public static Selection GetCnInterAsuContacts(IStructure cnAsymmetricUnit, int multiplicity, Line axis, Clash.ContactType contactType = Clash.ContactType.Atomic)
{
IStructure mirror = cnAsymmetricUnit.GetMirroredElement(true, null);
AxisPattern <IStructure> pattern = new AxisPattern <IStructure>(axis.Point, axis.Direction, multiplicity, mirror, new int[] { 0 });
IStructure[] others = pattern.ToArray();//[1, multiplicity - 1].ToArray(); // CxUtilities.Pattern(cnAsymmetricUnit, axis, multiplicity, new int[] { 0 }, true);
Selection selection = Clash.GetContactSelectionInFocusSet(new IStructure[] { cnAsymmetricUnit }, others, contactType);
return(selection);
}
public static bool[][] GetCnInterAsuContactBools(IStructure asu, int multiplicity, Vector3 axis)
{
asu = (IStructure)asu.DeepCopy();
IStructure mirror = asu.GetMirroredElement(true, null);
AxisPattern <IStructure> pattern = new AxisPattern <IStructure>(axis, multiplicity, mirror, new int[] { 0 });
IStructure[] neighbors = pattern.ToArray();
//IStructure[] neighbors = CxUtilities.Pattern(asu, axis, multiplicity, new int[] { 0 }, true);
Selection contactAas = Clash.GetContactSelectionInFocusSet(new IStructure[] { asu }, neighbors, Clash.ContactType.Atomic);
bool[][] contacts = asu.Select(chain => chain.Select(aa => contactAas.Aas.Contains(aa)).ToArray()).ToArray();
return(contacts);
}
