I would indeed expect this method to return chemical identity, not identity of objects.
Cheers, Chris -- Sent from my iPhone Am 19 Nov 2011 um 08:19 schrieb Egon Willighagen <[email protected]>: > Hi all, > > I like to hear comments on this email from Sergey. > > Interesting... I have never used the compare() methods... the current > implementation says a bond is the same if it contains the same IAtom > *objects*. > > But I do not know why this implementation is like this... ideas? > > In addition to the uses which return false below, I think this will return > true: > > IAtom atom1 = new Atom("C"); > IAtom atom2 = new Atom("C"); > IBond bond1 = new Bond(atom1, atom2, IBond.Order.SINGLE); > IBond bond2 = new Bond(atom1, atom2, IBond.Order.SINGLE); > System.out.println(bond1.compare(bond2)); > > If not mistaken, that will return true... > > Comments please... > > Egon > > ---------- Forwarded message ---------- > From: Сергей Соснин <[email protected]> > Date: 2011/10/4 > Subject: [cdk-bugs] Bonds comparison trouble > To: [email protected] > > > Hi, > I have faced that bonds comparison works some unexpected. > > For example this code: > > IBond bond1 = new Bond(new Atom("C"), new Atom("C"), > IBond.Order.SINGLE); > IBond bond2 = new Bond(new Atom("C"), new Atom("C"), > IBond.Order.SINGLE); > System.out.println(bond1.compare(bond2)); > > returns false > > moreover > > IBond bond1 = new Bond(new Atom("C"), new Atom("C"), > IBond.Order.SINGLE); > IBond bond2 = (IBond)bond1.clone(); > System.out.println(bond1.compare(bond2)); > > also returns false > > well, it's not that one expect > > Method “compare” is ok but it uses “contains” one, so i think that root > of this trouble is here (code from Bond.java) > > public boolean contains(IAtom atom) { > if (atoms == null) return false; > for (IAtom localAtom : atoms) { > if (localAtom == atom) return true; // !!! > } > return false; > } > This method will return true only if atom and localAtom are the same > only, not equal. > I think true way is to use atom.compare(localAtom); > Is it a bug? > CDK version is 1.4.4 > > -- > Serg > > ------------------------------------------------------------------------------ > All the data continuously generated in your IT infrastructure contains a > definitive record of customers, application performance, security > threats, fraudulent activity and more. Splunk takes this data and makes > sense of it. Business sense. IT sense. Common sense. > http://p.sf.net/sfu/splunk-d2dcopy1 > _______________________________________________ > Cdk-bugs mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-bugs > > > > -- > Dr E.L. Willighagen > Postdoctoral Researcher > Institutet för miljömedicin > Karolinska Institutet (http://ki.se/imm) > Homepage: http://egonw.github.com/ > LinkedIn: http://se.linkedin.com/in/egonw > Blog: http://chem-bla-ics.blogspot.com/ > PubList: http://www.citeulike.org/user/egonw/tag/papers > > ------------------------------------------------------------------------------ > All the data continuously generated in your IT infrastructure > contains a definitive record of customers, application performance, > security threats, fraudulent activity, and more. Splunk takes this > data and makes sense of it. IT sense. And common sense. > http://p.sf.net/sfu/splunk-novd2d > _______________________________________________ > Cdk-user mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-user ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-novd2d _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
