/// <summary>
/// Sorts a series of small rings ready for determining double bond placement
/// see DOI: 10.1002/minf.201200171
/// Rendering molecular sketches for publication quality output
/// Alex M Clark
/// </summary>
/// <returns>List of rings</returns>
// ReSharper disable once InconsistentNaming
public List <Ring> SortRingsForDBPlacement()
{
//
Debug.Assert(HasRings); //no bloody point in running this unless it has rings
Debug.Assert(RingsCalculated); //make sure that if the molecule contains rings that we have calculated them
//1) All rings of sizes 6, 5, 7, 4 and 3 are discovered, in that order, and added to a list R.
var R = Rings.Where(x => x.Priority > 0).OrderBy(x => x.Priority).ToList();
//Define B as an array of size equal to the number of atoms, where each value is equal to the number of times the atom occurs in any of the rings R
Dictionary <Atom, int> B = new Dictionary <Atom, int>();
foreach (Atom atom in Atoms)
{
B[atom] = atom.Rings.Count;
}
//Define Q as an array of size equal to length of R, where each value is equal to sum of B[r], where r iterates over each of the atoms within the ring.
Dictionary <Ring, int> Q = new Dictionary <Ring, int>();
foreach (Ring ring in R)
{
int sumBr = 0;
foreach (Atom atom in ring.Atoms)
{
sumBr += B[atom];
}
Q[ring] = sumBr;
}
//Perform a stable sort of the list of rings, R, so that those with the lowest values of Q are listed first.
var R2 = R.OrderBy(r => Q[r]);
//Define D as an array of size equal to length of R, where each value is equal to the number of double bonds within the corresponding ring
Dictionary <Ring, int> D = new Dictionary <Ring, int>();
foreach (Ring ring in R2)
{
D[ring] = ring.Bonds.Count(b => b.OrderValue == 2);
}
//Perform a stable sort of the list of rings, R, so that those with highest values of D are listed first
var R3 = R2.OrderByDescending(r => D[r]);
return(R3.ToList());
}
/// <summary>
/// indicates which side of bond to draw subsidiary double bond
/// </summary>
/// if bond order is not 2, returns null
/// if bond is in single ring, vector points to centre of ring
/// if bond is in cisoid bond (excluding hydrogens) points to area
/// including both bonds
/// if bond is in 3 rings vector is null
///
/// this is not foolproof as we may need to make a benzene ring consistent
/// <returns></returns>
public Vector?GetPrettyCyclicDoubleBondVector()
{
Debug.Assert(Parent.RingsCalculated);
Vector?vector = null;
Ring theRing = PrimaryRing;
List <Ring> ringList = Rings.Where(x => x.Priority > 0).OrderBy(x => x.Priority).ToList();
if (ringList.Any()) //no rings
{
Point?ringCentroid = theRing.Centroid;
vector = ringCentroid - MidPoint;
}
return(vector);
}
protected (int, int) CostOfFighting(string[] input)
{
var boss = ReadStats(input);
var minCostForWinning = int.MaxValue;
var maxCostForLosing = 0;
foreach (var weapon in Weapons)
{
foreach (var armor in Armors)
{
foreach (var ring1 in Rings)
{
foreach (var ring2 in Rings.Where(r => r != ring1))
{
var cost = weapon.Cost + armor.Cost + ring1.Cost + ring2.Cost;
var you = new Stats
{
Hitpoints = 100,
Damage = weapon.Damage + armor.Damage + ring1.Damage + ring2.Damage,
Armor = weapon.Armor + armor.Armor + ring1.Armor + ring2.Armor
};
if (YouWinFight(boss, you))
{
if (cost < minCostForWinning)
{
minCostForWinning = cost;
}
}
else
{
if (cost > maxCostForLosing)
{
maxCostForLosing = cost;
}
}
}
}
}
}
return(minCostForWinning, maxCostForLosing);
}
