Class = cls;
this.Configuration = StereoConfigurations.Unset;
}
