D for project in computational chemistry

Rikki Cattermole via Digitalmars-d digitalmars-d at puremagic.com
Sun Aug 2 20:21:56 PDT 2015


On 3/08/2015 4:25 a.m., Yura wrote:
> Dear D coders/developers,
>
> I am just thinking on one project in computational chemistry, and it is
> sort of difficult for me to pick up the right language this project to
> be written. The project is going to deal with the generation of the
> molecular structures and will resemble to some extent some
> bio-informatic stuff. Personally I code in two languages - Python, and a
> little bit in C (just started to learn this language).
>
> While it is easy to code in Python there are two things I do not like:
>
> 1) Python is slow for nested loops (much slower comparing to C)
> 2) Python is not compiled. However, I want to work with a code which can
> be compiled and distributed as binaries (at least at the beginning).
>
> When it comes to C, it is very difficult to code (I am a chemist rather
> than computer scientist). The pointers, memory allocation, absence of
> the truly dynamically allocated arrays, etc, etc make the coding very
> long. C is too low level I believe.
>
> I just wander how D would be suitable for my purpose? Please, correct me
> if I am wrong, but in D the need of pointers is minimal, there is a
> garbage collector, the arrays can be dynamically allocated, the arrays
> can be sliced, ~=, etc which makes it similar to python at some extent.
> I tried to write a little code in D and it was very much intuitive and
> similar to what I did both in Python and C.
>
> Any hints/thoughts/advises?
>
> With kind regards,
> Yury

Everyone else seems to be focusing on the technical aspects of why 
choose/not D.

To put it simply, just have a go!
Write a small prototype.
- Did you enjoy it?
- Did it reflect what you were thinking well?
- Can others understand it?

If you need help, feel free to jump on and post on D.learn.
If you need more interactive help, come on IRC. We have a channel on 
FreeNode and even OFTC.



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