Hello, On Jun 11, Christoph Steinbeck wrote: > With respect to returning iterators *instead* of arrays: I think that this > imposes unnecessary restrictions. In various cases, one will want direct > access > to a particular element for querying and modification. If I know I want to > query > and conditionally change the value of atom 8, why should I have to call > iterator.next() eight times instead of accessing the array directly.
As I understand it will not be a problem, because the new API will have a getAtom(int) method for the random access of atoms. On the other hand, it may be helpful to have some redundancy in the API for the most common use cases. For example in the above case, when implementing a complex algorithm then there will be less typing with the availability of the getAtoms() method--compare 'A[n]' versus 'mol.getAtom(n)'. In addition, it might be even easier to read when expressions are shorter (i.e., fitting to one line instead of spanning over two or three). Best wishes, Sulev _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
