/// <summary>
/// Copies the candidate graph, transfers the L-mapping, and returns the resultant candidate.
/// </summary>
public candidate CopyAndApplyOption(option opt, candidate cand, bool doMinimize)
{
var newCand = cand.copy();
var newOpt = opt.copy();
SearchProcess.transferLmappingToChild(newCand.graph, cand.graph, newOpt);
ApplyOption(newOpt, newCand, doMinimize);
return(newCand);
}
protected override void OnPreviewMouseDown(MouseButtonEventArgs e)
{
if (e.ClickCount >= 2)
{
SearchIO.addAndShowGraphWindow(_opt.copy(),
"Location for Option " + _opt.optionNumber + " from RuleSet " +
_opt.ruleSetIndex
+ " Rule #" + _opt.ruleNumber + ": " + StrLocation);
}
base.OnPreviewMouseDown(e);
}
/// <summary>
/// Returns whether the graph violates angle or carboxyl-blocking constraints.
/// </summary>
private static bool IsValidChild(candidate cand, option opt)
{
var newCand = cand.copy();
var newOpt = opt.copy();
SearchProcess.transferLmappingToChild(newCand.graph, cand.graph, newOpt);
newOpt.apply(newCand.graph, null);
var mol = OBFunctions.designgraphtomol(newCand.graph);
var mapping = OBFunctions.findcarboxylates(mol);
if (mapping.Count < 2)
{
return(true);
}
var carbA = mol.GetAtom(mapping[0][1]); // carbon in carboxylate
var aA = mol.GetAtom(mapping[0][3]); // atom that the carbon connects to
var carbB = mol.GetAtom(mapping[1][1]);
var aB = mol.GetAtom(mapping[1][3]);
var pAngle = OBFunctions.pairwiseangle(carbA, aA, carbB, aB); // angle between carboxylates
return(!OBFunctions.carboxylatesBlocked(mol, aA, carbA, aB, carbB) && pAngle >= AngleFloor);
}