The program fitest.f for fitting molecular structures has been taken from the source given in the following mails. Raimo Uusvuori ----------------------------------------------------------------------------- From: IN%"djh@osc.edu" 21-AUG-1991 22:06:50.85 To: chemistry@osc.edu CC: Subj: fitting molecular structures Return-path: djh@osc.edu Return-path: djh@osc.edu Received: from oscsunb.osc.edu by CSC.FI; Wed, 21 Aug 91 22:06 EET Received: by oscsunb.osc.edu (5.64+IDA+kva.1/910613.15) id AA29119; Wed, 21 Aug 91 14:55:10 -0400 Received: from xipe.osc.edu by oscsunb.osc.edu (5.64+IDA+kva.1/910613.15) id AA29104; Wed, 21 Aug 91 14:54:49 -0400 Received: by xipe.osc.edu (5.64+IDA+kva/901029.12) id AA10021; Wed, 21 Aug 91 14:54:47 -0400 Date: Wed, 21 Aug 91 14:54:47 -0400 From: djh@osc.edu Subject: fitting molecular structures Sender: chemistry-request@osc.edu To: chemistry@osc.edu Errors-to: owner-chemistry@osc.edu Message-id: <9108211854.AA10021@xipe.osc.edu> X-Original-Return-Path: Precedence: bulk X-Envelope-to: ruusvuori, POLLANEN Leif.Laaksonen@vtt.fi (Leif Laaksonen) writes: >Can somebody give me a pointer to how one fits two molecular structures >on each other. I can well understand how one calculates the translation >leading to the smallest least square but how do I calculate the rotation? >It would of course be just great to receive the piece of code for doing >the rotation. Are there any other approaches for this problem? A FORTRAN code of mine (fitest.f) for fitting rigid structures is available via anonymous ftp on kekule.osc.edu, in the pub directory. It uses quaternions to effect the rotation and is not iterative (except for matrix diagonalization). Fitest should compile and load on a VAX, Sun, Iris, or CRAY. Most of the file is garbage: a main program and subroutines to generate a random reference and test molecule and fit them. The useful stuff is the routine qtrfit. It should be self-explanatory (ha!). I haven't been able to extend the method to work with a series of molecules. -- David J. Heisterberg djh@osc.edu We are NOT all The Ohio Supercomputer Center djh@ohstpy.bitnet Keynesians now. Columbus, Ohio 43212 ohstpy::djh ----------------------------------------------------------------------------- From: IN%"jkl@osc.edu" 21-AUG-1991 22:27:42.03 To: chemistry@osc.edu CC: Subj: fitest.f Return-path: jkl@osc.edu Return-path: jkl@osc.edu Received: from oscsunb.osc.edu by CSC.FI; Wed, 21 Aug 91 22:27 EET Received: by oscsunb.osc.edu (5.64+IDA+kva.1/910613.15) id AA29403; Wed, 21 Aug 91 15:14:41 -0400 Received: from krakow.osc.edu by oscsunb.osc.edu (5.64+IDA+kva.1/910613.15) id AA29397; Wed, 21 Aug 91 15:14:36 -0400 Received: from localhost by krakow.osc.edu (5.64+IDA+kva/901029.12) id AA03614; Wed, 21 Aug 91 15:14:35 -0400 Date: Wed, 21 Aug 91 15:14:34 EDT From: jkl@osc.edu Subject: fitest.f Sender: chemistry-request@osc.edu To: chemistry@osc.edu Errors-to: owner-chemistry@osc.edu Message-id: <9108211914.AA03614@krakow.osc.edu> X-Original-Return-Path: Precedence: bulk X-Envelope-to: ruusvuori, POLLANEN If you do not have ftp, and want a copy of the fitest.f file you can send the following, strange-looking message: send ../fitest.f from chemistry to OSCPOST@osc.edu or OSCPOST@OHSTPY.bitnet, and the file (circa 19kB) will be automatically forwarded to you. Jan jkl@osc.edu