>> Q: What was the reasoning behind using doubles instead of floats? Is >> it the case that this level of precision (or range) is needed? Is there any type of calculation in chemistry where it would ever make sense to have that much range & precision?
> I did not report it yet, as I was wondering if the increased precision > had effects on the performance... (which it should...) At one level, some of the biggest challenges in improving performance are bus bandwidth and cache hit ration. So moving around 8 bytes at a time is more expensive than moving around 4 bytes at a time. Because it uses more bus bandwidth and reduces cache effectiveness. > but haven't had > time to do some real test... though the effect seems rather marginal... I am sure that the direct effects are marginal. But, in my opinion, Unless there is a real application-level need to do it, using 8 bytes when 4 will do is wasteful. We could use 8 byte integers for everything too, but we don't. In most cases there is no need for it. > but this may also be caused by the removal of a number of method > calls... which was one of the advantageous effects of the move to CDK > ... I assume that moving to CDK is a good thing. Miguel ------------------------------------------------------- This sf.net email is sponsored by:ThinkGeek Welcome to geek heaven. http://thinkgeek.com/sf _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
