Ok, I was being lazy about all the Hashtables being thrown around. Here is a more strongly-typed version:
http://gist.github.com/466912/c578bb2c41c0cd2906fe3556e973d4ba8785ed55 There were lots of casts of the type ((Double)map.get(key)).doubleValue(); that are unnecessary with java 1.6's generics and unboxing. However, be sure to test to make sure I haven't caused some subtle Integer/Double casting error. I'm guessing that the use of doubles everywhere is because reactions can have fractional stoichiometries? Like 1.5*benzene + 2.3 HOH = ? Well, anyway, hope it now works... gilleain On 7/7/10, wateriestfire <[email protected]> wrote: > > Hey, > > Thanks for replying, you have been very helpful, however Java gave me this > error when I tried to run your modification: > > Exception in thread "main" java.lang.ClassCastException: > org.openscience.cdk.Atom cannot be cast to java.lang.String > at ReactionBalancer.removeZeroEntries(ReactionBalancer.java:430) > at ReactionBalancer.makeDiffHashtable(ReactionBalancer.java:187) > at ReactionBalancer.balance(ReactionBalancer.java:140) > at Tester.main(Tester.java:81) > > on line 430, and at 263 specifically... I tried casting them as Objects and > as Atoms, but then it only gave the answer "false" when I did it on known > equations. > > thanks, I feel we are on the verge of solving this. :) > > > > gilleain torrance wrote: >> >> Hi, >> >> I know very little about the reaction code in the cdk, but I've made >> some small changes to the ReactionBalancer class you posted: >> >> http://gist.github.com/466912 >> >> which also now needs this class: >> >> http://gist.github.com/466913 >> >> to replace the old cdk.math.PermutationGenerator class (there is an >> AtomContainerPermutor class, but that isn't suitable for permuting a >> Double[]). >> >> Now, it might be that the functionality of the ReactionBalancer has >> been moved, but this should work ... although I only know that it >> compiles, not that it works :) >> >> gilleain >> >> On Wed, Jul 7, 2010 at 3:24 PM, wateriestfire <[email protected]> >> wrote: >>> >>> Here is the original source code for ReactionBalancer.java, it is >>> incompatible with the newest version of the CDK, I don't know if it >>> helps, I >>> have tried converting it myself to work with the newest versions, but I >>> haven't been able to get it right. >>> >>> Thanks again! >>> http://old.nabble.com/file/p29096830/ReactionBalancer.java >>> ReactionBalancer.java >>> >>> >>> wateriestfire wrote: >>>> >>>> ReactionBalancer used to be a class in the CDK, and what it did was >>>> check >>>> to see if a reaction could be balanced, It was then removed... Now I >>>> have >>>> a list of reactions, and while I am parsing them, I need to know if they >>>> can be balanced, or to actually balance them would be nice too. >>>> >>>> Is there a class in the CDK that can do this? >>>> >>>> Thanks, >>>> >>>> >>>> >>> >>> -- >>> View this message in context: >>> http://old.nabble.com/Balancing-Chemical-Reactions--tp29095305p29096830.html >>> Sent from the cdk-user mailing list archive at Nabble.com. >>> >>> >>> ------------------------------------------------------------------------------ >>> This SF.net email is sponsored by Sprint >>> What will you do first with EVO, the first 4G phone? >>> Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first >>> _______________________________________________ >>> Cdk-user mailing list >>> [email protected] >>> https://lists.sourceforge.net/lists/listinfo/cdk-user >>> >> >> ------------------------------------------------------------------------------ >> This SF.net email is sponsored by Sprint >> What will you do first with EVO, the first 4G phone? >> Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first >> _______________________________________________ >> Cdk-user mailing list >> [email protected] >> https://lists.sourceforge.net/lists/listinfo/cdk-user >> >> > > -- > View this message in context: > http://old.nabble.com/Balancing-Chemical-Reactions--tp29095305p29099865.html > Sent from the cdk-user mailing list archive at Nabble.com. > > > ------------------------------------------------------------------------------ > This SF.net email is sponsored by Sprint > What will you do first with EVO, the first 4G phone? > Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first > _______________________________________________ > Cdk-user mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-user > ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
