public ImproperTorsion GetImproperTorsionParameter(DihedralConnection dihedralConnection)
{
List <string> types = new List <string>();
types.Add(dihedralConnection.atom0.amberName);
types.Add(dihedralConnection.atom1.amberName);
types.Add(dihedralConnection.atom2.amberName);
types.Add(dihedralConnection.atom3.amberName);
return(parameters.improperTorsions.Where(p => (types.SequenceEqual(p.types, new WildCardEqualityComparer()) || types.SequenceEqual(p.reverseTypes, new WildCardEqualityComparer()))).OrderBy(p => p.wildcardCount).FirstOrDefault());
}
public void DihedralConnect(int a0, int a1, int a2, int a3)
{
_busy++;
long key = GetDihedralConnectionKey(a0, a1, a2, a3);
if (!dihedralsDict.ContainsKey(key))
{
DihedralConnection dihedralConnection = new DihedralConnection(atoms, a0, a1, a2, a3);
dihedralsDict[key] = dihedralConnection;
}
_busy--;
}
