public void GetMoleculeCycles_Adenine()
{
var adenine = new Adenine();
var cycles = _moleculeService.GetMoleculeCycles(adenine);
Assert.AreEqual(2, cycles.Count);
}
public Molecule React(Molecule reagent, Molecule substract)
{
var reagentCycles = _moleculeService.GetMoleculeCycles(reagent);
var substractCycles = _moleculeService.GetMoleculeCycles(substract);
if (substractCycles.Count >= 0 && substractCycles.Count <= 2)
{
var substractOutCycleLinks = _linkService.GetOutCycleLinks(substract, substractCycles);
var reagentOutCycleLinks = _linkService.GetOutCycleLinks(reagent, reagentCycles);
var carbonLinks = GetSubstractLinks(substractOutCycleLinks);
if (carbonLinks.Count >= 2)
{
var visitedCarbonLink = new List <Link>();
foreach (var carbonLink in carbonLinks)
{
if (!visitedCarbonLink.Contains(carbonLink))
{
visitedCarbonLink.Add(carbonLink);
var sameCarbonLinks = carbonLinks.Where(x => x.From.AtomId == carbonLink.From.AtomId && x.To.AtomId == carbonLink.To.AtomId).ToList();
//TODO
}
}
}
}
return(substract);
}
public Molecule React(Molecule reagent, Molecule substractMolecule)
{
var substract = _moleculeService.CloneMolecule(substractMolecule);
// Get cycles
var reagentCycles = _moleculeService.GetMoleculeCycles(reagent);
var substractCycles = _moleculeService.GetMoleculeCycles(substract);
if (substractCycles.Count >= 0 && substractCycles.Count <= 2)
{
// Get links out cycles
var substractOutCycleLinks = _linkService.GetOutCycleLinks(substract, substractCycles);
var reagentOutCycleLinks = _linkService.GetOutCycleLinks(reagent, reagentCycles);
// Get links for replacement reaction
var substractReactionLinks = GetSubstractLinks(substractOutCycleLinks);
var reagentReactionLinks = GetReagentLinks(reagentOutCycleLinks);
if (substractReactionLinks.Count >= 1 && reagentReactionLinks.Count >= 1)
{
// Get first link for reaction
var substractReactionLink = substractReactionLinks.FirstOrDefault();
var reagentReactionLink = reagentReactionLinks.FirstOrDefault();
// Select atom that will be used in replacement reaction
var substractTargetAtom = GetSubstractTargetAtom(substractReactionLink);
var reagentTargetAtom = GetReagentTargetAtom(reagentReactionLink);
// Select more eletro positive atom of reagent neighbors for replacement
var reagentTargetAtomNeighbors = _linkService.GetLinksFromAtom(reagentTargetAtom, reagent.Links);
var positiveLink = GetMoreEletroPositiveLink(reagentTargetAtomNeighbors);
// Get rest of links to exclude for substract
var linksToExclude = GetTreeLinksToExclude(reagentTargetAtom, positiveLink, reagent);
var newLinks = reagent.Links.ToList();
foreach (var exclude in linksToExclude)
{
newLinks.RemoveAll(x => x.From.AtomId == exclude.From.AtomId && x.To.AtomId == exclude.To.AtomId ||
x.From.AtomId == exclude.To.AtomId && x.To.AtomId == exclude.From.AtomId);
}
var targetLink = substract.Links.Where(x => x.From.AtomId == substractReactionLink.From.AtomId && x.To.AtomId == substractReactionLink.To.AtomId ||
x.From.AtomId == substractReactionLink.To.AtomId && x.To.AtomId == substractReactionLink.From.AtomId).FirstOrDefault();
var targetAtomId = targetLink.From.AtomId;
if (substractReactionLink.To.AtomId == targetLink.To.AtomId)
{
targetAtomId = targetLink.To.AtomId;
}
var newAtom = new Atom()
{
AtomId = targetAtomId,
Symbol = reagentTargetAtom.Symbol,
Octet = reagentTargetAtom.Octet
};
var newLink = new Link(targetLink.From, newAtom);
substract.Links.Remove(targetLink);
substract.Links.Add(newLink);
substract.Atoms.Remove(substractTargetAtom);
substract.Atoms.Add(newAtom);
var mapper = new Dictionary <int, int>();
mapper.Add(reagentTargetAtom.AtomId, substractTargetAtom.AtomId);
foreach (var link in newLinks)
{
if (!mapper.ContainsKey(link.From.AtomId))
{
var newAtomId = substract.Atoms.Count + 1;
mapper.Add(link.From.AtomId, newAtomId);
substract.Atoms.Add(new Atom()
{
AtomId = newAtomId,
Symbol = link.From.Symbol,
Octet = link.From.Octet
});
}
if (!mapper.ContainsKey(link.To.AtomId))
{
var newAtomId = substract.Atoms.Count + 1;
mapper.Add(link.To.AtomId, newAtomId);
substract.Atoms.Add(new Atom()
{
AtomId = newAtomId,
Symbol = link.To.Symbol,
Octet = link.To.Octet
});
}
substract.Links.Add(
new Link(
new Atom()
{
AtomId = mapper[link.From.AtomId],
Symbol = link.From.Symbol,
Octet = link.From.Octet
},
new Atom()
{
AtomId = mapper[link.To.AtomId],
Symbol = link.To.Symbol,
Octet = link.To.Octet
}
)
);
}
}
}
return(substract);
}
