From mathieu@ripault.cea.fr Thu Oct 23 06:32:27 1997 Received: from nenuphar.saclay.cea.fr for mathieu@ripault.cea.fr by www.ccl.net (8.8.3/950822.1) id GAA05268; Thu, 23 Oct 1997 06:14:40 -0400 (EDT) Received: from muguet.saclay.cea.fr (muguet.saclay.cea.fr [132.166.192.6]) by nenuphar.saclay.cea.fr (8.8.5/ CEANET-ROUTER-3.0) with ESMTP id MAA14921 for ; Thu, 23 Oct 1997 12:14:30 +0200 (MET DST) Received: from cerbere.limeil.cea.fr (cerbere.bruyeres.cea.fr [132.165.76.1]) by muguet.saclay.cea.fr (8.8.5/ CEANET-ROUTER-3.0) with SMTP id MAA08656 for ; Thu, 23 Oct 1997 12:14:21 +0200 (MET DST) Received: by cerbere.limeil.cea.fr (CEANET-1.1+) id AA27074; Thu, 23 Oct 1997 12:14:07 +0200 Received: from vienne.ripault.cea.fr(132.165.32.4) by cerbere via smap id sma026584; Thu Oct 23 12:11:51 1997 Received: from vienne.ripault.cea.fr (localhost [127.0.0.1]) by ripault.cea.fr (8.8.4/8.7.3) with SMTP id JAA00937 for ; Thu, 23 Oct 1997 09:20:01 +0200 Sender: mathieu@ripault.cea.fr Message-Id: <344EFAA0.24E258B8@ripault.cea.fr> Date: Thu, 23 Oct 1997 09:20:00 +0200 From: Didier MATHIEU Organization: CEA - Le Ripault X-Mailer: Mozilla 3.0 (X11; I; Linux 2.0.27 i586) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: langage Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, I am a new subscriber to CCL. I read recently a discussion about OO programming in computational chemistry, dealing mostly with Fortran, C and C++ langages. For me I have to choose a programming langage. Indeed, facing a serious need for a broad range of specific programs for molecular engineering of energetic materials (implementing simple and efficient empirical models based on molecular mechanics, groups increments, QSPR relationships...) we have these programs written by students who remain in the team for short training periods (few months). In this context of fairly long-term projects with high turnover and poor communication between succesive programmers, pieces of code written by some people must be used easily by others, hence codes must be at least modular. Experience with Fortran has shown us that training students, because of the limited time allocated, are in a hurry to implement as much as possible, and resulting code is not well structured. On the other hand, since they are mostly students in physics or chemistry, most of them do not master C or C++ , although all of them have some programming experience, for instance with Pascal or Basic. According to me, none of those free langages, C, C++ and Fortran, is a good choice and I am looking for a SIMPLE langage supporting REUSABILITY and QUICK DEVELOPMENT. Maybe some at CCL have some interesting suggestions or experience ? -- Didier MATHIEU CEA - Le Ripault, BP 16 37260 Monts (France) Tel. 33(0)2.47.34.41.85