Subject: Re: CCL:Object-oriented means for computational chemistry

From: <[email-masked]>
Date: Fri, 11 Jul 97 08:35:52 gmt

Please don't confuse object-orientated programming with Windows 
     programming. OO does not have necessarily to do with DLLs and other 
     windows concepts.
     
     The benefit of OO lies in the encapsulation of code. An interface (a 
     set of properties and functions) will be provided to the outside world 
     to interact with the object. When you decide to change some code you 
     only have to worry about the object you modify. This reduced the 
     amount of code to worry about.
     
     You would only benifit from OO when you make a good object design of 
     your application. Define objects as you would recognize them in real 
     life and not as you see them as a programmer. 
     e.g. good cadidates for objects would be: 
     molecule, atom, spectrum
     bad candidates for objects are:
     MathFunctions, InputFile
     
     Before moving to OO please consider the tool which tool you choose to 
     work with. Dangerous are the hybrid OO languages like C++ which allow 
     you to write non OO code as well as OO code. Other languages do not 
     provide all OO mechanisms like inheritance etc.
     
     Switching to OO is not at all trivial and requires a lot of training. 
     I once heard a OO consultant say that with OO you cannot write 
     spagetti code (code with a lot of goto statments) anymore. You now 
     write macaroni code: the loops are shorter but the mess it the same.
     
     Kind regards,
     
     Gerrit-Jan Linker
     Analyst/Programmer
     SCT International, Manchester
     email: [email-masked]
     web:   http://members.aol.com/gjlinker/

>Who says FORTRAN cannot be "object-oriented"?  How about Windows
>FORTRAN .DLL's, or other types of FORTRAN libraries?  Please enlighten me 
>if I'm off-base, but it seems to me that the entire "object-oriented 
>thing" is simply a modern version of what we used to call a "subroutine" 
>in FORTRAN.  The only difference is that one must adopt an accepted 
>convention to define the ways in which the "object" \equiv "subroutine" 
>communicates with the outside world.

At 11:10 AM 7/10/97 +0200, Konrad Hinsen wrote:
>> FORTRAN still remains the main programming language of computational 
>> chemistry. But 
>> I wonder if anybody knew about the programs where methods computational 
>> chemistry and, in particular quantum mechanical (ab initio or
>> semiempirical), MM or QM/MM force field methods are developed by means of 
>> object-oriented languages (C++ preferably). I know Hyperchem is announced 
>